mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 12:23:41 +01:00
elk-interface bug fixes (#228)
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
This commit is contained in:
AlynJ
GitHub
parent
a072a5450f
commit
ce4aed3551
@ -167,9 +167,9 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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#change dim for each shell
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for ish in range(n_shells):
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shells[ish]['dim'] = 2*shells[ish]['dim']
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shells[ish]['dim'] *= 2
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for ish in range(n_corr_shells):
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corr_shells[ish]['dim'] = 2*corr_shells[ish]['dim']
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corr_shells[ish]['dim'] *= 2
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for ish in range(n_inequiv_shells):
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dim_reps[ish]=[2*dim_reps[ish][i] for i in range(len(dim_reps[ish]))]
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#Make temporary array of original n_orbitals
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@ -304,7 +304,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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[bz_weights,vkl]=read_Elk.read_kpoints(self)
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#symmetry matrix
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mpi.report("Reading GEOMETRY.OUT")
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#read in atom posistions, the symmetry operators (in lattice coordinates) and lattice vectors
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#read in atom positions, the symmetry operators (in lattice coordinates) and lattice vectors
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[ns, na, atpos]=read_Elk.read_geometry(self)
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#Read symmetry files
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mpi.report("Reading SYMCRYS.OUT")
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@ -351,10 +351,12 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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use_rotations = 1
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rot_mat = [numpy.identity(corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)]
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for icrsh in range(n_corr_shells):
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#incrsh = corr_to_inequiv[icrsh]
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#iatom = corr_shells[incrsh]['atom']
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#return inequivalent index
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incrsh = corr_to_inequiv[icrsh]
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#return first inequivalent corr_shell index
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jcrsh = inequiv_to_corr[incrsh]
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#want to rotate atom to first inequivalent atom in list
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iatom = 1
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iatom = corr_shells[jcrsh]['atom']
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for isym in range(n_symm):
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jatom=perm[isym][corr_shells[icrsh]['atom']-1]
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#determinant determines if crystal symmetry matrix has inversion symmetry (=-1)
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@ -490,7 +492,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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#put the energy eigenvalues arrays in TRIQS format
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hopping = self.sort_dft_eigvalues(n_spin_blocs,SO,n_k,n_orbitals,band_window,entmp,energy_unit)
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# No partial projectors generate, set to 0:
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# No partial projectors generated here, so set to 0:
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n_parproj = numpy.array([0])
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proj_mat_all = numpy.array([0])
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@ -185,10 +185,10 @@ class readElkfiles:
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na=proj[ip]['natom'] # integer which reduces when reading in atom info
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while(na>0):
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neqatom.append(int(next(R)))
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na-=neqatom[ip]
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na-=neqatom[n_inequiv_shells]
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#appends the mapping array to index of inequivalent atom in shells
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inequiv_to_corr.append(icorr)
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for ia in range(neqatom[ip]):
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for ia in range(neqatom[n_inequiv_shells]):
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corr_to_inequiv.append(n_inequiv_shells)
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at.append({name: int(val) for name, val in zip(at_entries, R)})
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shells.append(proj[ip].copy())
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@ -224,10 +224,10 @@ class readElkfiles:
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#index for the next inequivalent atom (+1 to index is not needed as this is incorporated in
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#neqatom[ish]
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n_shells+=1
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#increase the inequiv_to_corr value
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icorr+=neqatom[n_inequiv_shells]
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#increase the numer of inequivalent atoms
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n_inequiv_shells+=1
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#increase the inequiv_to_corr value
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icorr+=neqatom[ip]
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#end reading the file if read the last projector
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if (ip+1==gen_info['nproj']):
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break
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@ -483,16 +483,14 @@ class readElkfiles:
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symmat=[]
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spinmat=[]
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tr=[]
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#maximum symmetries
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nsym = 48
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#read the number of crystal symmetries
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x = next(R)
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nsym = int(atof(x[0]))
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#set up symmetry matrices
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for isym in range(nsym):
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symmat.append(numpy.zeros([3, 3], numpy.float_))
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spinmat.append(numpy.zeros([3, 3], numpy.float_))
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tr.append(numpy.zeros([3], numpy.float_))
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#read the number of crystal symmetries
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x = next(R)
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nsym = int(atof(x[0]))
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#read each symmetry
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for isym in range(nsym):
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#read the symmetry index and check it
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@ -3,4 +3,5 @@ add_subdirectory(c++)
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if(PythonSupport)
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add_subdirectory(python)
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add_subdirectory(python/plovasp)
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add_subdirectory(python/elk)
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endif()
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@ -5,7 +5,7 @@ foreach(file ${all_h5_ref_files})
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endforeach()
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# Copy other files
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FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk w90_convert EFERMI.OUT EIGVAL.OUT GEOMETRY.OUT KPOINTS.OUT LATTICE.OUT PROJ.OUT SYMCRYS.OUT WANPROJ_L02_S03_A0001.OUT DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk w90_convert DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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# List of all tests
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16
test/python/elk/CMakeLists.txt
Normal file
16
test/python/elk/CMakeLists.txt
Normal file
@ -0,0 +1,16 @@
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# load triqs helper to set up tests
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set(all_tests
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elk_convert
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elk_equiv_convert
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elk_bands_convert
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elk_bandcharacter_convert
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)
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file(GLOB all_test_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.py)
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FILE(COPY ${all_test_files} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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FILE(COPY ${all_tests} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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foreach(test_name ${all_tests})
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add_test(NAME Py_${test_name} COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${test_name}.py)
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set_property(TEST Py_${test_name} APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD})
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endforeach()
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24
test/python/elk/elk_bandcharacter_convert.py
Normal file
24
test/python/elk/elk_bandcharacter_convert.py
Normal file
@ -0,0 +1,24 @@
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import os
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from h5 import *
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from triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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import triqs.utility.mpi as mpi
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from triqs_dft_tools.converters import ElkConverter
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#get current working directory path
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cwd = format(os.getcwd())
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#location of test directory
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testdir = cwd+'/elk_bandcharacter_convert'
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#change to test directory
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os.chdir(testdir)
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Converter = ElkConverter(filename='SrVO3', repacking=True)
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Converter.hdf_file = 'elk_bc_convert.out.h5'
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Converter.convert_dft_input()
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Converter.dft_band_characters()
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if mpi.is_master_node():
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h5diff('elk_bc_convert.out.h5','elk_bc_convert.ref.h5')
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#return to cwd
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os.chdir(cwd)
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2151
test/python/elk/elk_bandcharacter_convert/BC.OUT
Normal file
2151
test/python/elk/elk_bandcharacter_convert/BC.OUT
Normal file
File diff suppressed because it is too large
Load Diff
1
test/python/elk/elk_bandcharacter_convert/EFERMI.OUT
Normal file
1
test/python/elk/elk_bandcharacter_convert/EFERMI.OUT
Normal file
@ -0,0 +1 @@
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0.3211418522
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452
test/python/elk/elk_bandcharacter_convert/EIGVAL.OUT
Normal file
452
test/python/elk/elk_bandcharacter_convert/EIGVAL.OUT
Normal file
@ -0,0 +1,452 @@
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10 : nkpt
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41 : nstsv
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1 0.000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.080910719 2.000000000
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2 -1.131688868 2.000000000
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3 -1.131688868 2.000000000
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4 -1.131688868 2.000000000
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5 -0.9440722282 2.000000000
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6 -0.4008874811 2.000000000
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7 -0.3552838642 2.000000000
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8 -0.3552838642 2.000000000
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9 -0.2841899184 2.000000000
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10 -0.2841899184 2.000000000
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11 -0.2841899184 2.000000000
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12 0.1240403569 2.000000000
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13 0.1240403569 2.000000000
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14 0.1240403569 2.000000000
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15 0.1963433343 2.000000000
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16 0.1963433343 2.000000000
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17 0.1963433343 2.000000000
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18 0.2274643503 2.000000000
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19 0.2274643503 2.000000000
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20 0.2274643503 2.000000000
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21 0.2787404949 2.000000000
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22 0.2787404949 2.000000000
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23 0.2787404949 2.000000000
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24 0.3627396357 0.1719262325E-17
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25 0.3627396357 0.1719262325E-17
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26 0.4679669877 0.000000000
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27 0.4679669877 0.000000000
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28 0.4816901801 0.000000000
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29 0.6363316249 0.000000000
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30 0.6363316249 0.000000000
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31 0.6363316249 0.000000000
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32 0.7997526405 0.000000000
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33 0.8808335095 0.000000000
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34 0.8808335095 0.000000000
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35 0.8808335095 0.000000000
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36 1.065261897 0.000000000
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37 1.106455928 0.000000000
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38 1.106455928 0.000000000
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39 1.106455928 0.000000000
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40 1.114323880 0.000000000
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41 1.114323880 0.000000000
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2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.080913192 2.000000000
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2 -1.132327830 2.000000000
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3 -1.131627115 2.000000000
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4 -1.131627115 2.000000000
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5 -0.9434460805 2.000000000
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6 -0.4030965190 2.000000000
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7 -0.3558073195 2.000000000
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8 -0.3545831853 2.000000000
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9 -0.2829724423 2.000000000
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10 -0.2829724423 2.000000000
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11 -0.2705119332 2.000000000
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12 0.9560796539E-01 2.000000000
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13 0.1228952838 2.000000000
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14 0.1228952838 2.000000000
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15 0.1683146036 2.000000000
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16 0.1683146036 2.000000000
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17 0.1775868428 2.000000000
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18 0.1784449781 2.000000000
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19 0.2167722433 2.000000000
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20 0.2167722433 2.000000000
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21 0.2810750477 2.000000000
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22 0.3212383248 0.9518010858
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23 0.3212383248 0.9518010858
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24 0.3630289787 0.1287306833E-17
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25 0.4141859734 0.000000000
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26 0.5095225832 0.000000000
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27 0.5111532546 0.000000000
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28 0.5351317989 0.000000000
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29 0.6323948955 0.000000000
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30 0.6642391007 0.000000000
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31 0.6642391007 0.000000000
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32 0.7959842788 0.000000000
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33 0.8780219214 0.000000000
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34 0.8780219214 0.000000000
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35 0.8898914875 0.000000000
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36 0.9650596386 0.000000000
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37 1.041840477 0.000000000
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38 1.050392091 0.000000000
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39 1.073097886 0.000000000
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40 1.073097886 0.000000000
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41 1.117664142 0.000000000
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3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.080912294 2.000000000
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2 -1.132926000 2.000000000
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3 -1.131564883 2.000000000
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4 -1.131564883 2.000000000
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5 -0.9428157584 2.000000000
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6 -0.4084852675 2.000000000
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7 -0.3538266768 2.000000000
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8 -0.3494064836 2.000000000
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9 -0.2817319657 2.000000000
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10 -0.2817319657 2.000000000
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11 -0.2598027528 2.000000000
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12 0.6746678860E-01 2.000000000
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13 0.1234010883 2.000000000
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14 0.1234010883 2.000000000
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15 0.1468283740 2.000000000
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16 0.1474941442 2.000000000
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17 0.1474941442 2.000000000
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18 0.1641425237 2.000000000
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19 0.2112615508 2.000000000
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20 0.2112615508 2.000000000
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21 0.2834528907 2.000000000
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22 0.3519041119 0.8732736636E-13
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23 0.3519041119 0.8732736636E-13
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24 0.3633785743 0.9075167699E-18
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25 0.4481704981 0.000000000
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26 0.5555294132 0.000000000
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27 0.5580645178 0.000000000
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28 0.6281608880 0.000000000
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29 0.6332808152 0.000000000
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30 0.6924728482 0.000000000
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31 0.6924728482 0.000000000
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32 0.7832086940 0.000000000
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33 0.7952333683 0.000000000
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34 0.8782579932 0.000000000
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35 0.8782579932 0.000000000
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36 0.9262397893 0.000000000
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37 0.9863709065 0.000000000
|
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38 1.036659717 0.000000000
|
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39 1.044273941 0.000000000
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40 1.044273941 0.000000000
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41 1.063670948 0.000000000
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4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.080910305 2.000000000
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2 -1.132253334 2.000000000
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3 -1.132203942 2.000000000
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||||
4 -1.131564292 2.000000000
|
||||
5 -0.9429128350 2.000000000
|
||||
6 -0.3974642422 2.000000000
|
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7 -0.3620613012 2.000000000
|
||||
8 -0.3528792986 2.000000000
|
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9 -0.2816629848 2.000000000
|
||||
10 -0.2755380936 2.000000000
|
||||
11 -0.2700258631 2.000000000
|
||||
12 0.8547828310E-01 2.000000000
|
||||
13 0.1039516054 2.000000000
|
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14 0.1197230548 2.000000000
|
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15 0.1233892019 2.000000000
|
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16 0.1533643762 2.000000000
|
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17 0.1753953420 2.000000000
|
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18 0.1902845589 2.000000000
|
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19 0.1940737286 2.000000000
|
||||
20 0.2141345370 2.000000000
|
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21 0.3192041970 1.748188638
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22 0.3242569533 0.8497725960E-01
|
||||
23 0.3326622013 0.1985187990E-04
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||||
24 0.3876946349 0.000000000
|
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25 0.4473600940 0.000000000
|
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26 0.5410462796 0.000000000
|
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27 0.5568988188 0.000000000
|
||||
28 0.5594024472 0.000000000
|
||||
29 0.6584119710 0.000000000
|
||||
30 0.6720929654 0.000000000
|
||||
31 0.6729354315 0.000000000
|
||||
32 0.7948725946 0.000000000
|
||||
33 0.8323960461 0.000000000
|
||||
34 0.8621206515 0.000000000
|
||||
35 0.8968767900 0.000000000
|
||||
36 0.9026311112 0.000000000
|
||||
37 1.007375063 0.000000000
|
||||
38 1.029511860 0.000000000
|
||||
39 1.074335499 0.000000000
|
||||
40 1.076877573 0.000000000
|
||||
41 1.128715119 0.000000000
|
||||
|
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|
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5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.080915141 2.000000000
|
||||
2 -1.132870627 2.000000000
|
||||
3 -1.132197689 2.000000000
|
||||
4 -1.131556232 2.000000000
|
||||
5 -0.9423759464 2.000000000
|
||||
6 -0.3957985951 2.000000000
|
||||
7 -0.3591886159 2.000000000
|
||||
8 -0.3541237899 2.000000000
|
||||
9 -0.2803411887 2.000000000
|
||||
10 -0.2742745846 2.000000000
|
||||
11 -0.2649434107 2.000000000
|
||||
12 0.6526613075E-01 2.000000000
|
||||
13 0.8555139358E-01 2.000000000
|
||||
14 0.9994023730E-01 2.000000000
|
||||
15 0.1245618184 2.000000000
|
||||
16 0.1367849583 2.000000000
|
||||
17 0.1699818355 2.000000000
|
||||
18 0.1826235005 2.000000000
|
||||
19 0.1855674021 2.000000000
|
||||
20 0.2170412769 2.000000000
|
||||
21 0.3221154165 0.5483412414
|
||||
22 0.3512664744 0.1652238712E-12
|
||||
23 0.3540552436 0.1016074878E-13
|
||||
24 0.3921830393 0.000000000
|
||||
25 0.4807900650 0.000000000
|
||||
26 0.5824822151 0.000000000
|
||||
27 0.6006494969 0.000000000
|
||||
28 0.6229834244 0.000000000
|
||||
29 0.6657915676 0.000000000
|
||||
30 0.6890583666 0.000000000
|
||||
31 0.6988887480 0.000000000
|
||||
32 0.7600570316 0.000000000
|
||||
33 0.7996674572 0.000000000
|
||||
34 0.8243421355 0.000000000
|
||||
35 0.8498168438 0.000000000
|
||||
36 0.8644313430 0.000000000
|
||||
37 0.9690404303 0.000000000
|
||||
38 0.9869111018 0.000000000
|
||||
39 1.034862996 0.000000000
|
||||
40 1.123680910 0.000000000
|
||||
41 1.128338774 0.000000000
|
||||
|
||||
|
||||
6 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080919469 2.000000000
|
||||
2 -1.132821084 2.000000000
|
||||
3 -1.132821084 2.000000000
|
||||
4 -1.131556348 2.000000000
|
||||
5 -0.9419324869 2.000000000
|
||||
6 -0.3708454422 2.000000000
|
||||
7 -0.3675374714 2.000000000
|
||||
8 -0.3675374714 2.000000000
|
||||
9 -0.2789251686 2.000000000
|
||||
10 -0.2680364299 2.000000000
|
||||
11 -0.2680364299 2.000000000
|
||||
12 0.5665044947E-01 2.000000000
|
||||
13 0.5993672712E-01 2.000000000
|
||||
14 0.7465522865E-01 2.000000000
|
||||
15 0.1269678633 2.000000000
|
||||
16 0.1269678633 2.000000000
|
||||
17 0.1634606660 2.000000000
|
||||
18 0.1830616585 2.000000000
|
||||
19 0.1830616585 2.000000000
|
||||
20 0.2395130027 2.000000000
|
||||
21 0.3509860322 0.2187093199E-12
|
||||
22 0.3509860322 0.2187093199E-12
|
||||
23 0.3642441292 0.3818993694E-18
|
||||
24 0.4008409014 0.000000000
|
||||
25 0.5180680383 0.000000000
|
||||
26 0.6064481133 0.000000000
|
||||
27 0.6159910732 0.000000000
|
||||
28 0.6990396042 0.000000000
|
||||
29 0.6990396042 0.000000000
|
||||
30 0.7103343650 0.000000000
|
||||
31 0.7103343650 0.000000000
|
||||
32 0.7116369197 0.000000000
|
||||
33 0.7967413206 0.000000000
|
||||
34 0.8017159443 0.000000000
|
||||
35 0.8017159443 0.000000000
|
||||
36 0.8135759124 0.000000000
|
||||
37 0.8435846616 0.000000000
|
||||
38 0.9580135283 0.000000000
|
||||
39 1.078257120 0.000000000
|
||||
40 1.131319957 0.000000000
|
||||
41 1.131319957 0.000000000
|
||||
|
||||
|
||||
7 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080913977 2.000000000
|
||||
2 -1.132241567 2.000000000
|
||||
3 -1.132172610 2.000000000
|
||||
4 -1.132172610 2.000000000
|
||||
5 -0.9424245661 2.000000000
|
||||
6 -0.3896839024 2.000000000
|
||||
7 -0.3569612248 2.000000000
|
||||
8 -0.3569612248 2.000000000
|
||||
9 -0.2818665975 2.000000000
|
||||
10 -0.2818665975 2.000000000
|
||||
11 -0.2671909185 2.000000000
|
||||
12 0.7777182412E-01 2.000000000
|
||||
13 0.1043736460 2.000000000
|
||||
14 0.1043736460 2.000000000
|
||||
15 0.1248592859 2.000000000
|
||||
16 0.1248592859 2.000000000
|
||||
17 0.1271180017 2.000000000
|
||||
18 0.2063953518 2.000000000
|
||||
19 0.2063953518 2.000000000
|
||||
20 0.2182014310 2.000000000
|
||||
21 0.3336490598 0.7399751479E-05
|
||||
22 0.3371547059 0.2221958420E-06
|
||||
23 0.3371547059 0.2221958420E-06
|
||||
24 0.4466894690 0.000000000
|
||||
25 0.4466894690 0.000000000
|
||||
26 0.5645507189 0.000000000
|
||||
27 0.5734253551 0.000000000
|
||||
28 0.5734253551 0.000000000
|
||||
29 0.6611231280 0.000000000
|
||||
30 0.6611231280 0.000000000
|
||||
31 0.6990740795 0.000000000
|
||||
32 0.7649259038 0.000000000
|
||||
33 0.8586074180 0.000000000
|
||||
34 0.8599856377 0.000000000
|
||||
35 0.8599856377 0.000000000
|
||||
36 0.9036846531 0.000000000
|
||||
37 1.014152150 0.000000000
|
||||
38 1.014152150 0.000000000
|
||||
39 1.058268396 0.000000000
|
||||
40 1.080994750 0.000000000
|
||||
41 1.080994750 0.000000000
|
||||
|
||||
|
||||
8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080917842 2.000000000
|
||||
2 -1.132810191 2.000000000
|
||||
3 -1.132178689 2.000000000
|
||||
4 -1.132133755 2.000000000
|
||||
5 -0.9419326068 2.000000000
|
||||
6 -0.3836090418 2.000000000
|
||||
7 -0.3586874610 2.000000000
|
||||
8 -0.3507955565 2.000000000
|
||||
9 -0.2892621023 2.000000000
|
||||
10 -0.2733714081 2.000000000
|
||||
11 -0.2729057127 2.000000000
|
||||
12 0.6418299998E-01 2.000000000
|
||||
13 0.8759567473E-01 2.000000000
|
||||
14 0.9829632474E-01 2.000000000
|
||||
15 0.1062288532 2.000000000
|
||||
16 0.1087052035 2.000000000
|
||||
17 0.1320017691 2.000000000
|
||||
18 0.2052277810 2.000000000
|
||||
19 0.2110865712 2.000000000
|
||||
20 0.2216363259 2.000000000
|
||||
21 0.3392602726 0.2705826697E-07
|
||||
22 0.3563641889 0.1009632998E-14
|
||||
23 0.3578146533 0.2367199275E-15
|
||||
24 0.4454329802 0.000000000
|
||||
25 0.4886828615 0.000000000
|
||||
26 0.5891619040 0.000000000
|
||||
27 0.6102869679 0.000000000
|
||||
28 0.6180362420 0.000000000
|
||||
29 0.6198659280 0.000000000
|
||||
30 0.6847871478 0.000000000
|
||||
31 0.7249610770 0.000000000
|
||||
32 0.7388741744 0.000000000
|
||||
33 0.8161765665 0.000000000
|
||||
34 0.8171066678 0.000000000
|
||||
35 0.8708867936 0.000000000
|
||||
36 0.8867366925 0.000000000
|
||||
37 1.002008651 0.000000000
|
||||
38 1.012283145 0.000000000
|
||||
39 1.019094714 0.000000000
|
||||
40 1.021550943 0.000000000
|
||||
41 1.047281587 0.000000000
|
||||
|
||||
|
||||
9 0.5000000000 0.5000000000 0.2500000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080921208 2.000000000
|
||||
2 -1.132758919 2.000000000
|
||||
3 -1.132758919 2.000000000
|
||||
4 -1.132120891 2.000000000
|
||||
5 -0.9414857882 2.000000000
|
||||
6 -0.3596463817 2.000000000
|
||||
7 -0.3591916696 2.000000000
|
||||
8 -0.3591916696 2.000000000
|
||||
9 -0.2880719366 2.000000000
|
||||
10 -0.2806057945 2.000000000
|
||||
11 -0.2806057945 2.000000000
|
||||
12 0.5632350428E-01 2.000000000
|
||||
13 0.7486414202E-01 2.000000000
|
||||
14 0.7925223837E-01 2.000000000
|
||||
15 0.1088394444 2.000000000
|
||||
16 0.1088394444 2.000000000
|
||||
17 0.1098299671 2.000000000
|
||||
18 0.2164711067 2.000000000
|
||||
19 0.2164711067 2.000000000
|
||||
20 0.2410400547 2.000000000
|
||||
21 0.3601440639 0.2304542190E-16
|
||||
22 0.3601440639 0.2304542190E-16
|
||||
23 0.3681877805 0.7400190809E-20
|
||||
24 0.4633895547 0.000000000
|
||||
25 0.5180560839 0.000000000
|
||||
26 0.5766243705 0.000000000
|
||||
27 0.6015462211 0.000000000
|
||||
28 0.6015462211 0.000000000
|
||||
29 0.6440257884 0.000000000
|
||||
30 0.6771775015 0.000000000
|
||||
31 0.7573218889 0.000000000
|
||||
32 0.7573218889 0.000000000
|
||||
33 0.7888483172 0.000000000
|
||||
34 0.8361695632 0.000000000
|
||||
35 0.8661467170 0.000000000
|
||||
36 0.8941930697 0.000000000
|
||||
37 0.8941930697 0.000000000
|
||||
38 0.9781855322 0.000000000
|
||||
39 1.024091390 0.000000000
|
||||
40 1.057340734 0.000000000
|
||||
41 1.057340734 0.000000000
|
||||
|
||||
|
||||
10 0.5000000000 0.5000000000 0.5000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080926396 2.000000000
|
||||
2 -1.132723022 2.000000000
|
||||
3 -1.132723022 2.000000000
|
||||
4 -1.132723022 2.000000000
|
||||
5 -0.9410358021 2.000000000
|
||||
6 -0.3473222677 2.000000000
|
||||
7 -0.3473222677 2.000000000
|
||||
8 -0.3473222677 2.000000000
|
||||
9 -0.2965701321 2.000000000
|
||||
10 -0.2965701321 2.000000000
|
||||
11 -0.2965701321 2.000000000
|
||||
12 0.4839222801E-01 2.000000000
|
||||
13 0.7509750354E-01 2.000000000
|
||||
14 0.7509750354E-01 2.000000000
|
||||
15 0.9821261827E-01 2.000000000
|
||||
16 0.9821261827E-01 2.000000000
|
||||
17 0.9821261827E-01 2.000000000
|
||||
18 0.2427208549 2.000000000
|
||||
19 0.2427208549 2.000000000
|
||||
20 0.2427208549 2.000000000
|
||||
21 0.3724696266 0.000000000
|
||||
22 0.3724696266 0.000000000
|
||||
23 0.3724696266 0.000000000
|
||||
24 0.5181679962 0.000000000
|
||||
25 0.5181679962 0.000000000
|
||||
26 0.5489633359 0.000000000
|
||||
27 0.5489633359 0.000000000
|
||||
28 0.5489633359 0.000000000
|
||||
29 0.6285960801 0.000000000
|
||||
30 0.7678537640 0.000000000
|
||||
31 0.7678537640 0.000000000
|
||||
32 0.7814962951 0.000000000
|
||||
33 0.7814962951 0.000000000
|
||||
34 0.7814962951 0.000000000
|
||||
35 0.8648320260 0.000000000
|
||||
36 0.9932576734 0.000000000
|
||||
37 0.9932576734 0.000000000
|
||||
38 0.9932576734 0.000000000
|
||||
39 1.011396116 0.000000000
|
||||
40 1.011396116 0.000000000
|
||||
41 1.011396116 0.000000000
|
||||
|
||||
31
test/python/elk/elk_bandcharacter_convert/GEOMETRY.OUT
Normal file
31
test/python/elk/elk_bandcharacter_convert/GEOMETRY.OUT
Normal file
@ -0,0 +1,31 @@
|
||||
|
||||
scale
|
||||
1.0
|
||||
|
||||
scale1
|
||||
1.0
|
||||
|
||||
scale2
|
||||
1.0
|
||||
|
||||
scale3
|
||||
1.0
|
||||
|
||||
avec
|
||||
7.260500000 0.000000000 0.000000000
|
||||
0.000000000 7.260500000 0.000000000
|
||||
0.000000000 0.000000000 7.260500000
|
||||
|
||||
atoms
|
||||
3 : nspecies
|
||||
'Sr.in' : spfname
|
||||
1 : natoms; atpos, bfcmt below
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
'V.in' : spfname
|
||||
1 : natoms; atpos, bfcmt below
|
||||
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
'O.in' : spfname
|
||||
3 : natoms; atpos, bfcmt below
|
||||
0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
11
test/python/elk/elk_bandcharacter_convert/KPOINTS.OUT
Normal file
11
test/python/elk/elk_bandcharacter_convert/KPOINTS.OUT
Normal file
@ -0,0 +1,11 @@
|
||||
10 : nkpt; k-point, vkl, wkpt, nmat below
|
||||
1 0.000000000 0.000000000 0.000000000 0.1562500000E-01 401
|
||||
2 0.2500000000 0.000000000 0.000000000 0.9375000000E-01 397
|
||||
3 0.5000000000 0.000000000 0.000000000 0.4687500000E-01 372
|
||||
4 0.2500000000 0.2500000000 0.000000000 0.1875000000 374
|
||||
5 0.5000000000 0.2500000000 0.000000000 0.1875000000 386
|
||||
6 0.5000000000 0.5000000000 0.000000000 0.4687500000E-01 392
|
||||
7 0.2500000000 0.2500000000 0.2500000000 0.1250000000 386
|
||||
8 0.5000000000 0.2500000000 0.2500000000 0.1875000000 386
|
||||
9 0.5000000000 0.5000000000 0.2500000000 0.9375000000E-01 388
|
||||
10 0.5000000000 0.5000000000 0.5000000000 0.1562500000E-01 396
|
||||
41
test/python/elk/elk_bandcharacter_convert/LATTICE.OUT
Normal file
41
test/python/elk/elk_bandcharacter_convert/LATTICE.OUT
Normal file
@ -0,0 +1,41 @@
|
||||
|
||||
+----------------------------+
|
||||
| Real-space lattice vectors |
|
||||
+----------------------------+
|
||||
|
||||
vector a1 : 7.260500000 0.000000000 0.000000000
|
||||
vector a2 : 0.000000000 7.260500000 0.000000000
|
||||
vector a3 : 0.000000000 0.000000000 7.260500000
|
||||
|
||||
Stored column-wise as a matrix :
|
||||
7.260500000 0.000000000 0.000000000
|
||||
0.000000000 7.260500000 0.000000000
|
||||
0.000000000 0.000000000 7.260500000
|
||||
|
||||
Inverse of matrix :
|
||||
0.1377315612 0.000000000 0.000000000
|
||||
0.000000000 0.1377315612 0.000000000
|
||||
0.000000000 0.000000000 0.1377315612
|
||||
|
||||
Unit cell volume : 382.7362428
|
||||
|
||||
|
||||
+----------------------------------+
|
||||
| Reciprocal-space lattice vectors |
|
||||
+----------------------------------+
|
||||
|
||||
vector b1 : 0.8653929216 0.000000000 0.000000000
|
||||
vector b2 : 0.000000000 0.8653929216 0.000000000
|
||||
vector b3 : 0.000000000 0.000000000 0.8653929216
|
||||
|
||||
Stored column-wise as a matrix :
|
||||
0.8653929216 0.000000000 0.000000000
|
||||
0.000000000 0.8653929216 0.000000000
|
||||
0.000000000 0.000000000 0.8653929216
|
||||
|
||||
Inverse of matrix :
|
||||
1.155544464 0.000000000 0.000000000
|
||||
0.000000000 1.155544464 0.000000000
|
||||
0.000000000 0.000000000 1.155544464
|
||||
|
||||
Brillouin zone volume : 0.6480970070
|
||||
8
test/python/elk/elk_bandcharacter_convert/PROJ.OUT
Normal file
8
test/python/elk/elk_bandcharacter_convert/PROJ.OUT
Normal file
@ -0,0 +1,8 @@
|
||||
1 10 1 0 5 : nproj, nkpt, nspinor, spinorb, natmtot
|
||||
1 : Proj index
|
||||
2 1 2 3 : Species index, natoms, l, lm submatrix size
|
||||
1 : Subset no. of equivalent atoms
|
||||
1 2 : atom, spatom
|
||||
3 4 5 : lm indices
|
||||
1 : Cubic Harmonics
|
||||
|
||||
580
test/python/elk/elk_bandcharacter_convert/SYMCRYS.OUT
Normal file
580
test/python/elk/elk_bandcharacter_convert/SYMCRYS.OUT
Normal file
@ -0,0 +1,580 @@
|
||||
|
||||
(translation vectors and rotation matrices are in lattice coordinates)
|
||||
|
||||
48 : nsymcrys
|
||||
|
||||
Crystal symmetry : 1
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 2
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 3
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 4
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 5
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 6
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 7
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 8
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 9
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 10
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 11
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 12
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 13
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 14
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 15
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 16
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 17
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 18
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 19
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 20
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 21
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 22
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 23
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 24
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 25
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 26
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
-1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 27
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 28
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 -1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 29
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 30
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 31
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 32
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 33
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 34
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
-1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 35
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 36
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 -1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 37
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 38
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 39
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 40
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 41
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 42
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 -1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 43
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 44
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 -1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 45
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 46
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 47
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 48
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
@ -0,0 +1,141 @@
|
||||
10 5 3 : number of k-points, lmmax, reduced lmmax
|
||||
1 0.000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 12 28 : spinor index, minimum and maximum band indices
|
||||
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.7795494640664351E-015 1.2776560365366689E-033 -0.48033027589968202 -0.30182410550742983 -0.42211967324074606 0.0000000000000000 0.0000000000000000 3.5748250748869175E-034 1.0724475224660752E-033 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -5.8038606982369813E-015 -1.2776560365366689E-033 0.48033027589968202 0.30182410550742983 0.42211967324074606 0.0000000000000000 0.0000000000000000 -3.5748250748869175E-034 -1.0724475224660752E-033 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.7105655955802212E-031 6.3882801826833444E-034 -6.6550957365569281E-017 -2.1138614120121491E-017 -4.6399095851368767E-017 0.0000000000000000 0.0000000000000000 2.7914921757873600E-018 8.3744765273620791E-018 0.0000000000000000
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|
||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -2.8255013034021984E-031 1.5172165433872943E-033 0.43321280875551299 -0.54988314907614744 -9.9775587396690527E-002 0.0000000000000000 0.0000000000000000 7.0219778256707301E-035 2.1065933477012192E-034 0.0000000000000000
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||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6510026068043968E-031 3.7367733404265051E-015 0.28567371515838208 0.32639043313926341 -0.55844408562618808 0.0000000000000000 0.0000000000000000 -1.3618381237664447E-034 -4.0855143712993341E-034 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -5.6510026068043968E-031 3.7629626999920564E-015 0.28567371515838241 0.32639043313926330 -0.55844408562618786 0.0000000000000000 0.0000000000000000 1.3618381237664447E-034 4.0855143712993341E-034 0.0000000000000000
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||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8255013034021984E-031 -1.5172165433872943E-033 -0.43321280875551299 0.54988314907614744 9.9775587396690527E-002 0.0000000000000000 0.0000000000000000 -7.0219778256707301E-035 -2.1065933477012192E-034 0.0000000000000000
|
||||
|
||||
2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 12 28 : spinor index, minimum and maximum band indices
|
||||
-1.1479430934821716E-015 -4.1201831605635411E-002 3.2486659603760099E-002 -0.12807750971585008 -0.14798916110561403 6.5050108630656391E-015 -1.5203412994034713E-016 -5.5437384367849923E-002 -4.7068691699284550E-002 3.8676270967438337E-015 0.28354081699962441 0.35108151134858573 2.0116336114354248E-015 -9.6208564025172474E-016 6.0267012407814007E-016 -3.6044046536419372E-017 -8.7189011147812559E-016
|
||||
8.5377531061272291E-030 -3.2486659603760328E-002 -4.1201831605645070E-002 -0.14798916110561686 0.12807750971585027 -4.8386162189772038E-029 1.1319321334491101E-030 4.7068691699284550E-002 -5.5437384367842069E-002 -0.50000000588867755 -0.35108151134858362 0.28354081699963019 -1.4965863616643814E-029 7.1586280823072410E-030 -4.4832527087694744E-030 2.6846185502485039E-031 6.4859609978193888E-030
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||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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||||
9.6023541003411349E-030 3.2486659603757316E-002 4.1201831605643016E-002 0.14798916110561308 -0.12807750971584711 -5.4388032826178798E-029 1.2663340192084875E-030 -4.7068691699288519E-002 5.5437384367849549E-002 -0.50000000588868243 0.35108151134858584 -0.28354081699962064 -1.6806651697050644E-029 8.0332260598548725E-030 -5.0369932458614618E-030 2.9974335319816809E-031 7.2871449951516586E-030
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|
||||
-6.5185430169567432E-002 3.5038568544752728E-002 6.5914736754187509E-003 0.15525577702516671 -6.8417886978873821E-003 -8.2533393249869955E-002 -7.8168717743375485E-004 1.6579945584513561E-002 0.0000000000000000 -0.26850385997716264 -0.30136108599967532 0.21680511699339683 -2.5889253990975781E-003 -1.5209320034720286E-002 -1.3345850802680918E-002 -4.6941946680567830E-002 2.6538822391732407E-002
|
||||
|
||||
8 0.5000000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 12 26 : spinor index, minimum and maximum band indices
|
||||
-6.3902110296014757E-017 -9.3076033745933400E-018 1.4574573712154764E-018 6.3625020862179494E-017 6.9786660235996577E-018 3.9635343096053287E-017 -1.0602157366543321E-017 -2.0603807915533907E-020 4.4108003956556141E-019 3.4956394117262753E-018 -1.8376999757161989E-019 -3.0927763597852459E-018 0.0000000000000000 -3.1137320462453242E-019 -2.0826701349418139E-020
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||||
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||||
6.3902110296014757E-017 9.3076033745933400E-018 -1.4574573712154764E-018 -6.3625020862179494E-017 -6.9786660235996577E-018 -3.9635343096053287E-017 1.0602157366543321E-017 2.0603807915533907E-020 -4.4108003956556141E-019 -3.4956394117262753E-018 1.8376999757161989E-019 3.0927763597852459E-018 0.0000000000000000 3.1137320462453242E-019 2.0826701349418139E-020
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||||
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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-2.7423270555167752E-002 -1.2973986782186648E-016 0.12444747797607361 1.0223036072694910E-014 -1.3569121362929055E-016 -0.25027440594582290 1.9614254233517085E-020 3.5101685432529068E-017 -4.4137131296789429E-017 -0.64840593534262703 3.1307982840172554E-016 3.0948187181129249E-016 0.0000000000000000 -2.6329699945602310E-002 3.5481417918511137E-017
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||||
5.1382803247400577E-020 -0.18939373930528286 9.8521484661681720E-018 1.4975546199713079E-014 0.19906928784828906 4.6893752270371995E-019 3.4045953094161118E-035 5.1234444209262001E-002 6.4757479001681537E-002 1.2149139736317286E-018 0.45697153295107440 -0.45406815591364624 0.0000000000000000 4.9333787126022779E-020 5.1788702007072474E-002
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||||
|
||||
9 0.5000000000 0.5000000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 12 26 : spinor index, minimum and maximum band indices
|
||||
0.0000000000000000 -1.8230783598022972E-014 0.19293299718525062 2.5466225671343455E-016 1.0409089582396298E-015 1.5326428947128836E-028 1.1573175490054142E-016 -1.3550276889043726E-016 0.0000000000000000 -1.8661991535287374E-014 -3.5152784546027826E-014 -0.46127742169477443 0.0000000000000000 1.9322950357351540E-015 0.0000000000000000
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0.0000000000000000 7.1307488708024601E-029 -7.5579680122416447E-016 -0.27507746919793985 -9.1363091035742541E-002 2.7706028680412377E-014 1.4396808402775799E-002 4.5999674987817193E-002 0.0000000000000000 -0.58187627301991085 0.27401082087626072 1.8070107492244622E-015 0.0000000000000000 -7.5695833700634030E-030 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 -1.1638664467388150E-028 1.2328740225980597E-015 -9.1363091035743693E-002 0.27507746919793874 6.6430297191598048E-014 4.5999674987818318E-002 -1.4396808402775334E-002 0.0000000000000000 -0.27401082087626039 -0.58187627301991118 5.6651283044966971E-014 0.0000000000000000 1.2347687478599862E-029 0.0000000000000000
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0.0000000000000000 1.8230783598022972E-014 -0.19293299718525062 -2.5466225671343455E-016 -1.0409089582396298E-015 -1.5326428947128836E-028 -1.1573175490054142E-016 1.3550276889043726E-016 0.0000000000000000 1.8661991535287374E-014 3.5152784546027826E-014 0.46127742169477443 0.0000000000000000 -1.9322950357351540E-015 0.0000000000000000
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0.0000000000000000 1.8209780391112807E-014 -0.19293299718525059 -2.6360054071206119E-016 -1.0849558116118420E-015 -1.6039482283692331E-028 -1.2080760720516328E-016 1.4098863375687541E-016 0.0000000000000000 1.8621223863448538E-014 3.5178394099917911E-014 0.46127742169477443 0.0000000000000000 -1.9322950357351540E-015 0.0000000000000000
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0.0000000000000000 1.1931507925383082E-028 -1.2629814828551432E-015 9.1363091035743665E-002 -0.27507746919793874 -6.6430297191598061E-014 -4.5999674987818290E-002 1.4396808402775303E-002 0.0000000000000000 0.27401082087626039 0.58187627301991096 -5.6564282479981723E-014 0.0000000000000000 -1.2649224783478277E-029 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 -7.6399142749002089E-029 8.0827335401526789E-016 0.27507746919793996 9.1363091035742680E-002 -2.7811681194123867E-014 -1.4396808402775827E-002 -4.5999674987817159E-002 0.0000000000000000 0.58187627301991085 -0.27401082087626094 -1.9324752852243200E-015 0.0000000000000000 8.0951553765635636E-030 0.0000000000000000
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0.0000000000000000 -1.8209780391112807E-014 0.19293299718525059 2.6360054071206119E-016 1.0849558116118420E-015 1.6039482283692331E-028 1.2080760720516328E-016 -1.4098863375687541E-016 0.0000000000000000 -1.8621223863448538E-014 -3.5178394099917911E-014 -0.46127742169477443 0.0000000000000000 1.9322950357351540E-015 0.0000000000000000
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||||
|
||||
10 0.5000000000 0.5000000000 0.5000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 12 28 : spinor index, minimum and maximum band indices
|
||||
1.8148523246257962E-036 -1.8037678867527362E-031 0.0000000000000000 0.10927326990241099 -8.6606668049354504E-002 -0.25411162833313000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.36421554683710755 0.10704988537924737 -0.52141469054033052 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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7.2594092985031848E-036 -6.9472764684368455E-015 0.0000000000000000 -0.22220175151177129 0.12479335934108766 -0.13808360224645716 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.49331257156752861 0.30519835063327866 -0.28192657826638179 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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-2.2364641157415879E-018 -3.9333031062017203E-018 0.0000000000000000 -1.8675142556531655E-018 7.9250467726595417E-020 6.0409650092118317E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 -2.3004004700794433E-018 -7.1582385332678389E-018 -3.7238990687529476E-018 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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||||
2.2364641157415879E-018 3.9333031062017203E-018 0.0000000000000000 1.8675142556531655E-018 -7.9250467726595417E-020 -6.0409650092118317E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.3004004700794433E-018 7.1582385332678389E-018 3.7238990687529476E-018 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
|
||||
40
test/python/elk/elk_bandcharacter_convert/elk.in
Normal file
40
test/python/elk/elk_bandcharacter_convert/elk.in
Normal file
@ -0,0 +1,40 @@
|
||||
tasks
|
||||
0
|
||||
803
|
||||
|
||||
ngridk
|
||||
4 4 4
|
||||
|
||||
! Path for species files
|
||||
sppath
|
||||
'/home/elk-6.2.8/species/'
|
||||
|
||||
! Maximum length for G+k vectors
|
||||
rgkmax
|
||||
7.0
|
||||
|
||||
avec
|
||||
7.260500000 0.000000000 0.000000000
|
||||
0.000000000 7.260500000 0.000000000
|
||||
0.000000000 0.000000000 7.260500000
|
||||
|
||||
atoms
|
||||
3 : nspecies
|
||||
'Sr.in' : spfname
|
||||
1 : natoms; atposl, bfcmt below
|
||||
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
'V.in' : spfname
|
||||
1 : natoms; atposl, bfcmt below
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
'O.in' : spfname
|
||||
3 : natoms; atposl, bfcmt below
|
||||
0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
|
||||
!Wannier projectors
|
||||
wanproj !projector flag
|
||||
1 !number of projectors - next 3 lines are repeated for each projector
|
||||
2 2 3 !species, l, reduced max lm (rlmmax) value
|
||||
7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)
|
||||
-0.294 0.27562 ![-8.0, 7.5] eV t2g correlated energy window
|
||||
BIN
test/python/elk/elk_bandcharacter_convert/elk_bc_convert.ref.h5
Normal file
BIN
test/python/elk/elk_bandcharacter_convert/elk_bc_convert.ref.h5
Normal file
Binary file not shown.
24
test/python/elk/elk_bands_convert.py
Normal file
24
test/python/elk/elk_bands_convert.py
Normal file
@ -0,0 +1,24 @@
|
||||
import os
|
||||
from h5 import *
|
||||
from triqs.utility.comparison_tests import *
|
||||
from triqs.utility.h5diff import h5diff
|
||||
import triqs.utility.mpi as mpi
|
||||
|
||||
from triqs_dft_tools.converters import ElkConverter
|
||||
#get current working directory path
|
||||
cwd = format(os.getcwd())
|
||||
#location of test directory
|
||||
testdir = cwd+'/elk_bands_convert'
|
||||
#change to test directory
|
||||
os.chdir(testdir)
|
||||
|
||||
Converter = ElkConverter(filename='SrVO3', repacking=True)
|
||||
Converter.hdf_file = 'elk_bands_convert.out.h5'
|
||||
Converter.convert_dft_input()
|
||||
Converter.convert_bands_input()
|
||||
|
||||
if mpi.is_master_node():
|
||||
h5diff('elk_bands_convert.out.h5','elk_bands_convert.ref.h5')
|
||||
|
||||
#return to cwd
|
||||
os.chdir(cwd)
|
||||
451
test/python/elk/elk_bands_convert/BAND.OUT
Normal file
451
test/python/elk/elk_bands_convert/BAND.OUT
Normal file
@ -0,0 +1,451 @@
|
||||
0.000000000 -2.402052584
|
||||
0.4807738453E-01 -2.402051301
|
||||
0.9615476907E-01 -2.402051079
|
||||
0.1442321536 -2.402052243
|
||||
0.1923095381 -2.402052550
|
||||
0.2403869227 -2.402054184
|
||||
0.2884643072 -2.402055296
|
||||
0.3365416917 -2.402055491
|
||||
0.3846190763 -2.402055965
|
||||
0.4326964608 -2.402054160
|
||||
|
||||
0.000000000 -1.452830733
|
||||
0.4807738453E-01 -1.452848356
|
||||
0.9615476907E-01 -1.452957060
|
||||
0.1442321536 -1.453138662
|
||||
0.1923095381 -1.453335078
|
||||
0.2403869227 -1.453561701
|
||||
0.2884643072 -1.453770027
|
||||
0.3365416917 -1.453925288
|
||||
0.3846190763 -1.454037029
|
||||
0.4326964608 -1.454067865
|
||||
|
||||
0.000000000 -1.452830733
|
||||
0.4807738453E-01 -1.452812195
|
||||
0.9615476907E-01 -1.452793198
|
||||
0.1442321536 -1.452782485
|
||||
0.1923095381 -1.452762263
|
||||
0.2403869227 -1.452760513
|
||||
0.2884643072 -1.452748227
|
||||
0.3365416917 -1.452736728
|
||||
0.3846190763 -1.452728729
|
||||
0.4326964608 -1.452706748
|
||||
|
||||
0.000000000 -1.452830733
|
||||
0.4807738453E-01 -1.452812195
|
||||
0.9615476907E-01 -1.452793198
|
||||
0.1442321536 -1.452782485
|
||||
0.1923095381 -1.452762263
|
||||
0.2403869227 -1.452760513
|
||||
0.2884643072 -1.452748227
|
||||
0.3365416917 -1.452736728
|
||||
0.3846190763 -1.452728729
|
||||
0.4326964608 -1.452706748
|
||||
|
||||
0.000000000 -1.265214082
|
||||
0.4807738453E-01 -1.265176347
|
||||
0.9615476907E-01 -1.265067845
|
||||
0.1442321536 -1.264901449
|
||||
0.1923095381 -1.264696900
|
||||
0.2403869227 -1.264478764
|
||||
0.2884643072 -1.264273306
|
||||
0.3365416917 -1.264105455
|
||||
0.3846190763 -1.263995754
|
||||
0.4326964608 -1.263957612
|
||||
|
||||
0.000000000 -0.7220293254
|
||||
0.4807738453E-01 -0.7220180749
|
||||
0.9615476907E-01 -0.7221282937
|
||||
0.1442321536 -0.7225761785
|
||||
0.1923095381 -0.7235508329
|
||||
0.2403869227 -0.7250184727
|
||||
0.2884643072 -0.7266963011
|
||||
0.3365416917 -0.7282066164
|
||||
0.3846190763 -0.7292582596
|
||||
0.4326964608 -0.7296271126
|
||||
|
||||
0.000000000 -0.6764257081
|
||||
0.4807738453E-01 -0.6767301107
|
||||
0.9615476907E-01 -0.6773834897
|
||||
0.1442321536 -0.6778066755
|
||||
0.1923095381 -0.6774570724
|
||||
0.2403869227 -0.6762323432
|
||||
0.2884643072 -0.6753574638
|
||||
0.3365416917 -0.6751735428
|
||||
0.3846190763 -0.6750509967
|
||||
0.4326964608 -0.6749685207
|
||||
|
||||
0.000000000 -0.6764257081
|
||||
0.4807738453E-01 -0.6763765872
|
||||
0.9615476907E-01 -0.6762573969
|
||||
0.1442321536 -0.6760739552
|
||||
0.1923095381 -0.6758322844
|
||||
0.2403869227 -0.6755800591
|
||||
0.2884643072 -0.6744016793
|
||||
0.3365416917 -0.6725020931
|
||||
0.3846190763 -0.6710937877
|
||||
0.4326964608 -0.6705483275
|
||||
|
||||
0.000000000 -0.6053317699
|
||||
0.4807738453E-01 -0.6052588317
|
||||
0.9615476907E-01 -0.6050485291
|
||||
0.1442321536 -0.6047252972
|
||||
0.1923095381 -0.6043267164
|
||||
0.2403869227 -0.6039007378
|
||||
0.2884643072 -0.6034986755
|
||||
0.3365416917 -0.6031690997
|
||||
0.3846190763 -0.6029529915
|
||||
0.4326964608 -0.6028738174
|
||||
|
||||
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0.4326964608 0.3076225426E-01
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0.3846190763 0.2886278972E-01
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0.4326964608 0.3076225426E-01
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0.000000000 0.4159777457E-01
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0.4807738453E-01 0.4167568866E-01
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0.9615476907E-01 0.4175549686E-01
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0.1442321536 0.4185379147E-01
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0.1923095381 0.4200156220E-01
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0.9615476907E-01 0.5695330837E-01
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0.3365416917 0.1198843257
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0.3846190763 0.1251298923
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0.4326964608 0.1270286400
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0.4807738453E-01 0.1492101835
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0.9615476907E-01 0.1561597649
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0.1442321536 0.1670792548
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0.1923095381 0.1808735019
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0.4807738453E-01 0.1494075992
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0.9615476907E-01 0.1568363849
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0.1442321536 0.1682451169
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0.1923095381 0.1824398553
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0.2403869227 0.1979455841
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0.4807738453E-01 0.1633830947
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0.9615476907E-01 0.1717114063
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0.1442321536 0.1852143356
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0.1923095381 0.2033386721
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0.2403869227 0.2256172747
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0.2884643072 0.2512455949
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0.3365416917 0.2783133264
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0.3846190763 0.3018295105
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0.4326964608 0.3070190419
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0.000000000 0.3151897771
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0.4807738453E-01 0.3149712436
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0.9615476907E-01 0.3143122479
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0.1442321536 0.3132690829
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0.1923095381 0.3119637455
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0.2403869227 0.3105376479
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0.2884643072 0.3091696843
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0.3365416917 0.3080338818
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0.3846190763 0.3072787497
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0.4326964608 0.3121389686
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0.000000000 0.3151897771
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0.4807738453E-01 0.3168855886
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0.9615476907E-01 0.3217227919
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0.1442321536 0.3291458709
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0.1923095381 0.3382736350
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0.2403869227 0.3479572949
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0.2884643072 0.3570674043
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0.3365416917 0.3644652693
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0.3846190763 0.3692807626
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0.4326964608 0.3713310028
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0.000000000 0.3151897771
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0.4807738453E-01 0.3168855886
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0.9615476907E-01 0.3217227919
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0.1442321536 0.3291458709
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0.1923095381 0.3382736350
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0.2403869227 0.3479572949
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0.3846190763 0.3692807626
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0.4326964608 0.3713310028
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0.000000000 0.4786107878
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0.4807738453E-01 0.4788339757
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0.9615476907E-01 0.4791394962
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0.1442321536 0.4787598337
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0.1923095381 0.4766870432
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0.2403869227 0.4726608774
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0.2884643072 0.4672471697
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0.3365416917 0.4622626703
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0.3846190763 0.4599940509
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0.4326964608 0.4620668478
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|
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0.000000000 0.5596916627
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0.4807738453E-01 0.5594901111
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0.9615476907E-01 0.5589167751
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0.1442321536 0.5581197871
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0.1923095381 0.5572916636
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0.2403869227 0.5566511120
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0.2884643072 0.5550801616
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0.3365416917 0.5239148044
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0.3846190763 0.4909748167
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0.4326964608 0.4740915206
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0.000000000 0.5596916627
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0.4807738453E-01 0.5594901111
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0.9615476907E-01 0.5589167751
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0.1442321536 0.5581197871
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0.1923095381 0.5572916636
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0.2403869227 0.5566511120
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0.2884643072 0.5563945944
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0.3365416917 0.5565236483
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0.3846190763 0.5568224871
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0.4326964608 0.5571161445
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|
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0.000000000 0.5596916627
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0.4807738453E-01 0.5599447235
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0.9615476907E-01 0.5610088099
|
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0.1442321536 0.5636982921
|
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0.1923095381 0.5673839043
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0.2403869227 0.5683634181
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0.2884643072 0.5563945944
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0.3365416917 0.5565236483
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0.3846190763 0.5568224871
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0.4326964608 0.5571161445
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|
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0.000000000 0.7441200492
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0.4807738453E-01 0.7257632683
|
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0.9615476907E-01 0.6988530625
|
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0.1442321536 0.6742074198
|
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0.1923095381 0.6530723192
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0.2403869227 0.6357314897
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0.2884643072 0.6222713449
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0.3365416917 0.6127010003
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0.3846190763 0.6069725345
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0.4326964608 0.6050979383
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|
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0.000000000 0.7853140779
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0.4807738453E-01 0.7827009082
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0.9615476907E-01 0.7762393623
|
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0.1442321536 0.7610466642
|
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0.1923095381 0.7404514452
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0.2403869227 0.6981861501
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0.2884643072 0.6726938706
|
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0.3365416917 0.6765765434
|
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0.3846190763 0.6692157686
|
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0.4326964608 0.6652290617
|
||||
|
||||
0.000000000 0.7853140779
|
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0.4807738453E-01 0.7827009082
|
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0.9615476907E-01 0.7762393623
|
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0.1442321536 0.7673194463
|
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0.1923095381 0.7468403792
|
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0.2403869227 0.7184048257
|
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0.2884643072 0.6976861955
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0.3365416917 0.6805690835
|
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0.3846190763 0.6966823750
|
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0.4326964608 0.7155178674
|
||||
|
||||
0.000000000 0.7853140779
|
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0.4807738453E-01 0.7892692697
|
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0.9615476907E-01 0.7780438532
|
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0.1442321536 0.7673194463
|
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0.1923095381 0.7572030023
|
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0.2403869227 0.7468664710
|
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0.2884643072 0.7374430105
|
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0.3365416917 0.7298453895
|
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0.3846190763 0.7248341304
|
||||
0.4326964608 0.7231320927
|
||||
|
||||
0.000000000 0.7931820359
|
||||
0.4807738453E-01 0.7939998723
|
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0.9615476907E-01 0.7953372879
|
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0.1442321536 0.7963758166
|
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0.1923095381 0.7572030023
|
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0.2403869227 0.7468664710
|
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0.2884643072 0.7374430105
|
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0.3365416917 0.7298453895
|
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0.3846190763 0.7248341304
|
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0.4326964608 0.7231320927
|
||||
|
||||
0.000000000 0.7931820359
|
||||
0.4807738453E-01 0.7939998723
|
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0.9615476907E-01 0.7953372879
|
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0.1442321536 0.7963758166
|
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0.1923095381 0.7967224673
|
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0.2403869227 0.7961076004
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0.2884643072 0.7946741048
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0.3365416917 0.7929079998
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0.3846190763 0.7659287357
|
||||
0.4326964608 0.7425290960
|
||||
|
||||
6
test/python/elk/elk_bands_convert/BANDLINES.OUT
Normal file
6
test/python/elk/elk_bands_convert/BANDLINES.OUT
Normal file
@ -0,0 +1,6 @@
|
||||
0.000000000 -2.402055965
|
||||
0.000000000 0.7967224673
|
||||
|
||||
0.4326964608 -2.402055965
|
||||
0.4326964608 0.7967224673
|
||||
|
||||
1
test/python/elk/elk_bands_convert/EFERMI.OUT
Normal file
1
test/python/elk/elk_bands_convert/EFERMI.OUT
Normal file
@ -0,0 +1 @@
|
||||
0.3211418522
|
||||
452
test/python/elk/elk_bands_convert/EIGVAL.OUT
Normal file
452
test/python/elk/elk_bands_convert/EIGVAL.OUT
Normal file
@ -0,0 +1,452 @@
|
||||
10 : nkpt
|
||||
41 : nstsv
|
||||
|
||||
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080910719 2.000000000
|
||||
2 -1.131688868 2.000000000
|
||||
3 -1.131688868 2.000000000
|
||||
4 -1.131688868 2.000000000
|
||||
5 -0.9440722282 2.000000000
|
||||
6 -0.4008874811 2.000000000
|
||||
7 -0.3552838642 2.000000000
|
||||
8 -0.3552838642 2.000000000
|
||||
9 -0.2841899184 2.000000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
25 0.3627396357 0.1719262325E-17
|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
41 1.114323880 0.000000000
|
||||
|
||||
|
||||
2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080913192 2.000000000
|
||||
2 -1.132327830 2.000000000
|
||||
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
23 0.3212383248 0.9518010858
|
||||
24 0.3630289787 0.1287306833E-17
|
||||
25 0.4141859734 0.000000000
|
||||
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|
||||
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|
||||
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
40 1.073097886 0.000000000
|
||||
41 1.117664142 0.000000000
|
||||
|
||||
|
||||
3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080912294 2.000000000
|
||||
2 -1.132926000 2.000000000
|
||||
3 -1.131564883 2.000000000
|
||||
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|
||||
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
21 0.2834528907 2.000000000
|
||||
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|
||||
23 0.3519041119 0.8732736636E-13
|
||||
24 0.3633785743 0.9075167699E-18
|
||||
25 0.4481704981 0.000000000
|
||||
26 0.5555294132 0.000000000
|
||||
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|
||||
28 0.6281608880 0.000000000
|
||||
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|
||||
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|
||||
31 0.6924728482 0.000000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
40 1.044273941 0.000000000
|
||||
41 1.063670948 0.000000000
|
||||
|
||||
|
||||
4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080910305 2.000000000
|
||||
2 -1.132253334 2.000000000
|
||||
3 -1.132203942 2.000000000
|
||||
4 -1.131564292 2.000000000
|
||||
5 -0.9429128350 2.000000000
|
||||
6 -0.3974642422 2.000000000
|
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7 -0.3620613012 2.000000000
|
||||
8 -0.3528792986 2.000000000
|
||||
9 -0.2816629848 2.000000000
|
||||
10 -0.2755380936 2.000000000
|
||||
11 -0.2700258631 2.000000000
|
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12 0.8547828310E-01 2.000000000
|
||||
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|
||||
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|
||||
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|
||||
16 0.1533643762 2.000000000
|
||||
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|
||||
18 0.1902845589 2.000000000
|
||||
19 0.1940737286 2.000000000
|
||||
20 0.2141345370 2.000000000
|
||||
21 0.3192041970 1.748188638
|
||||
22 0.3242569533 0.8497725960E-01
|
||||
23 0.3326622013 0.1985187990E-04
|
||||
24 0.3876946349 0.000000000
|
||||
25 0.4473600940 0.000000000
|
||||
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|
||||
27 0.5568988188 0.000000000
|
||||
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|
||||
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|
||||
30 0.6720929654 0.000000000
|
||||
31 0.6729354315 0.000000000
|
||||
32 0.7948725946 0.000000000
|
||||
33 0.8323960461 0.000000000
|
||||
34 0.8621206515 0.000000000
|
||||
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|
||||
36 0.9026311112 0.000000000
|
||||
37 1.007375063 0.000000000
|
||||
38 1.029511860 0.000000000
|
||||
39 1.074335499 0.000000000
|
||||
40 1.076877573 0.000000000
|
||||
41 1.128715119 0.000000000
|
||||
|
||||
|
||||
5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080915141 2.000000000
|
||||
2 -1.132870627 2.000000000
|
||||
3 -1.132197689 2.000000000
|
||||
4 -1.131556232 2.000000000
|
||||
5 -0.9423759464 2.000000000
|
||||
6 -0.3957985951 2.000000000
|
||||
7 -0.3591886159 2.000000000
|
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8 -0.3541237899 2.000000000
|
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9 -0.2803411887 2.000000000
|
||||
10 -0.2742745846 2.000000000
|
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11 -0.2649434107 2.000000000
|
||||
12 0.6526613075E-01 2.000000000
|
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13 0.8555139358E-01 2.000000000
|
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14 0.9994023730E-01 2.000000000
|
||||
15 0.1245618184 2.000000000
|
||||
16 0.1367849583 2.000000000
|
||||
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|
||||
18 0.1826235005 2.000000000
|
||||
19 0.1855674021 2.000000000
|
||||
20 0.2170412769 2.000000000
|
||||
21 0.3221154165 0.5483412414
|
||||
22 0.3512664744 0.1652238712E-12
|
||||
23 0.3540552436 0.1016074878E-13
|
||||
24 0.3921830393 0.000000000
|
||||
25 0.4807900650 0.000000000
|
||||
26 0.5824822151 0.000000000
|
||||
27 0.6006494969 0.000000000
|
||||
28 0.6229834244 0.000000000
|
||||
29 0.6657915676 0.000000000
|
||||
30 0.6890583666 0.000000000
|
||||
31 0.6988887480 0.000000000
|
||||
32 0.7600570316 0.000000000
|
||||
33 0.7996674572 0.000000000
|
||||
34 0.8243421355 0.000000000
|
||||
35 0.8498168438 0.000000000
|
||||
36 0.8644313430 0.000000000
|
||||
37 0.9690404303 0.000000000
|
||||
38 0.9869111018 0.000000000
|
||||
39 1.034862996 0.000000000
|
||||
40 1.123680910 0.000000000
|
||||
41 1.128338774 0.000000000
|
||||
|
||||
|
||||
6 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080919469 2.000000000
|
||||
2 -1.132821084 2.000000000
|
||||
3 -1.132821084 2.000000000
|
||||
4 -1.131556348 2.000000000
|
||||
5 -0.9419324869 2.000000000
|
||||
6 -0.3708454422 2.000000000
|
||||
7 -0.3675374714 2.000000000
|
||||
8 -0.3675374714 2.000000000
|
||||
9 -0.2789251686 2.000000000
|
||||
10 -0.2680364299 2.000000000
|
||||
11 -0.2680364299 2.000000000
|
||||
12 0.5665044947E-01 2.000000000
|
||||
13 0.5993672712E-01 2.000000000
|
||||
14 0.7465522865E-01 2.000000000
|
||||
15 0.1269678633 2.000000000
|
||||
16 0.1269678633 2.000000000
|
||||
17 0.1634606660 2.000000000
|
||||
18 0.1830616585 2.000000000
|
||||
19 0.1830616585 2.000000000
|
||||
20 0.2395130027 2.000000000
|
||||
21 0.3509860322 0.2187093199E-12
|
||||
22 0.3509860322 0.2187093199E-12
|
||||
23 0.3642441292 0.3818993694E-18
|
||||
24 0.4008409014 0.000000000
|
||||
25 0.5180680383 0.000000000
|
||||
26 0.6064481133 0.000000000
|
||||
27 0.6159910732 0.000000000
|
||||
28 0.6990396042 0.000000000
|
||||
29 0.6990396042 0.000000000
|
||||
30 0.7103343650 0.000000000
|
||||
31 0.7103343650 0.000000000
|
||||
32 0.7116369197 0.000000000
|
||||
33 0.7967413206 0.000000000
|
||||
34 0.8017159443 0.000000000
|
||||
35 0.8017159443 0.000000000
|
||||
36 0.8135759124 0.000000000
|
||||
37 0.8435846616 0.000000000
|
||||
38 0.9580135283 0.000000000
|
||||
39 1.078257120 0.000000000
|
||||
40 1.131319957 0.000000000
|
||||
41 1.131319957 0.000000000
|
||||
|
||||
|
||||
7 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080913977 2.000000000
|
||||
2 -1.132241567 2.000000000
|
||||
3 -1.132172610 2.000000000
|
||||
4 -1.132172610 2.000000000
|
||||
5 -0.9424245661 2.000000000
|
||||
6 -0.3896839024 2.000000000
|
||||
7 -0.3569612248 2.000000000
|
||||
8 -0.3569612248 2.000000000
|
||||
9 -0.2818665975 2.000000000
|
||||
10 -0.2818665975 2.000000000
|
||||
11 -0.2671909185 2.000000000
|
||||
12 0.7777182412E-01 2.000000000
|
||||
13 0.1043736460 2.000000000
|
||||
14 0.1043736460 2.000000000
|
||||
15 0.1248592859 2.000000000
|
||||
16 0.1248592859 2.000000000
|
||||
17 0.1271180017 2.000000000
|
||||
18 0.2063953518 2.000000000
|
||||
19 0.2063953518 2.000000000
|
||||
20 0.2182014310 2.000000000
|
||||
21 0.3336490598 0.7399751479E-05
|
||||
22 0.3371547059 0.2221958420E-06
|
||||
23 0.3371547059 0.2221958420E-06
|
||||
24 0.4466894690 0.000000000
|
||||
25 0.4466894690 0.000000000
|
||||
26 0.5645507189 0.000000000
|
||||
27 0.5734253551 0.000000000
|
||||
28 0.5734253551 0.000000000
|
||||
29 0.6611231280 0.000000000
|
||||
30 0.6611231280 0.000000000
|
||||
31 0.6990740795 0.000000000
|
||||
32 0.7649259038 0.000000000
|
||||
33 0.8586074180 0.000000000
|
||||
34 0.8599856377 0.000000000
|
||||
35 0.8599856377 0.000000000
|
||||
36 0.9036846531 0.000000000
|
||||
37 1.014152150 0.000000000
|
||||
38 1.014152150 0.000000000
|
||||
39 1.058268396 0.000000000
|
||||
40 1.080994750 0.000000000
|
||||
41 1.080994750 0.000000000
|
||||
|
||||
|
||||
8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080917842 2.000000000
|
||||
2 -1.132810191 2.000000000
|
||||
3 -1.132178689 2.000000000
|
||||
4 -1.132133755 2.000000000
|
||||
5 -0.9419326068 2.000000000
|
||||
6 -0.3836090418 2.000000000
|
||||
7 -0.3586874610 2.000000000
|
||||
8 -0.3507955565 2.000000000
|
||||
9 -0.2892621023 2.000000000
|
||||
10 -0.2733714081 2.000000000
|
||||
11 -0.2729057127 2.000000000
|
||||
12 0.6418299998E-01 2.000000000
|
||||
13 0.8759567473E-01 2.000000000
|
||||
14 0.9829632474E-01 2.000000000
|
||||
15 0.1062288532 2.000000000
|
||||
16 0.1087052035 2.000000000
|
||||
17 0.1320017691 2.000000000
|
||||
18 0.2052277810 2.000000000
|
||||
19 0.2110865712 2.000000000
|
||||
20 0.2216363259 2.000000000
|
||||
21 0.3392602726 0.2705826697E-07
|
||||
22 0.3563641889 0.1009632998E-14
|
||||
23 0.3578146533 0.2367199275E-15
|
||||
24 0.4454329802 0.000000000
|
||||
25 0.4886828615 0.000000000
|
||||
26 0.5891619040 0.000000000
|
||||
27 0.6102869679 0.000000000
|
||||
28 0.6180362420 0.000000000
|
||||
29 0.6198659280 0.000000000
|
||||
30 0.6847871478 0.000000000
|
||||
31 0.7249610770 0.000000000
|
||||
32 0.7388741744 0.000000000
|
||||
33 0.8161765665 0.000000000
|
||||
34 0.8171066678 0.000000000
|
||||
35 0.8708867936 0.000000000
|
||||
36 0.8867366925 0.000000000
|
||||
37 1.002008651 0.000000000
|
||||
38 1.012283145 0.000000000
|
||||
39 1.019094714 0.000000000
|
||||
40 1.021550943 0.000000000
|
||||
41 1.047281587 0.000000000
|
||||
|
||||
|
||||
9 0.5000000000 0.5000000000 0.2500000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080921208 2.000000000
|
||||
2 -1.132758919 2.000000000
|
||||
3 -1.132758919 2.000000000
|
||||
4 -1.132120891 2.000000000
|
||||
5 -0.9414857882 2.000000000
|
||||
6 -0.3596463817 2.000000000
|
||||
7 -0.3591916696 2.000000000
|
||||
8 -0.3591916696 2.000000000
|
||||
9 -0.2880719366 2.000000000
|
||||
10 -0.2806057945 2.000000000
|
||||
11 -0.2806057945 2.000000000
|
||||
12 0.5632350428E-01 2.000000000
|
||||
13 0.7486414202E-01 2.000000000
|
||||
14 0.7925223837E-01 2.000000000
|
||||
15 0.1088394444 2.000000000
|
||||
16 0.1088394444 2.000000000
|
||||
17 0.1098299671 2.000000000
|
||||
18 0.2164711067 2.000000000
|
||||
19 0.2164711067 2.000000000
|
||||
20 0.2410400547 2.000000000
|
||||
21 0.3601440639 0.2304542190E-16
|
||||
22 0.3601440639 0.2304542190E-16
|
||||
23 0.3681877805 0.7400190809E-20
|
||||
24 0.4633895547 0.000000000
|
||||
25 0.5180560839 0.000000000
|
||||
26 0.5766243705 0.000000000
|
||||
27 0.6015462211 0.000000000
|
||||
28 0.6015462211 0.000000000
|
||||
29 0.6440257884 0.000000000
|
||||
30 0.6771775015 0.000000000
|
||||
31 0.7573218889 0.000000000
|
||||
32 0.7573218889 0.000000000
|
||||
33 0.7888483172 0.000000000
|
||||
34 0.8361695632 0.000000000
|
||||
35 0.8661467170 0.000000000
|
||||
36 0.8941930697 0.000000000
|
||||
37 0.8941930697 0.000000000
|
||||
38 0.9781855322 0.000000000
|
||||
39 1.024091390 0.000000000
|
||||
40 1.057340734 0.000000000
|
||||
41 1.057340734 0.000000000
|
||||
|
||||
|
||||
10 0.5000000000 0.5000000000 0.5000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.080926396 2.000000000
|
||||
2 -1.132723022 2.000000000
|
||||
3 -1.132723022 2.000000000
|
||||
4 -1.132723022 2.000000000
|
||||
5 -0.9410358021 2.000000000
|
||||
6 -0.3473222677 2.000000000
|
||||
7 -0.3473222677 2.000000000
|
||||
8 -0.3473222677 2.000000000
|
||||
9 -0.2965701321 2.000000000
|
||||
10 -0.2965701321 2.000000000
|
||||
11 -0.2965701321 2.000000000
|
||||
12 0.4839222801E-01 2.000000000
|
||||
13 0.7509750354E-01 2.000000000
|
||||
14 0.7509750354E-01 2.000000000
|
||||
15 0.9821261827E-01 2.000000000
|
||||
16 0.9821261827E-01 2.000000000
|
||||
17 0.9821261827E-01 2.000000000
|
||||
18 0.2427208549 2.000000000
|
||||
19 0.2427208549 2.000000000
|
||||
20 0.2427208549 2.000000000
|
||||
21 0.3724696266 0.000000000
|
||||
22 0.3724696266 0.000000000
|
||||
23 0.3724696266 0.000000000
|
||||
24 0.5181679962 0.000000000
|
||||
25 0.5181679962 0.000000000
|
||||
26 0.5489633359 0.000000000
|
||||
27 0.5489633359 0.000000000
|
||||
28 0.5489633359 0.000000000
|
||||
29 0.6285960801 0.000000000
|
||||
30 0.7678537640 0.000000000
|
||||
31 0.7678537640 0.000000000
|
||||
32 0.7814962951 0.000000000
|
||||
33 0.7814962951 0.000000000
|
||||
34 0.7814962951 0.000000000
|
||||
35 0.8648320260 0.000000000
|
||||
36 0.9932576734 0.000000000
|
||||
37 0.9932576734 0.000000000
|
||||
38 0.9932576734 0.000000000
|
||||
39 1.011396116 0.000000000
|
||||
40 1.011396116 0.000000000
|
||||
41 1.011396116 0.000000000
|
||||
|
||||
31
test/python/elk/elk_bands_convert/GEOMETRY.OUT
Normal file
31
test/python/elk/elk_bands_convert/GEOMETRY.OUT
Normal file
@ -0,0 +1,31 @@
|
||||
|
||||
scale
|
||||
1.0
|
||||
|
||||
scale1
|
||||
1.0
|
||||
|
||||
scale2
|
||||
1.0
|
||||
|
||||
scale3
|
||||
1.0
|
||||
|
||||
avec
|
||||
7.260500000 0.000000000 0.000000000
|
||||
0.000000000 7.260500000 0.000000000
|
||||
0.000000000 0.000000000 7.260500000
|
||||
|
||||
atoms
|
||||
3 : nspecies
|
||||
'Sr.in' : spfname
|
||||
1 : natoms; atpos, bfcmt below
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
'V.in' : spfname
|
||||
1 : natoms; atpos, bfcmt below
|
||||
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
'O.in' : spfname
|
||||
3 : natoms; atpos, bfcmt below
|
||||
0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
11
test/python/elk/elk_bands_convert/KPOINTS.OUT
Normal file
11
test/python/elk/elk_bands_convert/KPOINTS.OUT
Normal file
@ -0,0 +1,11 @@
|
||||
10 : nkpt; k-point, vkl, wkpt, nmat below
|
||||
1 0.000000000 0.000000000 0.000000000 0.1562500000E-01 401
|
||||
2 0.2500000000 0.000000000 0.000000000 0.9375000000E-01 397
|
||||
3 0.5000000000 0.000000000 0.000000000 0.4687500000E-01 372
|
||||
4 0.2500000000 0.2500000000 0.000000000 0.1875000000 374
|
||||
5 0.5000000000 0.2500000000 0.000000000 0.1875000000 386
|
||||
6 0.5000000000 0.5000000000 0.000000000 0.4687500000E-01 392
|
||||
7 0.2500000000 0.2500000000 0.2500000000 0.1250000000 386
|
||||
8 0.5000000000 0.2500000000 0.2500000000 0.1875000000 386
|
||||
9 0.5000000000 0.5000000000 0.2500000000 0.9375000000E-01 388
|
||||
10 0.5000000000 0.5000000000 0.5000000000 0.1562500000E-01 396
|
||||
41
test/python/elk/elk_bands_convert/LATTICE.OUT
Normal file
41
test/python/elk/elk_bands_convert/LATTICE.OUT
Normal file
@ -0,0 +1,41 @@
|
||||
|
||||
+----------------------------+
|
||||
| Real-space lattice vectors |
|
||||
+----------------------------+
|
||||
|
||||
vector a1 : 7.260500000 0.000000000 0.000000000
|
||||
vector a2 : 0.000000000 7.260500000 0.000000000
|
||||
vector a3 : 0.000000000 0.000000000 7.260500000
|
||||
|
||||
Stored column-wise as a matrix :
|
||||
7.260500000 0.000000000 0.000000000
|
||||
0.000000000 7.260500000 0.000000000
|
||||
0.000000000 0.000000000 7.260500000
|
||||
|
||||
Inverse of matrix :
|
||||
0.1377315612 0.000000000 0.000000000
|
||||
0.000000000 0.1377315612 0.000000000
|
||||
0.000000000 0.000000000 0.1377315612
|
||||
|
||||
Unit cell volume : 382.7362428
|
||||
|
||||
|
||||
+----------------------------------+
|
||||
| Reciprocal-space lattice vectors |
|
||||
+----------------------------------+
|
||||
|
||||
vector b1 : 0.8653929216 0.000000000 0.000000000
|
||||
vector b2 : 0.000000000 0.8653929216 0.000000000
|
||||
vector b3 : 0.000000000 0.000000000 0.8653929216
|
||||
|
||||
Stored column-wise as a matrix :
|
||||
0.8653929216 0.000000000 0.000000000
|
||||
0.000000000 0.8653929216 0.000000000
|
||||
0.000000000 0.000000000 0.8653929216
|
||||
|
||||
Inverse of matrix :
|
||||
1.155544464 0.000000000 0.000000000
|
||||
0.000000000 1.155544464 0.000000000
|
||||
0.000000000 0.000000000 1.155544464
|
||||
|
||||
Brillouin zone volume : 0.6480970070
|
||||
8
test/python/elk/elk_bands_convert/PROJ.OUT
Normal file
8
test/python/elk/elk_bands_convert/PROJ.OUT
Normal file
@ -0,0 +1,8 @@
|
||||
1 10 1 0 5 : nproj, nkpt, nspinor, spinorb, natmtot
|
||||
1 : Proj index
|
||||
2 1 2 3 : Species index, natoms, l, lm submatrix size
|
||||
1 : Subset no. of equivalent atoms
|
||||
1 2 : atom, spatom
|
||||
3 4 5 : lm indices
|
||||
1 : Cubic Harmonics
|
||||
|
||||
8
test/python/elk/elk_bands_convert/PROJ_WANBAND.OUT
Normal file
8
test/python/elk/elk_bands_convert/PROJ_WANBAND.OUT
Normal file
@ -0,0 +1,8 @@
|
||||
1 10 1 0 5 : nproj, nkpt, nspinor, spinorb, natmtot
|
||||
1 : Proj index
|
||||
2 1 2 3 : Species index, natoms, l, lm submatrix size
|
||||
1 : Subset no. of equivalent atoms
|
||||
1 2 : atom, spatom
|
||||
3 4 5 : lm indices
|
||||
1 : Cubic Harmonics
|
||||
|
||||
580
test/python/elk/elk_bands_convert/SYMCRYS.OUT
Normal file
580
test/python/elk/elk_bands_convert/SYMCRYS.OUT
Normal file
@ -0,0 +1,580 @@
|
||||
|
||||
(translation vectors and rotation matrices are in lattice coordinates)
|
||||
|
||||
48 : nsymcrys
|
||||
|
||||
Crystal symmetry : 1
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 2
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 3
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 4
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 5
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 6
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 7
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 8
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 9
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 10
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 11
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 12
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 13
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 14
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 15
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 16
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 17
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 18
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 19
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 20
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 21
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 22
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 23
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 24
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 25
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 26
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
-1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 27
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 28
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 -1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 29
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 30
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 31
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 32
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 33
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
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|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
-1 0 0
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||||
0 0 1
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||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 35
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 -1
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||||
-1 0 0
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||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 36
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 -1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 37
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
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|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
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|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
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||||
spatial rotation :
|
||||
0 1 0
|
||||
1 0 0
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0 0 -1
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||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
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||||
0 0 1
|
||||
|
||||
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|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
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||||
spatial rotation :
|
||||
0 1 0
|
||||
1 0 0
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||||
0 0 1
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||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 41
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
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||||
spatial rotation :
|
||||
1 0 0
|
||||
0 -1 0
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0 0 -1
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||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
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||||
0 0 1
|
||||
|
||||
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|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 -1 0
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||||
0 0 1
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||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 43
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 44
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
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||||
1 0 0
|
||||
0 0 -1
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||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 45
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
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||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
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||||
0 0 1
|
||||
|
||||
Crystal symmetry : 46
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
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1 0 0
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0 0 1
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0 1 0
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global spin rotation :
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||||
1 0 0
|
||||
0 1 0
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0 0 1
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||||
|
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Crystal symmetry : 47
|
||||
spatial translation :
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0.000000000 0.000000000 0.000000000
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||||
spatial rotation :
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1 0 0
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0 1 0
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0 0 -1
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||||
global spin rotation :
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1 0 0
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||||
0 1 0
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||||
0 0 1
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||||
|
||||
Crystal symmetry : 48
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
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||||
spatial rotation :
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||||
-1 0 0
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||||
0 -1 0
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||||
0 0 1
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||||
global spin rotation :
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||||
1 0 0
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||||
0 1 0
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||||
0 0 1
|
||||
141
test/python/elk/elk_bands_convert/WANPROJ_L02_S02_A0001.OUT
Normal file
141
test/python/elk/elk_bands_convert/WANPROJ_L02_S02_A0001.OUT
Normal file
@ -0,0 +1,141 @@
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||||
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6 0.2777777778 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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7 0.3333333333 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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8 0.3888888889 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 27 : spinor index, minimum and maximum band indices
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1.7091761797276113E-015 -2.2102182130640465E-002 -5.2658331567458076E-002 -9.1379178130961122E-002 0.27908134658704720 -9.8949476316935045E-015 -1.0759361469052791E-014 -1.0418536228173529E-002 -4.2441703095499279E-002 -8.2181112795377600E-016 0.55458811704195288 0.20624094598071951 8.8576174345632190E-015 5.8047492896409443E-016 1.4565620902710147E-015 3.5103952590710575E-016
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6.0197400040720908E-016 -8.0445364078835010E-003 -1.9166065276675127E-002 -3.3259300871378877E-002 0.10157730309661464 -3.6440926096079234E-015 -3.9064484658121841E-015 -3.7920370716792327E-003 -1.5447516618325420E-002 -2.7171479082607444E-016 0.20185356688101189 7.5065565423885663E-002 3.2678588593534204E-015 8.5996285772458436E-017 5.2672725035630794E-016 1.5095539421483792E-016
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9 0.4444444444 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
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1 12 27 : spinor index, minimum and maximum band indices
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1.4990130602490060E-016 -7.9806834549749626E-004 6.2135877932454663E-003 -1.3723999928388671E-014 -3.0994695361305476E-003 5.5587087008030930E-002 -2.1130061329179627E-016 -3.1661247649683141E-003 -2.4359449205453259E-003 -3.6140854767655161E-016 -7.4974699586214930E-002 7.9378237726033474E-002 2.9980261204980121E-016 7.7092100241377447E-016 1.0707236144635757E-017 -2.3765045224148584E-016
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6.0096815061626981E-031 -3.5239007486424521E-002 -4.5260704986322753E-003 -5.3403126853048228E-012 0.31525003595415418 1.7577965230720374E-002 -8.9958536869464618E-031 1.3814930141473470E-002 -1.7955985818215125E-002 -0.12278780314920419 0.45017635648894683 0.42520265069459906 1.2649106785642538E-030 3.2345714254232336E-030 4.6957226812359615E-032 -1.0014326209518307E-030
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||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
4.6022218052500780E-031 3.5239007486424369E-002 4.5260704986322476E-003 5.3405800458731966E-012 -0.31525003595415563 -1.7577965230719493E-002 -6.6897031769919192E-031 -1.3814930141473643E-002 1.7955985818205258E-002 -0.12278780314919850 -0.45017635648894605 -0.42520265069460073 9.4474253566676247E-031 2.4223711684089258E-030 3.4428316073708320E-032 -7.4840575739611079E-031
|
||||
-1.4990130602490060E-016 7.9806834549749626E-004 -6.2135877932454663E-003 1.3723999928388671E-014 3.0994695361305476E-003 -5.5587087008030930E-002 2.1130061329179627E-016 3.1661247649683141E-003 2.4359449205453259E-003 3.6140854767655161E-016 7.4974699586214930E-002 -7.9378237726033474E-002 -2.9980261204980121E-016 -7.7092100241377447E-016 -1.0707236144635757E-017 2.3765045224148584E-016
|
||||
|
||||
10 0.5000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 12 27 : spinor index, minimum and maximum band indices
|
||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 3.3941448822868673E-013 -0.31827135855151872 6.2810071952160026E-002 -5.2007246282103986E-031 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.57127819929063473 0.26153289102819255 5.4561546918076338E-015 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
-3.2684114970394673E-033 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.70710678900747759 0.0000000000000000 0.0000000000000000 -3.2684114970394673E-033 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
3.2684114970394673E-033 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.70710678900747759 0.0000000000000000 0.0000000000000000 3.2684114970394673E-033 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 -3.3941448822868673E-013 0.31827135855151872 -6.2810071952160026E-002 5.2007246282103986E-031 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.57127819929063473 -0.26153289102819255 -5.4561546918076338E-015 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
|
||||
2.1385880471899130E-017 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.1385880471899130E-017 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 8.4016921803333597E-014 -6.2810071952160679E-002 -0.31827135855152172 -5.1006613351910015E-015 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.26153289102819216 -0.57127819929063373 8.3386600555269443E-031 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
0.0000000000000000 0.0000000000000000 0.0000000000000000 -8.3997513109636414E-014 6.2810071952160651E-002 0.31827135855152172 5.1081580286113943E-015 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.26153289102819216 0.57127819929063350 -8.3386600555269443E-031 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
-2.1385880471899130E-017 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -2.1385880471899130E-017 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
|
||||
45
test/python/elk/elk_bands_convert/elk.in
Normal file
45
test/python/elk/elk_bands_convert/elk.in
Normal file
@ -0,0 +1,45 @@
|
||||
tasks
|
||||
0
|
||||
820
|
||||
|
||||
ngridk
|
||||
4 4 4
|
||||
|
||||
! Path for species files
|
||||
sppath
|
||||
'/home/elk-6.2.8/species/'
|
||||
|
||||
! Maximum length for G+k vectors
|
||||
rgkmax
|
||||
7.0
|
||||
|
||||
plot1d
|
||||
2 10
|
||||
0.00000000 0.00000000 0.00000000 !Gamma
|
||||
0.50000000 0.00000000 0.00000000 !X
|
||||
|
||||
avec
|
||||
7.260500000 0.000000000 0.000000000
|
||||
0.000000000 7.260500000 0.000000000
|
||||
0.000000000 0.000000000 7.260500000
|
||||
|
||||
atoms
|
||||
3 : nspecies
|
||||
'Sr.in' : spfname
|
||||
1 : natoms; atposl, bfcmt below
|
||||
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
'V.in' : spfname
|
||||
1 : natoms; atposl, bfcmt below
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
'O.in' : spfname
|
||||
3 : natoms; atposl, bfcmt below
|
||||
0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
|
||||
!Wannier projectors
|
||||
wanproj !projector flag
|
||||
1 !number of projectors - next 3 lines are repeated for each projector
|
||||
2 2 3 !species, l, reduced max lm (rlmmax) value
|
||||
7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)
|
||||
-0.294 0.27562 ![-8.0, 7.5] eV t2g correlated energy window
|
||||
BIN
test/python/elk/elk_bands_convert/elk_bands_convert.ref.h5
Normal file
BIN
test/python/elk/elk_bands_convert/elk_bands_convert.ref.h5
Normal file
Binary file not shown.
23
test/python/elk/elk_convert.py
Normal file
23
test/python/elk/elk_convert.py
Normal file
@ -0,0 +1,23 @@
|
||||
import os
|
||||
from h5 import *
|
||||
from triqs.utility.comparison_tests import *
|
||||
from triqs.utility.h5diff import h5diff
|
||||
import triqs.utility.mpi as mpi
|
||||
|
||||
from triqs_dft_tools.converters import ElkConverter
|
||||
#get current working directory path
|
||||
cwd = format(os.getcwd())
|
||||
#location of test directory
|
||||
testdir = cwd+'/elk_convert'
|
||||
#change to test directory
|
||||
os.chdir(testdir)
|
||||
|
||||
Converter = ElkConverter(filename='SrVO3', repacking=True)
|
||||
Converter.hdf_file = 'elk_convert.out.h5'
|
||||
Converter.convert_dft_input()
|
||||
|
||||
if mpi.is_master_node():
|
||||
h5diff('elk_convert.out.h5','elk_convert.ref.h5')
|
||||
|
||||
#return to cwd
|
||||
os.chdir(cwd)
|
||||
23
test/python/elk/elk_equiv_convert.py
Normal file
23
test/python/elk/elk_equiv_convert.py
Normal file
@ -0,0 +1,23 @@
|
||||
import os
|
||||
from h5 import *
|
||||
from triqs.utility.comparison_tests import *
|
||||
from triqs.utility.h5diff import h5diff
|
||||
import triqs.utility.mpi as mpi
|
||||
|
||||
from triqs_dft_tools.converters import ElkConverter
|
||||
#get current working directory path
|
||||
cwd = format(os.getcwd())
|
||||
#location of test directory
|
||||
testdir = cwd+'/elk_equiv_convert'
|
||||
#change to test directory
|
||||
os.chdir(testdir)
|
||||
|
||||
Converter = ElkConverter(filename='Ni3Al', repacking=True)
|
||||
Converter.hdf_file = 'elk_equiv_convert.out.h5'
|
||||
Converter.convert_dft_input()
|
||||
|
||||
if mpi.is_master_node():
|
||||
h5diff('elk_equiv_convert.out.h5','elk_equiv_convert.ref.h5')
|
||||
|
||||
#return to cwd
|
||||
os.chdir(cwd)
|
||||
1
test/python/elk/elk_equiv_convert/EFERMI.OUT
Normal file
1
test/python/elk/elk_equiv_convert/EFERMI.OUT
Normal file
@ -0,0 +1 @@
|
||||
0.2723665164
|
||||
492
test/python/elk/elk_equiv_convert/EIGVAL.OUT
Normal file
492
test/python/elk/elk_equiv_convert/EIGVAL.OUT
Normal file
@ -0,0 +1,492 @@
|
||||
10 : nkpt
|
||||
45 : nstsv
|
||||
|
||||
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077854488 2.000000000
|
||||
2 -2.077854488 2.000000000
|
||||
3 -2.077854488 2.000000000
|
||||
4 -2.042309194 2.000000000
|
||||
5 -2.042309194 2.000000000
|
||||
6 -2.042309194 2.000000000
|
||||
7 -2.040253576 2.000000000
|
||||
8 -2.040253576 2.000000000
|
||||
9 -2.040253576 2.000000000
|
||||
10 -2.036856363 2.000000000
|
||||
11 -2.036856363 2.000000000
|
||||
12 -2.036856363 2.000000000
|
||||
13 -0.9336751770E-01 2.000000000
|
||||
14 0.1169798380 2.000000000
|
||||
15 0.1423364390 2.000000000
|
||||
16 0.1423364390 2.000000000
|
||||
17 0.1568028826 2.000000000
|
||||
18 0.1568028826 2.000000000
|
||||
19 0.1568028826 2.000000000
|
||||
20 0.2264499079 2.000000000
|
||||
21 0.2264499079 2.000000000
|
||||
22 0.2264499079 2.000000000
|
||||
23 0.2569186631 1.999999609
|
||||
24 0.2569186631 1.999999609
|
||||
25 0.2682724000 1.967205755
|
||||
26 0.2772343235 0.1526304440E-01
|
||||
27 0.2772343235 0.1526304440E-01
|
||||
28 0.2772343235 0.1526304440E-01
|
||||
29 0.3014954767 0.4471809058E-12
|
||||
30 0.3014954767 0.4471809058E-12
|
||||
31 0.3014954767 0.4471809058E-12
|
||||
32 0.5160181710 0.000000000
|
||||
33 0.5160181710 0.000000000
|
||||
34 0.5345373997 0.000000000
|
||||
35 0.7174951162 0.000000000
|
||||
36 0.7174951162 0.000000000
|
||||
37 0.7174951162 0.000000000
|
||||
38 0.7825022987 0.000000000
|
||||
39 0.7825022987 0.000000000
|
||||
40 0.7825022987 0.000000000
|
||||
41 0.8528666272 0.000000000
|
||||
42 0.8528666272 0.000000000
|
||||
43 0.8528666272 0.000000000
|
||||
44 1.007307865 0.000000000
|
||||
45 1.051216230 0.000000000
|
||||
|
||||
|
||||
2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077814016 2.000000000
|
||||
2 -2.077814016 2.000000000
|
||||
3 -2.077808850 2.000000000
|
||||
4 -2.041952009 2.000000000
|
||||
5 -2.041952009 2.000000000
|
||||
6 -2.041766048 2.000000000
|
||||
7 -2.040338630 2.000000000
|
||||
8 -2.040338630 2.000000000
|
||||
9 -2.040261983 2.000000000
|
||||
10 -2.037499132 2.000000000
|
||||
11 -2.037105688 2.000000000
|
||||
12 -2.037105688 2.000000000
|
||||
13 -0.6591194751E-01 2.000000000
|
||||
14 0.1063563936 2.000000000
|
||||
15 0.1350442092 2.000000000
|
||||
16 0.1589697350 2.000000000
|
||||
17 0.1606355281 2.000000000
|
||||
18 0.1606355281 2.000000000
|
||||
19 0.1629732386 2.000000000
|
||||
20 0.2133119572 2.000000000
|
||||
21 0.2133119572 2.000000000
|
||||
22 0.2198298060 2.000000000
|
||||
23 0.2326758013 2.000000000
|
||||
24 0.2469739824 2.000000000
|
||||
25 0.2469739824 2.000000000
|
||||
26 0.2517277082 1.999999998
|
||||
27 0.2557178291 1.999999882
|
||||
28 0.2600958983 1.999990625
|
||||
29 0.2772724958 0.1469559974E-01
|
||||
30 0.3671346940 0.000000000
|
||||
31 0.3671346940 0.000000000
|
||||
32 0.5155586952 0.000000000
|
||||
33 0.5341016119 0.000000000
|
||||
34 0.6132610373 0.000000000
|
||||
35 0.6132610373 0.000000000
|
||||
36 0.6361612084 0.000000000
|
||||
37 0.6813621961 0.000000000
|
||||
38 0.7013879436 0.000000000
|
||||
39 0.7863923912 0.000000000
|
||||
40 0.7863923912 0.000000000
|
||||
41 0.8573530822 0.000000000
|
||||
42 1.022612476 0.000000000
|
||||
43 1.022612476 0.000000000
|
||||
44 1.043098160 0.000000000
|
||||
45 1.069533808 0.000000000
|
||||
|
||||
|
||||
3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077809029 2.000000000
|
||||
2 -2.077807286 2.000000000
|
||||
3 -2.077807286 2.000000000
|
||||
4 -2.041451889 2.000000000
|
||||
5 -2.041451889 2.000000000
|
||||
6 -2.041054118 2.000000000
|
||||
7 -2.040586597 2.000000000
|
||||
8 -2.040586597 2.000000000
|
||||
9 -2.040279385 2.000000000
|
||||
10 -2.038359215 2.000000000
|
||||
11 -2.037406318 2.000000000
|
||||
12 -2.037406318 2.000000000
|
||||
13 -0.1228611983E-02 2.000000000
|
||||
14 0.2690838346E-01 2.000000000
|
||||
15 0.1484944119 2.000000000
|
||||
16 0.1652591214 2.000000000
|
||||
17 0.1652591214 2.000000000
|
||||
18 0.1710104432 2.000000000
|
||||
19 0.1829075317 2.000000000
|
||||
20 0.2022011472 2.000000000
|
||||
21 0.2022011472 2.000000000
|
||||
22 0.2109193846 2.000000000
|
||||
23 0.2141299255 2.000000000
|
||||
24 0.2331118171 2.000000000
|
||||
25 0.2331118171 2.000000000
|
||||
26 0.2336274957 2.000000000
|
||||
27 0.2392918719 2.000000000
|
||||
28 0.2586029972 1.999997893
|
||||
29 0.2775559258 0.1108877344E-01
|
||||
30 0.4724326112 0.000000000
|
||||
31 0.4724326112 0.000000000
|
||||
32 0.4780024559 0.000000000
|
||||
33 0.4780024559 0.000000000
|
||||
34 0.5147362115 0.000000000
|
||||
35 0.5508582205 0.000000000
|
||||
36 0.5922785371 0.000000000
|
||||
37 0.6482937068 0.000000000
|
||||
38 0.8631855101 0.000000000
|
||||
39 0.8799320056 0.000000000
|
||||
40 0.8799320056 0.000000000
|
||||
41 0.8859685800 0.000000000
|
||||
42 0.9091861356 0.000000000
|
||||
43 0.9091861356 0.000000000
|
||||
44 0.9618649981 0.000000000
|
||||
45 1.017827688 0.000000000
|
||||
|
||||
|
||||
4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077836691 2.000000000
|
||||
2 -2.077789537 2.000000000
|
||||
3 -2.077778394 2.000000000
|
||||
4 -2.042209169 2.000000000
|
||||
5 -2.041593269 2.000000000
|
||||
6 -2.041123522 2.000000000
|
||||
7 -2.040852045 2.000000000
|
||||
8 -2.040379886 2.000000000
|
||||
9 -2.039607188 2.000000000
|
||||
10 -2.038513373 2.000000000
|
||||
11 -2.037416564 2.000000000
|
||||
12 -2.036726862 2.000000000
|
||||
13 -0.3955185273E-01 2.000000000
|
||||
14 0.1216360183 2.000000000
|
||||
15 0.1221572759 2.000000000
|
||||
16 0.1539455288 2.000000000
|
||||
17 0.1590036105 2.000000000
|
||||
18 0.1653514909 2.000000000
|
||||
19 0.1762058850 2.000000000
|
||||
20 0.1923646159 2.000000000
|
||||
21 0.2054918275 2.000000000
|
||||
22 0.2138828823 2.000000000
|
||||
23 0.2334919162 2.000000000
|
||||
24 0.2358144465 2.000000000
|
||||
25 0.2410881638 2.000000000
|
||||
26 0.2498401552 2.000000000
|
||||
27 0.2507513539 1.999999999
|
||||
28 0.2653787070 1.998155570
|
||||
29 0.2735550388 0.4670465895
|
||||
30 0.3116670327 0.1710143799E-16
|
||||
31 0.4100305500 0.000000000
|
||||
32 0.4661030291 0.000000000
|
||||
33 0.5396567661 0.000000000
|
||||
34 0.6414421651 0.000000000
|
||||
35 0.6447511992 0.000000000
|
||||
36 0.6605914658 0.000000000
|
||||
37 0.6657495547 0.000000000
|
||||
38 0.7102248234 0.000000000
|
||||
39 0.7276547069 0.000000000
|
||||
40 0.8407709668 0.000000000
|
||||
41 0.8701847210 0.000000000
|
||||
42 0.9011463568 0.000000000
|
||||
43 0.9864255180 0.000000000
|
||||
44 1.055633473 0.000000000
|
||||
45 1.089789859 0.000000000
|
||||
|
||||
|
||||
5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077827438 2.000000000
|
||||
2 -2.077810410 2.000000000
|
||||
3 -2.077767368 2.000000000
|
||||
4 -2.042112019 2.000000000
|
||||
5 -2.041228003 2.000000000
|
||||
6 -2.041073773 2.000000000
|
||||
7 -2.040627160 2.000000000
|
||||
8 -2.040570464 2.000000000
|
||||
9 -2.039312827 2.000000000
|
||||
10 -2.039160963 2.000000000
|
||||
11 -2.037777686 2.000000000
|
||||
12 -2.036695275 2.000000000
|
||||
13 0.2051371642E-01 2.000000000
|
||||
14 0.5094742429E-01 2.000000000
|
||||
15 0.1408128156 2.000000000
|
||||
16 0.1578462248 2.000000000
|
||||
17 0.1632892337 2.000000000
|
||||
18 0.1750268886 2.000000000
|
||||
19 0.1865890695 2.000000000
|
||||
20 0.1868663653 2.000000000
|
||||
21 0.2035352349 2.000000000
|
||||
22 0.2071833856 2.000000000
|
||||
23 0.2211068809 2.000000000
|
||||
24 0.2228815940 2.000000000
|
||||
25 0.2382933139 2.000000000
|
||||
26 0.2385880626 2.000000000
|
||||
27 0.2505851871 1.999999999
|
||||
28 0.2527769439 1.999999994
|
||||
29 0.2604643346 1.999986449
|
||||
30 0.3574903112 0.000000000
|
||||
31 0.3628279830 0.000000000
|
||||
32 0.4977593528 0.000000000
|
||||
33 0.5172401682 0.000000000
|
||||
34 0.5538508030 0.000000000
|
||||
35 0.6332212736 0.000000000
|
||||
36 0.6959807837 0.000000000
|
||||
37 0.7064349719 0.000000000
|
||||
38 0.7735701742 0.000000000
|
||||
39 0.7796651855 0.000000000
|
||||
40 0.7869195107 0.000000000
|
||||
41 0.8151432071 0.000000000
|
||||
42 0.9417966624 0.000000000
|
||||
43 0.9822932998 0.000000000
|
||||
44 1.108614231 0.000000000
|
||||
45 1.179579020 0.000000000
|
||||
|
||||
|
||||
6 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077843196 2.000000000
|
||||
2 -2.077843196 2.000000000
|
||||
3 -2.077745599 2.000000000
|
||||
4 -2.042680099 2.000000000
|
||||
5 -2.040609863 2.000000000
|
||||
6 -2.040609863 2.000000000
|
||||
7 -2.040557903 2.000000000
|
||||
8 -2.040557903 2.000000000
|
||||
9 -2.040358535 2.000000000
|
||||
10 -2.038591306 2.000000000
|
||||
11 -2.038296632 2.000000000
|
||||
12 -2.036316964 2.000000000
|
||||
13 0.6679301451E-01 2.000000000
|
||||
14 0.9179247206E-01 2.000000000
|
||||
15 0.9179247206E-01 2.000000000
|
||||
16 0.1511073335 2.000000000
|
||||
17 0.1613985944 2.000000000
|
||||
18 0.1801293667 2.000000000
|
||||
19 0.1858914326 2.000000000
|
||||
20 0.1858914326 2.000000000
|
||||
21 0.2056358061 2.000000000
|
||||
22 0.2056358061 2.000000000
|
||||
23 0.2260937843 2.000000000
|
||||
24 0.2294105755 2.000000000
|
||||
25 0.2294105755 2.000000000
|
||||
26 0.2313430249 2.000000000
|
||||
27 0.2413460590 2.000000000
|
||||
28 0.2438595435 2.000000000
|
||||
29 0.2541794469 1.999999975
|
||||
30 0.3082291375 0.5322204184E-15
|
||||
31 0.3082291375 0.5322204184E-15
|
||||
32 0.5679639569 0.000000000
|
||||
33 0.5777099643 0.000000000
|
||||
34 0.5777099643 0.000000000
|
||||
35 0.5861757813 0.000000000
|
||||
36 0.6829516878 0.000000000
|
||||
37 0.6893482806 0.000000000
|
||||
38 0.6915998931 0.000000000
|
||||
39 0.6915998931 0.000000000
|
||||
40 0.9211963693 0.000000000
|
||||
41 0.9922241715 0.000000000
|
||||
42 0.9922241715 0.000000000
|
||||
43 1.053259575 0.000000000
|
||||
44 1.087375030 0.000000000
|
||||
45 1.106508754 0.000000000
|
||||
|
||||
|
||||
7 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077827871 2.000000000
|
||||
2 -2.077827871 2.000000000
|
||||
3 -2.077767711 2.000000000
|
||||
4 -2.042468549 2.000000000
|
||||
5 -2.041620857 2.000000000
|
||||
6 -2.041620857 2.000000000
|
||||
7 -2.039966575 2.000000000
|
||||
8 -2.039966575 2.000000000
|
||||
9 -2.039698823 2.000000000
|
||||
10 -2.039421146 2.000000000
|
||||
11 -2.036841330 2.000000000
|
||||
12 -2.036841330 2.000000000
|
||||
13 -0.1472263205E-01 2.000000000
|
||||
14 0.1197971287 2.000000000
|
||||
15 0.1398194567 2.000000000
|
||||
16 0.1398194567 2.000000000
|
||||
17 0.1611330934 2.000000000
|
||||
18 0.1755111238 2.000000000
|
||||
19 0.1755111238 2.000000000
|
||||
20 0.1888386540 2.000000000
|
||||
21 0.2015458168 2.000000000
|
||||
22 0.2015458168 2.000000000
|
||||
23 0.2335043677 2.000000000
|
||||
24 0.2338161592 2.000000000
|
||||
25 0.2338161592 2.000000000
|
||||
26 0.2440125026 2.000000000
|
||||
27 0.2440125026 2.000000000
|
||||
28 0.2721058320 1.129609004
|
||||
29 0.2924685804 0.3722326933E-08
|
||||
30 0.3218002975 0.6795346482E-21
|
||||
31 0.3218002975 0.6795346482E-21
|
||||
32 0.5029885005 0.000000000
|
||||
33 0.5044963397 0.000000000
|
||||
34 0.5044963397 0.000000000
|
||||
35 0.6871497541 0.000000000
|
||||
36 0.6871497541 0.000000000
|
||||
37 0.7022424981 0.000000000
|
||||
38 0.7233693891 0.000000000
|
||||
39 0.8507727447 0.000000000
|
||||
40 0.8507727447 0.000000000
|
||||
41 0.9029693285 0.000000000
|
||||
42 0.9721798319 0.000000000
|
||||
43 0.9859719108 0.000000000
|
||||
44 0.9859719108 0.000000000
|
||||
45 1.123843930 0.000000000
|
||||
|
||||
|
||||
8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077849980 2.000000000
|
||||
2 -2.077833278 2.000000000
|
||||
3 -2.077806651 2.000000000
|
||||
4 -2.042163868 2.000000000
|
||||
5 -2.042024896 2.000000000
|
||||
6 -2.041930219 2.000000000
|
||||
7 -2.040547689 2.000000000
|
||||
8 -2.039858060 2.000000000
|
||||
9 -2.039261756 2.000000000
|
||||
10 -2.039088136 2.000000000
|
||||
11 -2.037008886 2.000000000
|
||||
12 -2.036690943 2.000000000
|
||||
13 0.3846017331E-01 2.000000000
|
||||
14 0.7247080524E-01 2.000000000
|
||||
15 0.1279844032 2.000000000
|
||||
16 0.1670040618 2.000000000
|
||||
17 0.1683838813 2.000000000
|
||||
18 0.1713154092 2.000000000
|
||||
19 0.1852675034 2.000000000
|
||||
20 0.1912563881 2.000000000
|
||||
21 0.1954873041 2.000000000
|
||||
22 0.2000820665 2.000000000
|
||||
23 0.2238868681 2.000000000
|
||||
24 0.2300587214 2.000000000
|
||||
25 0.2400648656 2.000000000
|
||||
26 0.2417117166 2.000000000
|
||||
27 0.2417350911 2.000000000
|
||||
28 0.2527580062 1.999999994
|
||||
29 0.2669824629 1.990863565
|
||||
30 0.3359889213 0.000000000
|
||||
31 0.3491224824 0.000000000
|
||||
32 0.4168921353 0.000000000
|
||||
33 0.4325224740 0.000000000
|
||||
34 0.5640455210 0.000000000
|
||||
35 0.6096870749 0.000000000
|
||||
36 0.7206532508 0.000000000
|
||||
37 0.7419377634 0.000000000
|
||||
38 0.7937340329 0.000000000
|
||||
39 0.8527888806 0.000000000
|
||||
40 0.9349641884 0.000000000
|
||||
41 0.9454415321 0.000000000
|
||||
42 0.9813493601 0.000000000
|
||||
43 0.9947272450 0.000000000
|
||||
44 1.033212037 0.000000000
|
||||
45 1.069567250 0.000000000
|
||||
|
||||
|
||||
9 0.5000000000 0.5000000000 0.2500000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077883712 2.000000000
|
||||
2 -2.077883712 2.000000000
|
||||
3 -2.077832454 2.000000000
|
||||
4 -2.042650340 2.000000000
|
||||
5 -2.042010226 2.000000000
|
||||
6 -2.042010226 2.000000000
|
||||
7 -2.041629164 2.000000000
|
||||
8 -2.039188577 2.000000000
|
||||
9 -2.039188577 2.000000000
|
||||
10 -2.038603895 2.000000000
|
||||
11 -2.037067520 2.000000000
|
||||
12 -2.036310528 2.000000000
|
||||
13 0.6665342734E-01 2.000000000
|
||||
14 0.1097034506 2.000000000
|
||||
15 0.1097034506 2.000000000
|
||||
16 0.1383937438 2.000000000
|
||||
17 0.1750950984 2.000000000
|
||||
18 0.1833582333 2.000000000
|
||||
19 0.1833582333 2.000000000
|
||||
20 0.2039469823 2.000000000
|
||||
21 0.2039469823 2.000000000
|
||||
22 0.2054887378 2.000000000
|
||||
23 0.2105549469 2.000000000
|
||||
24 0.2366182854 2.000000000
|
||||
25 0.2366182854 2.000000000
|
||||
26 0.2392304397 2.000000000
|
||||
27 0.2435569995 2.000000000
|
||||
28 0.2494023291 2.000000000
|
||||
29 0.2602990362 1.999988514
|
||||
30 0.2939028142 0.8870225750E-09
|
||||
31 0.2939028142 0.8870225750E-09
|
||||
32 0.4454850977 0.000000000
|
||||
33 0.4690676478 0.000000000
|
||||
34 0.4690676478 0.000000000
|
||||
35 0.5078986577 0.000000000
|
||||
36 0.7697477021 0.000000000
|
||||
37 0.8707507372 0.000000000
|
||||
38 0.8707507372 0.000000000
|
||||
39 0.9101977299 0.000000000
|
||||
40 0.9591036845 0.000000000
|
||||
41 1.003947074 0.000000000
|
||||
42 1.003947074 0.000000000
|
||||
43 1.062109715 0.000000000
|
||||
44 1.113443484 0.000000000
|
||||
45 1.113443484 0.000000000
|
||||
|
||||
|
||||
10 0.5000000000 0.5000000000 0.5000000000 : k-point, vkl
|
||||
(state, eigenvalue and occupancy below)
|
||||
1 -2.077882356 2.000000000
|
||||
2 -2.077882356 2.000000000
|
||||
3 -2.077882356 2.000000000
|
||||
4 -2.042583005 2.000000000
|
||||
5 -2.042583005 2.000000000
|
||||
6 -2.042583005 2.000000000
|
||||
7 -2.042408519 2.000000000
|
||||
8 -2.038575520 2.000000000
|
||||
9 -2.038575520 2.000000000
|
||||
10 -2.038575520 2.000000000
|
||||
11 -2.036266788 2.000000000
|
||||
12 -2.036266788 2.000000000
|
||||
13 0.6647443787E-01 2.000000000
|
||||
14 0.1305128939 2.000000000
|
||||
15 0.1305128939 2.000000000
|
||||
16 0.1305128939 2.000000000
|
||||
17 0.1974163015 2.000000000
|
||||
18 0.1974163015 2.000000000
|
||||
19 0.1974163015 2.000000000
|
||||
20 0.2023300000 2.000000000
|
||||
21 0.2023300000 2.000000000
|
||||
22 0.2023300000 2.000000000
|
||||
23 0.2292260797 2.000000000
|
||||
24 0.2292260797 2.000000000
|
||||
25 0.2292260797 2.000000000
|
||||
26 0.2378334497 2.000000000
|
||||
27 0.2378334497 2.000000000
|
||||
28 0.2648973638 1.998859827
|
||||
29 0.2702459085 1.785780153
|
||||
30 0.2702459085 1.785780153
|
||||
31 0.2702459085 1.785780153
|
||||
32 0.3948299049 0.000000000
|
||||
33 0.4209269691 0.000000000
|
||||
34 0.4209269691 0.000000000
|
||||
35 0.4209269691 0.000000000
|
||||
36 1.004472864 0.000000000
|
||||
37 1.004472864 0.000000000
|
||||
38 1.004472864 0.000000000
|
||||
39 1.028673894 0.000000000
|
||||
40 1.028673894 0.000000000
|
||||
41 1.098951821 0.000000000
|
||||
42 1.098951821 0.000000000
|
||||
43 1.098951821 0.000000000
|
||||
44 1.115317029 0.000000000
|
||||
45 1.144244408 0.000000000
|
||||
|
||||
28
test/python/elk/elk_equiv_convert/GEOMETRY.OUT
Normal file
28
test/python/elk/elk_equiv_convert/GEOMETRY.OUT
Normal file
@ -0,0 +1,28 @@
|
||||
|
||||
scale
|
||||
1.0
|
||||
|
||||
scale1
|
||||
1.0
|
||||
|
||||
scale2
|
||||
1.0
|
||||
|
||||
scale3
|
||||
1.0
|
||||
|
||||
avec
|
||||
6.750100000 0.000000000 0.000000000
|
||||
0.000000000 6.750100000 0.000000000
|
||||
0.000000000 0.000000000 6.750100000
|
||||
|
||||
atoms
|
||||
2 : nspecies
|
||||
'Al.in' : spfname
|
||||
1 : natoms; atpos, bfcmt below
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
'Ni.in' : spfname
|
||||
3 : natoms; atpos, bfcmt below
|
||||
0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||
11
test/python/elk/elk_equiv_convert/KPOINTS.OUT
Normal file
11
test/python/elk/elk_equiv_convert/KPOINTS.OUT
Normal file
@ -0,0 +1,11 @@
|
||||
10 : nkpt; k-point, vkl, wkpt, nmat below
|
||||
1 0.000000000 0.000000000 0.000000000 0.1562500000E-01 205
|
||||
2 0.2500000000 0.000000000 0.000000000 0.9375000000E-01 200
|
||||
3 0.5000000000 0.000000000 0.000000000 0.4687500000E-01 208
|
||||
4 0.2500000000 0.2500000000 0.000000000 0.1875000000 197
|
||||
5 0.5000000000 0.2500000000 0.000000000 0.1875000000 198
|
||||
6 0.5000000000 0.5000000000 0.000000000 0.4687500000E-01 194
|
||||
7 0.2500000000 0.2500000000 0.2500000000 0.1250000000 194
|
||||
8 0.5000000000 0.2500000000 0.2500000000 0.1875000000 202
|
||||
9 0.5000000000 0.5000000000 0.2500000000 0.9375000000E-01 206
|
||||
10 0.5000000000 0.5000000000 0.5000000000 0.1562500000E-01 194
|
||||
41
test/python/elk/elk_equiv_convert/LATTICE.OUT
Normal file
41
test/python/elk/elk_equiv_convert/LATTICE.OUT
Normal file
@ -0,0 +1,41 @@
|
||||
|
||||
+----------------------------+
|
||||
| Real-space lattice vectors |
|
||||
+----------------------------+
|
||||
|
||||
vector a1 : 6.750100000 0.000000000 0.000000000
|
||||
vector a2 : 0.000000000 6.750100000 0.000000000
|
||||
vector a3 : 0.000000000 0.000000000 6.750100000
|
||||
|
||||
Stored column-wise as a matrix :
|
||||
6.750100000 0.000000000 0.000000000
|
||||
0.000000000 6.750100000 0.000000000
|
||||
0.000000000 0.000000000 6.750100000
|
||||
|
||||
Inverse of matrix :
|
||||
0.1481459534 0.000000000 0.000000000
|
||||
0.000000000 0.1481459534 0.000000000
|
||||
0.000000000 0.000000000 0.1481459534
|
||||
|
||||
Unit cell volume : 307.5605440
|
||||
|
||||
|
||||
+----------------------------------+
|
||||
| Reciprocal-space lattice vectors |
|
||||
+----------------------------------+
|
||||
|
||||
vector b1 : 0.9308284777 0.000000000 0.000000000
|
||||
vector b2 : 0.000000000 0.9308284777 0.000000000
|
||||
vector b3 : 0.000000000 0.000000000 0.9308284777
|
||||
|
||||
Stored column-wise as a matrix :
|
||||
0.9308284777 0.000000000 0.000000000
|
||||
0.000000000 0.9308284777 0.000000000
|
||||
0.000000000 0.000000000 0.9308284777
|
||||
|
||||
Inverse of matrix :
|
||||
1.074311781 0.000000000 0.000000000
|
||||
0.000000000 1.074311781 0.000000000
|
||||
0.000000000 0.000000000 1.074311781
|
||||
|
||||
Brillouin zone volume : 0.8065085666
|
||||
16
test/python/elk/elk_equiv_convert/PROJ.OUT
Normal file
16
test/python/elk/elk_equiv_convert/PROJ.OUT
Normal file
@ -0,0 +1,16 @@
|
||||
1 10 1 0 4 : nproj, nkpt, nspinor, spinorb, natmtot
|
||||
1 : Proj index
|
||||
2 3 2 5 : Species index, natoms, l, lm submatrix size
|
||||
3 : Subset no. of equivalent atoms
|
||||
1 2 : atom, spatom
|
||||
1 2 3 4 5 : lm indices
|
||||
1 : Cubic Harmonics
|
||||
|
||||
2 3 : atom, spatom
|
||||
1 2 3 4 5 : lm indices
|
||||
1 : Cubic Harmonics
|
||||
|
||||
3 4 : atom, spatom
|
||||
1 2 3 4 5 : lm indices
|
||||
1 : Cubic Harmonics
|
||||
|
||||
580
test/python/elk/elk_equiv_convert/SYMCRYS.OUT
Normal file
580
test/python/elk/elk_equiv_convert/SYMCRYS.OUT
Normal file
@ -0,0 +1,580 @@
|
||||
|
||||
(translation vectors and rotation matrices are in lattice coordinates)
|
||||
|
||||
48 : nsymcrys
|
||||
|
||||
Crystal symmetry : 1
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 2
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 3
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 4
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 5
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 6
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 0 1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 7
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 8
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 9
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 10
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 11
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 12
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 13
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 14
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
0 0 1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 15
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 16
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 -1 0
|
||||
1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 17
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 18
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 19
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 20
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 21
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 22
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
0 1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 23
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 24
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 -1
|
||||
1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 25
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 26
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
-1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 27
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 -1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 28
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 -1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 29
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 1 0
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 30
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
0 1 0
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 31
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
1 0 0
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 32
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 0 1
|
||||
1 0 0
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 33
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
-1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 34
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
-1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 35
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 -1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 36
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 -1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 37
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 1
|
||||
-1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 38
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
0 0 1
|
||||
1 0 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 39
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
1 0 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 40
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
0 1 0
|
||||
1 0 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 41
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 -1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 42
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 -1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 43
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 -1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 44
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 -1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 45
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 1
|
||||
0 -1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 46
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 0 1
|
||||
0 1 0
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 47
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 -1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
|
||||
Crystal symmetry : 48
|
||||
spatial translation :
|
||||
0.000000000 0.000000000 0.000000000
|
||||
spatial rotation :
|
||||
-1 0 0
|
||||
0 -1 0
|
||||
0 0 1
|
||||
global spin rotation :
|
||||
1 0 0
|
||||
0 1 0
|
||||
0 0 1
|
||||
141
test/python/elk/elk_equiv_convert/WANPROJ_L02_S01_A0001.OUT
Normal file
141
test/python/elk/elk_equiv_convert/WANPROJ_L02_S01_A0001.OUT
Normal file
@ -0,0 +1,141 @@
|
||||
10 5 5 : number of k-points, lmmax, reduced lmmax
|
||||
1 0.000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
-2.8997000318263745E-015 0.65866970125996360 -0.20493691993454388 -1.6738355184796911E-014 -1.3639205932299986E-014 2.9475268103976922E-015 -5.5513864719084386E-016 2.8298810408101140E-015 -3.5800708849017447E-016 -5.5147435969155549E-002 0.14530609971817787 8.0796576802673265E-015 2.4625794450083998E-015 5.4812096053610820E-015 -3.5851064373405151E-016 7.8713893513353206E-016 -6.1472883312692733E-016 1.8829091242988859E-015
|
||||
1.0788897977425285E-015 2.0401409767591463E-015 1.9545084670692825E-015 0.32147297881457276 -0.33600625621710223 0.25193820942965595 -8.1364810484637756E-003 -0.31441582597255407 -0.34836554643843098 -2.2608796509649518E-015 -1.2019585254693628E-015 -4.5213388183412815E-015 -1.4998285440925897E-015 4.0913203123619146E-015 -8.2176820178381544E-016 2.2933114326596701E-015 -8.1604604583201874E-016 -1.7351514507111464E-015
|
||||
-3.2915750887084314E-015 -0.28982457160240072 -0.93149962464607516 1.3452443611976681E-014 5.9113049180829705E-015 5.8666448137799084E-015 -1.5067935488798620E-015 4.2738301702300816E-016 2.1953489555144989E-015 0.20549385691699054 7.7990251877676983E-002 -9.3983046904102823E-015 -5.8930189788668311E-015 1.2206289177378200E-014 -6.2322349530175032E-015 2.9305475864642165E-015 2.1466629412875341E-015 -2.0695913898195827E-015
|
||||
-1.0788897977425285E-015 -2.0401409767591463E-015 -1.9545084670692825E-015 -0.32147297881457276 0.33600625621710223 -0.25193820942965595 8.1364810484637756E-003 0.31441582597255407 0.34836554643843098 2.2608796509649518E-015 1.2019585254693628E-015 4.5213388183412815E-015 1.4998285440925897E-015 -4.0913203123619146E-015 8.2176820178381544E-016 -2.2933114326596701E-015 8.1604604583201874E-016 1.7351514507111464E-015
|
||||
-2.8997000318263753E-015 0.65866970125996360 -0.20493691993454399 -1.6713292461255140E-014 -1.3666669321185646E-014 2.9680628298654880E-015 -5.5507063804240818E-016 2.8043123930718756E-015 -3.8570185458180866E-016 -5.5147435969155521E-002 0.14530609971817787 8.0796576802673265E-015 2.4625794450083990E-015 5.4812096053610836E-015 -3.5851064373405240E-016 7.8713893513353266E-016 -6.1472883312692713E-016 1.8829091242988859E-015
|
||||
|
||||
6.2005160789800892E-016 1.6691557250966479E-014 2.3844648076068023E-015 0.41949280069563644 0.27199975763941930 -0.17251047418692614 -0.40425842683990199 0.18163212210739038 -0.15448936675025204 2.1841035491136614E-015 6.5492089195273380E-016 2.5670136566977541E-015 1.7950494048647340E-015 -1.9857152742933758E-015 7.9056580006996172E-016 -5.8674805473942512E-016 5.8904902750310787E-016 -4.9604128631840611E-016
|
||||
3.1312606198849016E-016 -3.2904549657483584E-015 -2.6859786341253234E-015 1.9971373317440005E-002 -0.30468650991246016 -0.43183934121470346 -0.23830860222886774 -0.29737943521360488 0.27396450410037088 -1.0802916386191480E-015 -8.6096138798047155E-016 2.3755727227594290E-016 -4.8720555090585889E-015 2.0035417580204422E-015 -6.5260431731265126E-016 1.6369362448507404E-015 1.5168012458205000E-015 1.3641135373756601E-016
|
||||
4.6206229843566255E-032 1.3240977394520119E-018 6.9567154225624702E-019 -1.2471472586532370E-017 -6.7171830959430684E-017 4.6816666234591493E-017 4.4755793227040623E-017 -5.4626711768059637E-017 -2.0364573089139664E-017 -3.0733909045582363E-019 1.3823294070735019E-019 -7.5789527601325793E-031 -3.5525350927693423E-031 6.6335016278652390E-031 -1.7222471687456051E-031 3.1314763665952465E-031 -1.5833029349963279E-031 -1.2717250524072493E-031
|
||||
3.1312606198849045E-016 -3.4836138723707766E-015 -2.7606214339548437E-015 1.9971373317440040E-002 -0.30468650991246016 -0.43183934121470346 -0.23830860222886779 -0.29737943521360488 0.27396450410037088 -1.0402183605736751E-015 -8.8485547953888020E-016 2.3755727227593994E-016 -4.8720555090585905E-015 2.0035417580204422E-015 -6.5260431731265185E-016 1.6369362448507404E-015 1.5168012458205004E-015 1.3641135373756527E-016
|
||||
-6.2005160789800911E-016 -1.6690220266193761E-014 -2.3833143428172196E-015 -0.41949280069563655 -0.27199975763941919 0.17251047418692608 0.40425842683990199 -0.18163212210739033 0.15448936675025210 -2.1844933511841705E-015 -6.5484355117999654E-016 -2.5670136566977533E-015 -1.7950494048647340E-015 1.9857152742933750E-015 -7.9056580006996152E-016 5.8674805473942472E-016 -5.8904902750310767E-016 4.9604128631840650E-016
|
||||
|
||||
2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
-0.47289308553354659 -0.35747554606730692 0.34901664137175592 -8.4867016217359506E-014 -5.5873544491198971E-014 -7.5862097334386067E-015 5.2695377154047212E-016 2.7833100683205517E-015 -9.3874675953135165E-016 -1.1442483357319818E-002 -1.1929995671751486E-015 2.9976290068291645E-015 0.15314184449243695 -3.0950822727766603E-002 -4.7216863073575727E-002 -1.3095135628558238E-015 -5.6544461315421520E-016 3.2466118856246219E-016
|
||||
6.4173296983297412E-016 5.8291935462989294E-015 4.0755304590799889E-014 0.30279618172603756 -0.24826444096241432 -5.8001653379357067E-014 3.5138960446448930E-002 -2.1418376249107845E-002 1.0534787523816761E-015 3.4687364128599133E-015 0.26465105227490238 9.0460453298167612E-002 -1.9340653066961830E-015 -3.4836591477963443E-015 -3.3527983060634057E-015 -2.1896792764990497E-015 -0.51628096042158755 1.4712367619842976E-002
|
||||
0.38611558748249963 0.29187756112923058 0.85491268310075030 -2.1188385399874484E-013 -1.1522558904601163E-013 -1.9329593942904294E-014 1.0846294079084341E-015 5.5776092575411463E-015 -6.4501617282489461E-016 9.3427485385668453E-003 -5.5959974783866074E-015 -3.9733701093548223E-015 -0.12503979242506405 -7.5813722802290720E-002 -0.11565722178512627 2.6690990384263681E-015 5.5092292582498931E-016 3.5585634478056053E-015
|
||||
-6.4173296983297412E-016 -5.8291935462989294E-015 -4.0755304590799889E-014 -0.30279618172603756 0.24826444096241432 5.8001653379357067E-014 -3.5138960446448930E-002 2.1418376249107845E-002 -1.0534787523816761E-015 -3.4687364128599133E-015 -0.26465105227490238 -9.0460453298167612E-002 1.9340653066961830E-015 3.4836591477963443E-015 3.3527983060634057E-015 2.1896792764990497E-015 0.51628096042158755 -1.4712367619842976E-002
|
||||
-0.47289308553354659 -0.35747554606730692 0.34901664137175614 -8.4920463058035807E-014 -5.5829723099707014E-014 -7.5862097334386004E-015 5.2075136036803081E-016 2.7870906461878316E-015 -9.3874675953135165E-016 -1.1442483357319818E-002 -1.2397133749421674E-015 2.9816617465837808E-015 0.15314184449243695 -3.0950822727766624E-002 -4.7216863073575754E-002 -1.3095135628558230E-015 -4.7431537209662163E-016 3.2206429462652970E-016
|
||||
|
||||
7.2011422997323968E-016 3.9087590916658023E-015 -1.0336522331575905E-013 -0.24826444096241637 -0.30279618172604106 5.0692229432686924E-014 2.1418376249112733E-002 3.5138960446458478E-002 -2.2310989802384499E-015 3.2380242710152558E-015 9.0460453298161950E-002 -0.26465105227489544 2.4780997557395940E-015 1.6798966751999076E-015 -7.4884893822072979E-015 -5.4052536296449765E-016 -1.4712367619845490E-002 -0.51628096042158567
|
||||
7.0977594418599781E-016 7.6168802474993111E-016 1.1212312698728429E-014 8.4605876732127900E-014 5.1578584899419186E-015 0.43326791215397259 -2.2391426868325293E-014 1.1403346044883277E-014 0.55881923406544387 -1.5569188585394049E-014 9.4684374245914183E-015 -7.3696912610591103E-015 3.9487582271174441E-015 4.6412360529749652E-015 2.4070126519888792E-015 -5.4389055764979142E-016 1.2158888330485568E-015 1.5788594062767482E-015
|
||||
3.7222651339886079E-018 2.8137835000862670E-018 -3.3418583009428468E-018 -3.7830332744160541E-019 9.6094420507179869E-017 -4.5191897621439319E-031 -9.5455347676768569E-018 -3.2983855339449354E-018 2.6014183615192311E-031 9.0066778622064158E-020 -5.8489691378386049E-017 3.5919731287126795E-017 -1.2054195033658920E-018 2.9635625237737250E-019 4.5210470534595172E-019 4.5407373684247840E-031 8.3502518069248714E-017 9.5362655635092588E-017
|
||||
6.8705117421016256E-016 7.4450961845709882E-016 1.1053281129662224E-014 8.4650845901951200E-014 5.2123955389531611E-015 0.43326791215397259 -2.2395275747930541E-014 1.1396991929542522E-014 0.55881923406544387 -1.5569738451336695E-014 9.4522399817488943E-015 -7.3218704143080719E-015 3.9561174237228261E-015 4.6553389848092114E-015 2.4285273046755349E-015 -5.4389055764979162E-016 1.2182858574118514E-015 1.6720671439888423E-015
|
||||
-7.1707501321803157E-016 -3.9064616470585109E-015 1.0337340916338909E-013 0.24826444096241637 0.30279618172604106 -5.0692229432686924E-014 -2.1418376249112740E-002 -3.5138960446458478E-002 2.2310989802384499E-015 -3.2379507317984557E-015 -9.0460453298161977E-002 0.26465105227489544 -2.4790839766426759E-015 -1.6806225968003145E-015 7.4873819563688948E-015 5.4052536296449784E-016 1.4712367619845528E-002 0.51628096042158567
|
||||
|
||||
3 0.5000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 29 : spinor index, minimum and maximum band indices
|
||||
-0.55100216140053160 -6.3162790603012008E-015 -6.1158422354251104E-016 -1.8511456657299911E-015 -2.1779880078944989E-016 2.4631308125015877E-015 0.35355338386577195 -6.7972071036884326E-016 1.1108839950217054E-015 -4.5260828091323665E-016 -1.1465112207910921E-015 -2.9003187445215282E-014 -5.0702069386202382E-014 0.26720146407051787 -6.7589856456126939E-015 -4.1275291913286666E-016 7.3496428818268549E-016
|
||||
-9.8929082445922776E-016 -4.3944289944604887E-016 1.6570076208410874E-015 5.3180987831050042E-016 5.9562706370774233E-015 -2.1496315081181829E-015 -1.2645234022830641E-015 -0.62546756707879592 0.32983375096433476 1.3251138497901264E-014 -6.1577985909633020E-016 1.2931377041022944E-015 2.3567574607232846E-015 -4.0743123232761734E-015 7.2773983347750443E-015 -4.7471029137609563E-015 -1.6402136246839190E-015
|
||||
0.44989138086732250 6.0611102799748877E-015 2.3515036839371762E-015 -3.4115775033103978E-015 -9.9315666551420454E-016 3.1022101845997903E-015 0.86602538730548240 -1.5537841527322294E-015 -3.5259571799638558E-016 -2.5054920058364387E-015 -6.8989085807228129E-015 1.8472035135243941E-014 4.0311170527358019E-014 -0.21816908183247138 7.9163955345504651E-015 -7.3466884841885971E-015 4.7328760130772174E-015
|
||||
9.8929082445922776E-016 4.3944289944604887E-016 -1.6570076208410874E-015 -5.3180987831050042E-016 -5.9562706370774233E-015 2.1496315081181829E-015 1.2645234022830641E-015 0.62546756707879592 -0.32983375096433476 -1.3251138497901264E-014 6.1577985909633020E-016 -1.2931377041022944E-015 -2.3567574607232846E-015 4.0743123232761734E-015 -7.2773983347750443E-015 4.7471029137609563E-015 1.6402136246839190E-015
|
||||
-0.55100216140053160 -6.3162790603011993E-015 -6.1158422354251006E-016 -1.8511456657299911E-015 -2.1779880078944777E-016 2.4631308125015869E-015 0.35355338386577206 -9.1475213299556078E-016 1.2411446815069772E-015 -4.5260828091323112E-016 -1.1465112207910929E-015 -2.9003187445215282E-014 -5.0702069386202369E-014 0.26720146407051787 -6.7589856456126891E-015 -4.1275291913286922E-016 7.3496428818268529E-016
|
||||
|
||||
5.8756223491774165E-016 -1.6989926112340101E-015 -1.6793996157173204E-015 -2.2391994876229411E-016 7.7728212214116537E-015 -1.1643837335640212E-015 -3.4997914319867278E-016 -0.32983375096434187 -0.62546756707879536 2.0705445157795128E-014 -1.5898316362123865E-015 1.3351226944952801E-014 1.0300317643068587E-015 3.6600421378543723E-015 1.0636197566209845E-015 1.9369075567939736E-015 -3.9241971020594672E-015
|
||||
-2.7827388897759842E-016 -7.8182537728135869E-016 -2.5633618927257626E-016 3.0696258665390823E-015 -4.7586410386678665E-015 -1.7078398610285375E-015 -1.8121753269935508E-015 -2.1316651514189952E-014 -1.2014853968808624E-014 -0.70710678465190124 3.6656075065978122E-015 -1.7943533249075937E-016 1.6315798447199381E-014 6.8254858308314588E-016 -2.0058306810578770E-015 6.0799739893088491E-016 1.5123835167081733E-015
|
||||
-2.6404750621959834E-018 6.0839567098523893E-032 3.1009203772292610E-031 5.8259721886058587E-032 4.4979964334513639E-033 -1.1503369927863641E-031 3.3784850609884746E-018 -3.9794439709681299E-017 8.5137809232881619E-017 -2.9320436310362158E-031 4.5425551025555210E-032 -1.0810323600476651E-030 -7.7535423006136797E-032 1.2804646730725680E-018 6.5673973099198115E-031 -6.7154542897045721E-031 1.5245142855461253E-031
|
||||
-1.8046189482109008E-016 -7.8182537728135810E-016 -2.5633618927257655E-016 3.0696258665390815E-015 -4.7586410386678634E-015 -1.7078398610285375E-015 -1.7090219304912183E-015 -2.1442130790751927E-014 -1.2252801776152661E-014 -0.70710678465190124 3.6656075065978106E-015 -1.7943533249074991E-016 1.6315798447199387E-014 6.3511590518612089E-016 -2.0058306810578755E-015 6.0799739893088472E-016 1.5123835167081725E-015
|
||||
-5.8971817377805000E-016 1.6989926112340101E-015 1.6793996157173200E-015 2.2391994876229411E-016 -7.7728212214116537E-015 1.1643837335640212E-015 3.4170357869563482E-016 0.32983375096434187 0.62546756707879536 -2.0705445157795128E-014 1.5898316362123865E-015 -1.3351226944952801E-014 -1.0300317643068591E-015 -3.6589966428268076E-015 -1.0636197566209853E-015 -1.9369075567939728E-015 3.9241971020594672E-015
|
||||
|
||||
4 0.2500000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
5.3813648872103921E-013 0.65553552148339989 -1.0243841094185548E-015 1.2333043650824927E-015 -6.0069355222169845E-015 -1.9879252913151972E-015 6.0167185163744899E-015 -0.17585020561933476 7.2477593866456041E-016 -7.7454193959976365E-015 -4.9629953501050933E-015 -0.14224027452438118 1.9167641483397946E-015 -2.5363530365533744E-002 -3.0156075917413108E-015 -7.2665068523164423E-015 -0.13592016112354807 1.2399808915730862E-015
|
||||
-9.5224831488643120E-016 -5.6537031317777519E-016 -3.5280225565576895E-016 0.15372010205095313 -1.3052955789020730E-015 -0.40522508893402426 6.4930054562172990E-002 4.7428226716380897E-015 -6.5244870964729163E-015 0.29076704449988200 -0.23677589077118466 -9.2688945386842603E-015 5.2988393246902515E-015 5.6741570849053268E-015 -3.5314953574598407E-002 -7.6090377711975042E-016 -8.8427670486833798E-016 -0.40754311659233000
|
||||
-0.37753531749591474 3.1452446488790938E-013 0.56638395259199903 3.6920496973788816E-015 0.50189518997189664 4.6879600292865011E-015 -1.0646497300034196E-015 -4.0915492109849237E-015 -0.52247041367876779 2.3082398545256106E-016 1.3386035075582921E-014 9.4927632149451307E-017 6.0141692561755333E-002 1.1297222145842132E-014 9.6220606317974237E-017 -9.0471896081000674E-002 1.6849634585407460E-015 -2.9594407555432562E-015
|
||||
9.5224831488643120E-016 5.6537031317777519E-016 3.5280225565576895E-016 -0.15372010205095313 1.3052955789020730E-015 0.40522508893402426 -6.4930054562172990E-002 -4.7428226716380897E-015 6.5244870964729163E-015 -0.29076704449988200 0.23677589077118466 9.2688945386842603E-015 -5.2988393246902515E-015 -5.6741570849053268E-015 3.5314953574598407E-002 7.6090377711975042E-016 8.8427670486833798E-016 0.40754311659233000
|
||||
5.3814223349921389E-013 0.65553552148339989 -1.0321122332841087E-015 1.2333043650824927E-015 -6.0158529736400207E-015 -1.9879252913151980E-015 6.0167185163744899E-015 -0.17585020561933476 7.3189395694535202E-016 -7.7454193959976365E-015 -4.9629953501050933E-015 -0.14224027452438118 1.9144207096453064E-015 -2.5363530365533744E-002 -3.0156075917413108E-015 -7.2627810803686156E-015 -0.13592016112354807 1.2399808915730858E-015
|
||||
|
||||
1.6385165373265253E-004 3.5274920852192963E-015 -0.19285158067284178 2.0666987435124873E-015 0.27677761412066254 1.4798930069226451E-015 5.2759941446458072E-016 5.0874840279843354E-015 0.18026159984366721 -2.1209683205788237E-015 -2.0428613462677819E-015 1.6209880124570828E-014 0.30897600710186568 3.3740715937031053E-014 -2.5495531329574904E-015 -0.50817514500430894 1.0737683933610402E-014 6.4697027374547222E-016
|
||||
1.1274689794353877E-015 1.8060699938466629E-017 -2.8459384101313881E-015 0.15372010205096090 -4.6373458782176566E-015 0.40522508893401926 6.4930054562181469E-002 4.6579031020855369E-016 -7.4959281887025406E-015 -0.29076704449981139 -0.23677589077126945 1.8683127191497727E-014 1.6877445568691224E-015 -9.4246199531184055E-015 3.5314953574600606E-002 2.6388896315670676E-016 7.4719883995031981E-016 -0.40754311659233167
|
||||
-8.6986384735782990E-019 -4.2362281908921415E-019 -1.8346967429585790E-018 -3.4642881170991768E-032 5.6717169625174064E-018 1.6804284495484723E-031 -2.9878779555796945E-032 1.1363863192873993E-019 1.7309567347023442E-018 -1.2360757071678981E-031 1.1801141928912337E-031 9.1919086163285655E-020 5.1756334110403316E-018 1.6390523295497632E-020 -2.7903069942552983E-032 -8.4928886202439684E-018 8.7834876889885861E-020 2.0457727685392573E-031
|
||||
1.1274689794353877E-015 1.8060699938466512E-017 -2.8459384101313881E-015 0.15372010205096090 -4.6373458782176566E-015 0.40522508893401926 6.4930054562181469E-002 4.6579031020855369E-016 -7.4959281887025406E-015 -0.29076704449981139 -0.23677589077126945 1.8683127191497727E-014 1.6877445568691227E-015 -9.4246199531184055E-015 3.5314953574600606E-002 2.6388896315670627E-016 7.4719883995031981E-016 -0.40754311659233167
|
||||
-1.6385165373265193E-004 -3.5274920852192971E-015 0.19285158067284178 -2.0666987435124873E-015 -0.27677761412066254 -1.4798930069226451E-015 -5.2759941446458072E-016 -5.0874840279843354E-015 -0.18026159984366721 2.1209683205788237E-015 2.0428613462677819E-015 -1.6209880124570828E-014 -0.30897600710186568 -3.3740715937031053E-014 2.5495531329574904E-015 0.50817514500430894 -1.0737683933610402E-014 -6.4697027374547203E-016
|
||||
|
||||
5 0.5000000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
0.45826796660255786 3.4014844531284652E-015 0.31882041520247500 1.4033833898919819E-016 -2.5940329677210743E-015 4.3132885275771863E-015 -7.1881440908612349E-014 0.28159769983510669 -6.1342493170755119E-015 4.5430114754921760E-015 -0.22524606380512799 -1.9817763484362375E-014 1.9096085220607596E-015 -1.9149270854149912E-015 4.8636649093956092E-015 6.7704593958632575E-003 -9.1743128796807473E-016 -0.24138171519790830 -3.8734937226368030E-015
|
||||
3.7825172317786366E-016 4.9353347265600249E-016 -1.2168122375848802E-015 1.7770150247891520E-015 2.0107873697505568E-015 -6.9581485668534296E-002 -1.6734278099701588E-014 -2.5647448253222495E-015 -0.66348362173002606 -3.6665617644698844E-014 7.7458656766876359E-015 -9.5461381828912025E-015 -2.8063992435546654E-015 2.8784059449276466E-015 1.9027764065065322E-015 -8.7260576090967679E-016 -0.23440965664517954 3.5032968533983703E-015 1.3016385770974903E-015
|
||||
-0.35457369349266288 -2.0755940241430035E-015 8.5466130271628388E-002 -1.7261701555349782E-016 -2.6090979252195543E-015 2.0670396010520662E-015 -1.2334684680019591E-013 0.44753658744663249 1.6310782253176224E-015 5.4542055959987270E-015 0.52026722180919593 5.6303261048922140E-014 1.2950307403557770E-015 -3.5476473195292757E-015 2.3663595380453653E-015 0.36381256170472853 -2.3505634611811242E-015 -0.51346515311793328 -7.5785922277053838E-015
|
||||
-3.7825172317786366E-016 -4.9353347265600229E-016 1.2168122375848802E-015 -1.7770150247891520E-015 -2.0107873697505568E-015 6.9581485668534296E-002 1.6734278099701588E-014 2.5647448253222495E-015 0.66348362173002606 3.6665617644698844E-014 -7.7458656766876359E-015 9.5461381828912025E-015 2.8063992435546654E-015 -2.8784059449276466E-015 -1.9027764065065322E-015 8.7260576090967679E-016 0.23440965664517954 -3.5032968533983703E-015 -1.3016385770974899E-015
|
||||
0.45826796660255775 3.4014844531284644E-015 0.31882041520247500 1.4033833898919755E-016 -2.5940329677210743E-015 4.3336109608289055E-015 -7.1881440908612349E-014 0.28159769983510669 -5.9404678608926131E-015 4.5430114754921871E-015 -0.22524606380512793 -1.9817763484362369E-014 1.9096085220607604E-015 -1.9149270854149920E-015 4.8636649093956076E-015 6.7704593958632679E-003 -8.4896803865742404E-016 -0.24138171519790830 -3.8734937226368030E-015
|
||||
|
||||
-1.1358301911038126E-016 0.13561456226521762 1.2750829977678278E-015 -0.10550134763267782 2.4023861073727065E-015 -3.1586122616592694E-015 0.22366990279519355 5.9426323656393014E-014 -8.3146906582184234E-016 6.4141289190649460E-015 2.4865921958776724E-014 -0.24899327134380778 1.6411906792593874E-014 2.9300998528336380E-002 -0.25381579978977298 4.7293223740091123E-015 -2.3720161879528276E-015 -1.0685038515958574E-014 0.54145291667541073
|
||||
2.5862326480620937E-017 1.4304431494790712E-015 1.0481318728351199E-015 2.0980327673272732E-015 8.1336090059751204E-002 -2.3233818430740103E-015 -4.6338201749823934E-015 -9.5895752225726387E-015 -3.4203317758518284E-014 0.66761375290634906 1.1055209523101731E-015 7.0648597605565968E-015 -0.21834911168765542 1.3570944513787701E-013 7.1987972492675496E-017 7.6558581025194506E-016 -3.6139334474631118E-015 -7.6306099924453694E-016 -3.4028883606592411E-015
|
||||
-4.3116112947095974E-017 -1.3135522222546831E-017 -4.1675428296017794E-017 1.0218779408271621E-017 -2.7053020618577419E-031 1.5582537566275851E-017 -2.1664494797638096E-017 -4.9892105717254416E-017 1.4858490532191182E-016 6.8970823997414673E-030 9.0262752919042000E-018 2.4117296803311752E-017 -1.2546781142778908E-030 -2.8380721869609660E-018 2.4584403200384774E-017 -1.3613930204420792E-017 5.2495247054249525E-017 4.7332495723060277E-017 -5.2444713168362319E-017
|
||||
1.7039203497862532E-016 1.3291240849676088E-015 1.0287475730879385E-015 2.1768539327559297E-015 8.1336090059751204E-002 -2.3233818430740087E-015 -4.8009263096927177E-015 -9.7410396912321127E-015 -3.4203317758518284E-014 0.66761375290634906 9.0954905632858842E-016 7.2508852500085582E-015 -0.21834911168765542 1.3568755405398048E-013 2.6161642362195555E-016 6.3446022534613779E-016 -3.6139334474631102E-015 -5.8634267137234453E-016 -3.8074135243158417E-015
|
||||
6.0942555908651572E-017 -0.13561456226521756 -1.2322049995796559E-015 0.10550134763267779 -2.4023861073727065E-015 3.1468517267200346E-015 -0.22366990279519344 -5.9299400409410761E-014 7.1932828239366669E-016 -6.4141289190649491E-015 -2.4757234619417463E-014 0.24899327134380767 -1.6411906792593868E-014 -2.9300998528336366E-002 0.25381579978977287 -4.6417662840425733E-015 2.3323966982195646E-015 1.0545163237687568E-014 -0.54145291667541051
|
||||
|
||||
6 0.5000000000 0.5000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
-1.3831225238886453E-007 -1.0622817706283052E-007 -8.1644411628012258E-008 2.1701666074795776E-008 3.1079141586495478E-008 1.4602263348575090E-007 3.4203499735400876E-008 -2.6310384411846791E-009 -3.1290672396620574E-009 2.2426011818479967E-009 -2.7625903632442571E-008 1.5029807095269319E-007 -7.4984595573752199E-008 4.3523191770398682E-009 -1.3155192205923544E-007 2.2626930594188231E-007 4.5199903601473490E-008 5.9445024780516398E-008 9.2086345441473680E-009
|
||||
-4.8410511527358838E-016 2.2574868939400676E-015 5.6159039919163426E-016 3.6564764860648043E-016 -1.0830672217501693E-015 -1.5804758774106891E-014 -7.9826065962468794E-015 -7.7519533971879115E-015 0.57473956532550141 -0.41191556978128113 -1.0938477582654664E-014 9.2261285113164572E-016 -2.8831652114621791E-016 9.3382583505825776E-015 5.1144841055145435E-015 -1.2174477867189319E-014 -4.1516082939543216E-016 -1.5443736282238168E-015 -7.2104197812630107E-015
|
||||
-0.29828899074170667 -6.1811196031646849E-015 -4.2596479800699697E-015 6.0425372929380957E-017 1.7941452035679286E-015 2.1529744226594780E-015 8.9707263240389339E-016 8.1025905800031661E-017 2.1664145459109352E-015 3.6680228882232678E-015 -3.8834561659066387E-015 6.0190700744364772E-016 -4.3406738792603700E-015 8.2269464249317824E-015 7.8595130654772759E-015 -1.6150199784505047E-014 -0.95447559747361388 -2.3150259058034391E-015 7.8710884264248746E-015
|
||||
4.8410511463246298E-016 -2.2574868939400676E-015 -5.6159039919163426E-016 -3.6564765140298277E-016 1.0830672217501693E-015 1.5804758774106891E-014 7.9826065962468794E-015 7.7519533971879115E-015 -0.57473956532550141 0.41191556978128113 1.0938477582654664E-014 -9.2261285113164572E-016 2.8831652114621791E-016 -9.3382583468873480E-015 -5.1144841055145435E-015 1.2174477867189319E-014 4.1516082734393676E-016 1.5443736282238168E-015 7.2104197812630107E-015
|
||||
-1.3831225237518601E-007 -1.0622817706283049E-007 -8.1644411628012232E-008 2.1701666074795756E-008 3.1079141586495478E-008 1.4602263348575085E-007 3.4203499735400876E-008 -2.6310384411846783E-009 -3.1290672286909740E-009 2.2426011739850263E-009 -2.7625903632442564E-008 1.5029807095269314E-007 -7.4984595573752172E-008 4.3523191770398847E-009 -1.3155192205923544E-007 2.2626930594188226E-007 4.5199903645242488E-008 5.9445024780516385E-008 9.2086345441473647E-009
|
||||
|
||||
1.4116234795624336E-009 -1.1815573756960251E-014 -3.5280304090980261E-015 0.42670928807001762 -6.8235979765991483E-015 -2.9871769312718914E-015 1.5663955913062850E-015 -1.4270217668531263E-015 -5.7508201691829287E-010 4.1216722539943965E-010 1.7756644211515577E-014 -1.0376902979324625E-013 -6.9765971266739357E-014 -0.56384324414786957 8.4747620800413301E-015 -2.7812364733821079E-015 4.5169515685988379E-009 1.7681751619351419E-016 -1.8742662513876662E-015
|
||||
-1.0646514347368088E-015 1.4842032119173031E-015 4.2119279090157349E-016 -1.6747465357283199E-015 1.4039761109437065E-016 -3.7506216597828044E-015 1.0690274679550358E-014 -9.4868666413629798E-015 -0.41191556978128580 -0.57473956532550319 1.2716011515968629E-014 3.2893153198888393E-015 1.1597844876118513E-014 -7.5912242915111683E-015 -1.4882146009509167E-014 -2.6825970132348306E-015 -2.8613326158635994E-015 1.3839192495225206E-015 -1.1808441277317799E-015
|
||||
-9.2027209513770376E-024 -8.8466641900909131E-024 -6.7993320915548105E-024 2.7220347733298498E-017 2.5882648792893798E-024 1.2160738577262344E-023 2.8484614916270129E-024 -2.1911239105049572E-025 -7.8817230811858725E-018 5.6488271379168081E-018 -2.3006789836954925E-024 1.2516789579144624E-023 -6.2447080267918230E-024 -3.5968300733478703E-017 -1.0955619845808919E-023 1.8843666933550707E-023 1.1174732380040568E-023 4.9505709628805649E-024 7.6689340145871043E-025
|
||||
-1.0575634424053972E-015 1.4842032151584569E-015 4.2119279339264634E-016 -1.6551126814502219E-015 1.4039761014610689E-016 -3.7506216642381378E-015 1.0690274678506768E-014 -9.4868666412827021E-015 -0.41191556978128580 -0.57473956532550319 1.2716011516811530E-014 3.2893153153030528E-015 1.1597844878406383E-014 -7.6171679886155146E-015 -1.4882146005495354E-014 -2.6825970201385894E-015 -2.8386522237403245E-015 1.3839192477087787E-015 -1.1808441280127469E-015
|
||||
1.4116199072470331E-009 1.1815573469954232E-014 3.5280303464737217E-015 -0.42670927575541029 6.8235977648599199E-015 2.9871768563149230E-015 -1.5663955386165533E-015 1.4270217404165175E-015 -5.7510009070439702E-010 4.1216773742044134E-010 -1.7756643640421649E-014 1.0376902679098294E-013 6.9765969294990385E-014 0.56384322787564778 -8.4747619200880086E-015 2.7812365703392181E-015 4.5169618579000309E-009 -1.7681748608877462E-016 1.8742661372287623E-015
|
||||
|
||||
7 0.2500000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
1.7153202033010094E-015 -3.9080008777451115E-015 -0.19914438132807019 0.43384019510745203 6.2317944737586881E-015 -5.9919859832043516E-002 0.18898176762606467 -3.6182446148715894E-015 6.4856135381015992E-002 -0.27890915504814540 6.3353132767251336E-014 0.16274693290322487 -0.16309449878217916 1.2123306987531763E-002 -4.2726083725217232E-002 -1.9632120189559687E-016 5.5022620009120621E-015 -0.30852313002134141 -2.4034431301080097E-002
|
||||
7.9928276631659703E-002 1.9035795089991554E-002 0.11146252465564369 -7.9047267765659873E-002 -6.5475583366958037E-002 9.7498409265548536E-002 0.44315673658147636 2.3045500483816216E-002 -4.3847211350598408E-002 -0.14423339865132567 2.4898603114580717E-014 -6.4956989367936591E-002 0.24346126089988879 -3.4457729325144029E-002 -0.13658672642026923 -9.3506042300282926E-015 0.39382436886072381 4.2887538145703098E-002 2.9425597456232765E-002
|
||||
1.0200174038743626E-015 6.0411745050892307E-015 -0.61354268782354304 -0.28163268494455451 2.3470808629966200E-015 0.26726057881802656 8.4739478429979476E-002 -8.5955548234650792E-016 -0.39443710973911200 -9.1720426258940807E-002 -2.3844898970288166E-013 -0.23065045212618662 -0.23015891974636868 -6.0423807071303778E-002 -1.7144945162572672E-002 8.7475431679704167E-015 -9.9226182825873366E-015 3.3989818709918601E-002 -0.43631759478198145
|
||||
-7.9928276631659703E-002 -1.9035795089991554E-002 -0.11146252465564371 7.9047267765659901E-002 6.5475583366958037E-002 -9.7498409265548536E-002 -0.44315673658147636 -2.3045500483816216E-002 4.3847211350598408E-002 0.14423339865132567 -2.4898603114580717E-014 6.4956989367936591E-002 -0.24346126089988884 3.4457729325144029E-002 0.13658672642026923 9.3506042300282926E-015 -0.39382436886072381 -4.2887538145703126E-002 -2.9425597456232779E-002
|
||||
1.7045374332695878E-015 -3.9105689126067492E-015 -0.19914438132807025 0.43384019510745214 6.2406274949105482E-015 -5.9919859832043544E-002 0.18898176762606461 -3.6213535813406294E-015 6.4856135381016020E-002 -0.27890915504814540 6.3353132767251336E-014 0.16274693290322492 -0.16309449878217921 1.2123306987531770E-002 -4.2726083725217218E-002 -1.9632120189559544E-016 5.4491328984072675E-015 -0.30852313002134152 -2.4034431301080111E-002
|
||||
|
||||
7.9928276631658815E-002 1.9035795089985610E-002 -0.12418820431263861 -5.7005744038903391E-002 -6.5475583366963630E-002 -0.43253419637053997 -0.13714226903819815 2.3045500483834799E-002 0.14683339298150719 3.4143900410940183E-002 -1.6621842802936946E-013 -0.17836514209272999 -0.17798503339593624 0.13551643956227830 3.8452094257830235E-002 -5.7376990204078294E-016 0.39382436886072292 4.0395458457959535E-003 -5.1854496268072724E-002
|
||||
7.9928276631658288E-002 1.9035795089987321E-002 1.2725679656992780E-002 0.13605301180456025 -6.5475583366984572E-002 0.33503578710499171 -0.30601446754327616 2.3045500483832360E-002 -0.10298618163091444 0.11008949824038407 1.4688782621366101E-013 0.24332213146066767 -6.5476227503950699E-002 -0.10105871023712396 9.8134632162436342E-002 -7.1630568463626537E-015 0.39382436886072286 -4.6927083991483716E-002 2.2428898811823011E-002
|
||||
2.9168327319790538E-018 6.9467568347082251E-019 1.0599965972067049E-017 -2.2075119684960265E-017 -2.3894087644393352E-018 3.0092500665313971E-018 -5.0009821563917216E-018 8.4100237073609606E-019 -3.2956114188980733E-018 1.2210368815488734E-017 -3.1321681463545260E-030 -8.9632084973765782E-018 1.0063263662085752E-017 -6.5869806290050954E-019 7.7628205364446969E-019 -2.2495991831264042E-031 1.4371882619685570E-017 1.5490824858353627E-017 1.3724929009656368E-018
|
||||
7.9928276631658288E-002 1.9035795089987321E-002 1.2725679656992821E-002 0.13605301180456025 -6.5475583366984572E-002 0.33503578710499182 -0.30601446754327616 2.3045500483832360E-002 -0.10298618163091447 0.11008949824038410 1.4688782621366101E-013 0.24332213146066767 -6.5476227503950643E-002 -0.10105871023712398 9.8134632162436342E-002 -7.1630568463626537E-015 0.39382436886072286 -4.6927083991483688E-002 2.2428898811823025E-002
|
||||
-7.9928276631658843E-002 -1.9035795089985617E-002 0.12418820431263861 5.7005744038903419E-002 6.5475583366963658E-002 0.43253419637054008 0.13714226903819809 -2.3045500483834806E-002 -0.14683339298150724 -3.4143900410940183E-002 1.6621842802936951E-013 0.17836514209273005 0.17798503339593624 -0.13551643956227830 -3.8452094257830222E-002 5.7376990204078432E-016 -0.39382436886072303 -4.0395458457959691E-003 5.1854496268072724E-002
|
||||
|
||||
8 0.5000000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 33 : spinor index, minimum and maximum band indices
|
||||
0.27619987423450193 -2.0325007811372574E-015 -0.15720962854009829 -5.8253405418308271E-015 4.8323326536475931E-015 0.12918337379501177 -1.6903856453686029E-014 0.24656533640616299 0.13371757291391098 8.2620145678413479E-015 4.9391827430815418E-015 0.33078920230570663 0.18157546424377485 1.1841569704293557E-014 -3.1191874807883315E-014 -0.31968096885782704 4.1025696216732473E-015 0.23971152271966928 -5.9380750224799142E-015 -3.9835615425617935E-002 1.6084071759702010E-015
|
||||
-1.3521850976689064E-015 0.18466256889995827 -1.9846474499337722E-016 -0.22879948999705402 6.3098984609992789E-002 -4.0518890598323740E-015 -4.7858027433631815E-002 -7.1050320327051317E-015 -3.4778287574693443E-015 -2.9323359563661985E-002 -2.8711214211531333E-002 8.0029514407546426E-015 4.8559035001277379E-015 0.23755908374026249 0.14411554822755993 6.8340553946960492E-015 6.6565750097021042E-003 -2.8626771355731906E-015 -0.39029949126836871 -1.9772170670424271E-014 -0.41953886587962402
|
||||
-0.22551625296513833 2.7245597538890262E-015 0.12836112419190884 -3.1317838944800202E-015 -1.1653031826836784E-014 0.31643334904901160 -5.1605506848032215E-015 -0.20131975415088899 0.32753982328255815 5.1991841942766148E-015 -6.0323639652945602E-016 -0.27008825269042430 0.44476723720622124 4.2367033366018060E-014 -7.3105170852663409E-014 0.26101841806006432 -8.9883203240198467E-015 0.58717091612877492 -6.0480492197155481E-015 3.2525643794168876E-002 2.7991082738604283E-015
|
||||
1.3521850976689064E-015 -0.18466256889995827 1.9846474499337727E-016 0.22879948999705402 -6.3098984609992789E-002 4.0518890598323740E-015 4.7858027433631815E-002 7.1050320327051317E-015 3.4778287574693450E-015 2.9323359563661985E-002 2.8711214211531333E-002 -8.0029514407546426E-015 -4.8559035001277363E-015 -0.23755908374026249 -0.14411554822755993 -6.8340553946960492E-015 -6.6565750097021042E-003 2.8626771355731922E-015 0.39029949126836871 1.9772170670424271E-014 0.41953886587962402
|
||||
0.27619987423450193 -2.0671315508784560E-015 -0.15720962854009829 -5.7687934451952160E-015 4.8204993599814825E-015 0.12918337379501177 -1.6894881379104349E-014 0.24656533640616299 0.13371757291391098 8.2675137359680391E-015 4.9462786321701333E-015 0.33078920230570663 0.18157546424377485 1.1797018965191788E-014 -3.1227492526403556E-014 -0.31968096885782704 4.1009244694469868E-015 0.23971152271966928 -5.8648800491144989E-015 -3.9835615425617935E-002 1.7120949280346650E-015
|
||||
|
||||
-5.4942849316759179E-016 0.18466256889995902 2.4721847651666072E-015 0.22879948999703234 6.3098984610059777E-002 3.7292604321009268E-015 -4.7858027433644930E-002 4.4076478316676793E-017 3.9136279857457104E-016 -2.9323359563667002E-002 2.8711214211539625E-002 1.0181342422622770E-014 -4.5383955272069050E-014 0.23755908374287807 -0.14411554822324180 7.3914595075518503E-015 -6.6565750097008665E-003 -7.7882277040509833E-015 -0.39029949126836017 1.2587894983843231E-014 0.41953886587963340
|
||||
8.4892728392225350E-002 -3.0309105622577765E-016 -0.15011489940509987 3.7750927453104308E-015 -2.3499673801397225E-015 4.0283277366006896E-015 1.3482921001307809E-014 -0.36873318074403055 3.1897827305532520E-014 -3.6323376765899253E-015 2.4524035293563135E-015 0.26938118886555384 3.7424676929081332E-015 -1.6013226213937717E-014 1.3446709814227067E-015 0.20017840813014706 -4.6997732729572893E-015 5.2125044278960628E-016 5.2376563003015364E-015 -0.47080458384967178 1.9098998340039442E-014
|
||||
-7.3234006993912510E-018 -8.0323644362702187E-018 4.8330940549558640E-018 3.0908933781968786E-017 -2.7446495679375807E-018 -6.4668507746936209E-018 2.0817056745061671E-018 -3.6350261899945959E-018 -6.6938303636561742E-018 1.2754935226674713E-018 3.8786494623551925E-018 -9.8659444817641103E-018 -9.0895708721300153E-018 -1.0333231835196587E-017 -1.9468828086678228E-017 6.5275658388445589E-018 -8.9924866612350441E-019 -1.1999830944674341E-017 1.6977061306111029E-017 4.0505546941535783E-018 5.6676258433106414E-017
|
||||
8.4892728392225350E-002 -3.3749267281732388E-016 -0.15011489940509987 3.7189198230115358E-015 -2.3617223724416409E-015 3.9929249200542485E-015 1.3491836687472083E-014 -0.36873318074403055 3.1861181887752835E-014 -3.6268748966725102E-015 2.4453545940416730E-015 0.26938118886555384 3.6927067781625866E-015 -1.6057482159067584E-014 1.3800530161140557E-015 0.20017840813014706 -4.6981390067672658E-015 4.5555729038457299E-016 5.3103669396827313E-015 -0.47080458384967178 1.8995996693861257E-014
|
||||
5.4344896153577519E-016 -0.18466256889995908 -2.4682385603954334E-015 -0.22879948999703234 -6.3098984610059805E-002 -3.7134199474602042E-015 4.7858027433644944E-002 -4.7044464772387306E-017 -3.7496632975886221E-016 2.9323359563667009E-002 -2.8711214211539625E-002 -1.0189397932559756E-014 4.5406220082686631E-014 -0.23755908374287812 0.14411554822324180 -7.3861297723626558E-015 6.6565750097008665E-003 7.8176211668650959E-015 0.39029949126836028 -1.2584587719784594E-014 -0.41953886587963340
|
||||
|
||||
9 0.5000000000 0.5000000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 32 : spinor index, minimum and maximum band indices
|
||||
-1.1032306856691545E-015 2.2515901992833281E-015 7.8819785274697653E-016 2.7396672880247269E-015 -1.9188446629639455E-015 1.8387407926914710E-015 2.9669618259534647E-015 -1.0580005974212734E-015 6.7290158427416354E-015 -4.6594820528111312E-015 -3.6818602241842833E-015 -3.7173123222651723E-015 -7.1733810168066547E-014 0.70710677152601331 -2.2666049364571242E-014 2.6995974172774565E-014 -2.6463370361324381E-014 -6.1961139395344187E-016 3.7698948336416708E-015 4.2821654996877286E-015
|
||||
-3.9630274439511074E-015 -0.45700545847964669 -0.12921257012328810 3.3922074124254397E-016 -4.7662241383980976E-015 7.7359732259950462E-004 -0.24090065060345131 -0.15609427347960925 1.8262960639738590E-002 2.3218942099058569E-014 7.0332780379118474E-015 -0.10000981296443384 -0.40483686086349446 -3.8792579422431298E-014 -9.2902901376133081E-016 7.4134474910333063E-015 1.0114523654520673E-015 6.9471268296641700E-002 -0.11400154053105019 -2.4149331853974386E-015
|
||||
-0.14922202534915691 -2.7832982015081975E-015 1.8098495741846970E-015 -1.6948200442615505E-015 0.18231834612303538 1.3484067990953291E-015 -1.6349871975332876E-015 -5.6792182708160619E-015 -1.0618171748103248E-015 -3.8958170907622077E-015 -3.7732018735586323E-015 -3.8802061880701211E-015 1.9415214860228547E-014 -3.4609861558516503E-014 -9.5069591293685869E-014 0.85053837147330924 1.0502479100287378E-014 2.0317357953396781E-015 -1.1343640300016667E-015 0.47018860992609035
|
||||
3.9630274439511074E-015 0.45700545847964669 0.12921257012328810 -3.3922074124254397E-016 4.7662241383980976E-015 -7.7359732259950462E-004 0.24090065060345131 0.15609427347960925 -1.8262960639738590E-002 -2.3218942099058569E-014 -7.0332780379118474E-015 0.10000981296443384 0.40483686086349446 3.8792579422431298E-014 9.2902901376133081E-016 -7.4134474910333063E-015 -1.0114523654520673E-015 -6.9471268296641700E-002 0.11400154053105019 2.4149331853974386E-015
|
||||
-1.1037241665704930E-015 2.1301284025889899E-015 7.5385605084623023E-016 2.7396672880247269E-015 -1.9182417317172720E-015 1.8389463975020426E-015 2.9029358382891766E-015 -1.0994869529094656E-015 6.7338697279001201E-015 -4.6594820528111249E-015 -3.6818602241842817E-015 -3.7438926865569618E-015 -7.1841406722059948E-014 0.70710677152601331 -2.2666049364571242E-014 2.6998786924050361E-014 -2.6463370361324381E-014 -6.0114748961843427E-016 3.7395957821054171E-015 4.2837204249642213E-015
|
||||
|
||||
1.6153152949527250E-015 2.5066229874623003E-015 -2.7584203952873263E-015 -0.47224104708981979 -1.3923630998010892E-015 -1.8709267705551577E-015 -2.8835300674378387E-015 1.8965562249552292E-014 -5.1618328578349245E-019 6.8898379506386886E-002 7.8360642402674347E-015 6.3702180580196877E-015 -6.9004624160084266E-015 1.9064500219319450E-014 0.52176758297098969 5.8826219408176997E-014 -7.4635444078162119E-015 -5.1045743727277059E-015 -2.6002233235405549E-015 -1.1123632748529745E-015
|
||||
3.2823883518444388E-015 -0.12921257012328805 0.45700545847964669 -8.2687159767373475E-016 3.4247393572326691E-015 -0.24090065060345103 -7.7359732260084610E-004 -1.8262960639736793E-002 -0.15609427347961063 -3.8766950672116151E-015 1.2191015265713720E-015 -0.40483686086348913 0.10000981296443200 9.7381439834397737E-015 1.0127890370538967E-014 -3.2203770528752010E-015 -3.2821964176921719E-015 0.11400154053105893 6.9471268296648236E-002 -4.0173487922049332E-015
|
||||
2.1410686742681959E-030 2.4964264865954094E-016 7.0583332533917416E-017 2.1410217375098025E-018 2.6192191884932923E-030 -4.2258332154746857E-019 1.3159378157215292E-016 8.5267663982993376E-017 -9.9762787990251513E-018 -3.1236786619339866E-019 -3.8896423779196579E-030 5.4631108091017435E-017 2.2114516215450793E-016 2.3305305345726960E-018 -2.3655625531768988E-018 -4.1543920899357887E-030 -6.0589536400713378E-031 -3.7949199733866232E-017 6.2274193888445368E-017 1.3786801474817066E-030
|
||||
3.3732641867900543E-015 -0.12921257012328805 0.45700545847964669 -1.0187031586461735E-015 3.3137079468824398E-015 -0.24090065060345103 -7.7359732260084610E-004 -1.8262960639736793E-002 -0.15609427347961063 -3.8487074880491689E-015 1.2191015265713775E-015 -0.40483686086348913 0.10000981296443200 9.7354182766479196E-015 1.0339840370487049E-014 -3.7383527637668219E-015 -3.2821964176921813E-015 0.11400154053105893 6.9471268296648236E-002 -4.3036924630469065E-015
|
||||
-1.6141380152251606E-015 -2.5028405272166547E-015 2.7594898385525233E-015 0.47224104708981990 1.3909247083012317E-015 1.8709203677845468E-015 2.8855239104371974E-015 -1.8964270316659471E-014 3.6502771136778845E-019 -6.8898379506386914E-002 -7.8360642402674378E-015 -6.3693903148610610E-015 6.9038130966267352E-015 -1.9064500219319456E-014 -0.52176758297098991 -5.8832929688243965E-014 7.4635444078162151E-015 5.1039993854804638E-015 2.6011668709030653E-015 1.1086537452624024E-015
|
||||
|
||||
10 0.5000000000 0.5000000000 0.5000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 35 : spinor index, minimum and maximum band indices
|
||||
-1.0526488220074517E-015 3.2940056718834208E-015 -1.9918816876073601E-015 -7.2959796482944791E-016 5.4232054506364759E-015 3.1579464660223777E-015 -4.2209153745201059E-015 4.7575598720141283E-015 3.6197703364619391E-015 -6.5429348348307009E-015 1.2149295933294975E-014 9.5866017931573318E-015 1.2896056822128166E-014 -0.47891000798999694 0.52023570197629476 2.9257445199913171E-015 -6.8473773862936373E-015 -2.4832708117210178E-016 -7.0253988782507809E-015 4.9536415153292819E-015 3.8333834379162335E-015 9.8876631362838621E-016 -1.7046435939963845E-015
|
||||
-3.5546501706019248E-015 -0.15562078890234785 0.34165284528303919 1.9391611914195975E-002 3.3416374262961869E-015 6.2905326052786720E-016 -5.4584515728344103E-015 4.1770467828701956E-016 -4.1271219209236156E-016 -2.0502476639426784E-015 0.12356178808970386 -0.21572859905852212 -6.1406118681917400E-002 -7.1509220152461651E-017 5.2396011663722797E-016 4.6197138921305906E-015 -4.5348416268212044E-016 1.5403900113124578E-015 -5.9909834335986816E-016 -1.2261546094098778E-014 0.34052541165419242 0.39181084822858436 -0.15371769705630783
|
||||
3.8700324338509891E-016 1.6909301381280905E-015 3.7856388202884777E-015 1.6515919289791352E-017 -4.0815942069014941E-015 -5.7293008284513904E-015 -9.8569726090184180E-015 -3.5191494931818209E-015 -2.5593814495867820E-015 7.5543033108770965E-015 1.0942050346858049E-014 -8.5397981143979319E-015 5.3635240687298892E-014 -0.73572438536556595 -0.67728102845566451 -1.2177702058517724E-014 -8.8752743816315611E-015 -8.4598909003982124E-015 -4.1615748772010712E-015 1.2538905085677168E-015 -3.6530053139151202E-016 -3.2747679808424994E-016 2.4814166379747377E-016
|
||||
3.5546501706019248E-015 0.15562078890234785 -0.34165284528303919 -1.9391611914195975E-002 -3.3416374262961869E-015 -6.2905326052786720E-016 5.4584515728344103E-015 -4.1770467828701947E-016 4.1271219209236156E-016 2.0502476639426784E-015 -0.12356178808970386 0.21572859905852212 6.1406118681917400E-002 7.1509220152461675E-017 -5.2396011663722797E-016 -4.6197138921305906E-015 4.5348416268212044E-016 -1.5403900113124578E-015 5.9909834335986816E-016 1.2261546094098778E-014 -0.34052541165419242 -0.39181084822858436 0.15371769705630783
|
||||
-1.0526488220074509E-015 3.3287937560428370E-015 -2.0689981084519727E-015 -7.3896312547595421E-016 5.4232054506364759E-015 3.1579464660223785E-015 -4.2209153745201044E-015 4.7575598720141283E-015 3.6197703364619391E-015 -6.5429348348307025E-015 1.2124089398058415E-014 9.6371855343371106E-015 1.2909008748241166E-014 -0.47891000798999694 0.52023570197629476 2.9257445199913171E-015 -6.8473773862936373E-015 -2.4832708117210178E-016 -7.0253988782507809E-015 4.9536415153292850E-015 3.7508254425021409E-015 9.0454071293665716E-016 -1.6712332534920478E-015
|
||||
|
||||
-8.6536427374204004E-016 0.34096531716996126 0.15661886719378743 -2.3102254594279614E-002 3.7277230253502830E-016 3.4780987156170471E-015 -1.1981966867197478E-015 -4.7062503195047983E-015 -2.0236210709044686E-015 2.8423888068296341E-015 -9.1650608278014439E-002 1.5427612065289351E-002 -0.23861938338594477 -1.2050000193464606E-014 -6.4021859819016927E-015 -5.8578504684077113E-016 -2.9888350685398165E-015 -3.9607057144347444E-016 -6.6400066389052396E-016 -6.8430344108216833E-015 -1.9945092151698061E-002 -0.18248416937363099 -0.50931733564373116
|
||||
2.0802025811106768E-016 2.9074968440480933E-002 -8.0246489116199728E-003 0.37471426775777811 5.7912839858121167E-016 3.1951911645860118E-016 1.8122724886636252E-015 6.3238158465764417E-016 2.5761228764474608E-015 5.0590526772611695E-016 -0.20471860165993838 -0.13711387848596890 6.9764846449979573E-002 4.0370914360875321E-017 3.8622590166138650E-015 1.0259559130037880E-015 6.3903823291720452E-016 -3.9773473350836101E-015 -2.2299771669506413E-015 1.0367729664255576E-015 0.42041296896855751 -0.32601566572569374 0.10034514629332615
|
||||
6.1513262753073534E-031 7.4813696370395892E-017 -4.3163077324829333E-017 -6.7293258339224630E-018 -9.0608985202481688E-031 1.5570940052352569E-031 1.1200014632007033E-030 -9.9643780929828779E-031 -4.1275619130994069E-031 1.1617393047629266E-030 -3.5447219403719526E-017 4.2546796695126790E-017 -2.0396359333487672E-017 2.9041867404701371E-017 -3.1547923459357148E-017 -1.1227048172361555E-030 1.0052462822849359E-031 -3.2698830126116058E-031 4.4963451558920760E-031 1.0851933926748629E-030 -6.6570140247959076E-017 -9.7936784934708196E-017 -3.9284170473996771E-017
|
||||
2.0802025811106823E-016 2.9074968440480835E-002 -8.0246489116200317E-003 0.37471426775777811 5.7912839858121088E-016 3.1951911645859999E-016 1.8122724886636267E-015 6.3238158465764496E-016 2.5761228764474608E-015 5.0590526772611676E-016 -0.20471860165993838 -0.13711387848596890 6.9764846449979656E-002 1.6389892041469551E-016 3.8174308026926150E-015 1.0259559130037884E-015 6.3903823291720708E-016 -3.9773473350836101E-015 -2.2299771669506397E-015 1.0367729664255592E-015 0.42041296896855751 -0.32601566572569374 0.10034514629332632
|
||||
8.6536427374204221E-016 -0.34096531716996137 -0.15661886719378765 2.3102254594279614E-002 -3.7277230253503047E-016 -3.4780987156170495E-015 1.1981966867197505E-015 4.7062503195047999E-015 2.0236210709044694E-015 -2.8423888068296341E-015 9.1650608278014412E-002 -1.5427612065289247E-002 0.23861938338594488 1.2005384692243682E-014 6.3611145791413230E-015 5.8578504684076837E-016 2.9888350685398173E-015 3.9607057144347335E-016 6.6400066389052435E-016 6.8430344108216928E-015 1.9945092151697895E-002 0.18248416937363088 0.50931733564373138
|
||||
|
||||
141
test/python/elk/elk_equiv_convert/WANPROJ_L02_S02_A0001.OUT
Normal file
141
test/python/elk/elk_equiv_convert/WANPROJ_L02_S02_A0001.OUT
Normal file
@ -0,0 +1,141 @@
|
||||
10 5 5 : number of k-points, lmmax, reduced lmmax
|
||||
1 0.000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
8.5565793593818478E-015 -0.34513866234044061 -0.43224095005873753 -2.4551685022173640E-015 -2.7339443124972575E-015 -5.1979238915157063E-015 -1.8495584970838265E-015 -4.8635382590418879E-017 -1.4546178211705808E-015 -8.8620390294828350E-002 0.13973843173569966 -0.40824828496683840 5.2620925182457002E-015 1.1057534404193936E-014 4.9512788698479168E-015 -7.1312704513382382E-015 -4.7943247155425211E-015 5.5495240612940494E-015
|
||||
1.9618114296785973E-016 -3.0731149621694798E-015 2.3858766033084158E-015 -0.18240438682394022 0.39582659572432183 -9.5775970229583576E-002 9.3319309548721252E-002 -0.19632098255132163 -6.0220362762133266E-002 5.4982790861657765E-017 4.4776213010608366E-015 -7.0511437161335795E-015 0.13074311450245996 -0.14682908998195002 -0.45972540610106061 -9.2420554217892621E-016 -3.1091352779707231E-015 7.9241400529870331E-015
|
||||
0.57735026995519600 -0.18286622931496899 0.14601625728528983 1.3349872860232075E-015 -2.5152513447051271E-015 -9.5037466715361438E-015 -5.3221214619224496E-015 -1.6474679228295917E-015 7.3660773645609907E-015 0.66059952749428152 0.41894407449658494 -1.6164153349151895E-014 -3.7088403993570802E-016 -5.1706122469182354E-015 5.8118425367968829E-015 -1.6092259683291079E-015 9.8588147613124915E-015 -1.5834973520431147E-015
|
||||
-1.7026969591501666E-016 3.0180439859732525E-015 -2.4365231883623273E-015 0.18240438682394028 -0.39582659572432183 9.5775970229583493E-002 -9.3319309548721335E-002 0.19632098255132158 6.0220362762133141E-002 -2.2241308084724044E-016 -4.3776465866617484E-015 6.9985808206993474E-015 -0.13074311450246007 0.14682908998195002 0.45972540610106061 9.1319423456371040E-016 3.1162659812333915E-015 -7.9199695866767263E-015
|
||||
8.4985499730706577E-015 -0.34513866234044061 -0.43224095005873742 -2.2822584625165775E-015 -2.7604450106512771E-015 -5.2428069382934716E-015 -1.8759058233884460E-015 -5.4167565090350299E-017 -1.4647580662373008E-015 -8.8620390294828350E-002 0.13973843173569966 -0.40824828496683840 5.2637864469889859E-015 1.1054727192174028E-014 4.9562816888945549E-015 -7.1308630398180803E-015 -4.8052001230936885E-015 5.5204324385975757E-015
|
||||
|
||||
-1.7217623463182570E-018 1.0433179769932994E-014 -5.6724818826962357E-015 -0.10329937485005505 -0.11510710785736095 -0.27898642482013680 -2.3880140136959289E-002 0.17453059410963825 -0.60598266494208053 6.4027133253138385E-015 7.4644851703338996E-016 3.2903553187547923E-015 -1.6466931634699145E-015 -2.7874868230584390E-015 1.1274485908474775E-015 -3.7862853019152662E-015 1.1570292145098248E-015 -7.5360871068308029E-015
|
||||
-1.5918322526820449E-015 -8.2954409795879265E-016 -9.4574619687046506E-016 0.38074927694990246 0.12851471389168159 -0.19400269870340750 -0.20517204499048608 -9.1888673269985885E-002 -1.8379812155623360E-002 1.0144254877239348E-015 -6.3303835394697911E-015 1.0065555839418741E-014 0.47584504615782292 0.11865326601938832 9.7431448616487268E-002 -5.6665582328171712E-015 -7.4991274106539615E-015 -4.9847476623703480E-015
|
||||
3.0192439445586203E-017 5.2192292753803471E-017 1.0018774704768113E-016 -1.7699573611406537E-017 3.8762154851727048E-017 -1.7695327826920168E-017 -4.9562512465339937E-017 5.5331031235972503E-017 8.0026002219014896E-020 -3.6913391716450228E-017 2.8488149406661454E-018 -2.0553588113176485E-016 -4.1949269164359413E-017 -1.9743045041996636E-017 -3.0817821029626861E-017 -1.0862881484418211E-017 -1.4550777578604389E-017 3.6255040058804566E-017
|
||||
-1.4151402567636403E-015 -8.2942647814112904E-016 -1.0609235642131209E-015 0.38074927694990246 0.12851471389168143 -0.19400269870340739 -0.20517204499048608 -9.1888673269985829E-002 -1.8379812155623319E-002 8.9140347360913983E-016 -6.2768197527298857E-015 1.0090766814225510E-014 0.47584504615782303 0.11865326601938826 9.7431448616487101E-002 -5.6772367361274437E-015 -7.4882390507949128E-015 -4.9817110811732603E-015
|
||||
-1.3795972962561616E-016 -1.0517711701166906E-014 5.8893950321415514E-015 0.10329937485005516 0.11510710785736100 0.27898642482013680 2.3880140136959303E-002 -0.17453059410963831 0.60598266494208053 -6.3254215060173196E-015 -8.5819563296862777E-016 -3.4222937821792112E-015 1.7375920658336283E-015 2.7753016926688419E-015 -1.1927310072778039E-015 3.6617353165012665E-015 -1.2358556738020691E-015 7.4707990924958313E-015
|
||||
|
||||
2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
0.16094895389232988 0.18698260942012548 0.16921724659702916 4.6408320850461864E-002 0.27268854378033136 -1.6943549044710109E-014 0.27674544319220318 -0.19186826197031787 5.8119465085686623E-015 -0.25246382048258009 -1.2960269408343050E-002 -0.21448740784110032 -1.9873468119958351E-002 0.13643420482245919 -0.27883908119329848 -3.5929822280588672E-015 4.4211187105504549E-002 -0.10935404184145986
|
||||
-2.0348942824428820E-015 2.5582184482430011E-016 -6.1639238425611019E-015 0.30748174378066517 -5.2329706350011745E-002 -0.32716742895222883 -4.1584744097800386E-002 -5.9980677977684083E-002 0.13402042707265011 -9.4764011073514513E-016 -0.35948133613743211 2.1721438151106422E-002 -8.3689047755763078E-015 -6.3901792479790001E-016 -8.3671005350869014E-016 0.35355338614605014 -0.12331077157288992 -4.9853809720512579E-002
|
||||
-0.14759039757859274 0.39745393882738356 -0.12148316684277680 6.8877595500190492E-015 3.2539597116098852E-014 6.6412272149891608E-015 -2.1718373658579500E-015 4.3960216862652482E-015 7.4177783666524758E-015 0.21272170073421309 3.9513200859484243E-015 -1.8297059602180905E-014 -0.15810412079746208 -0.40247791546426892 -0.27065359865763045 8.8733644738059455E-016 2.8157354229424976E-015 -1.2450745207305399E-015
|
||||
2.6200844446654237E-015 4.7365613348586941E-015 -1.0103986950209552E-014 -0.30748174378069293 5.2329706349983560E-002 -0.32716742895220752 4.1584744097794876E-002 5.9980677977688815E-002 0.13402042707264500 -4.6892057323489843E-015 0.35948133613743033 -2.1721438151101259E-002 6.1049118707180651E-015 7.1709725936407818E-015 -4.9527402165912974E-015 0.35355338614605492 0.12331077157288720 4.9853809720512607E-002
|
||||
0.16094895389232927 0.18698260942012815 0.16921724659688239 -4.6408320850474492E-002 -0.27268854378041940 1.0223759766230904E-014 -0.27674544319220140 0.19186826197032064 -1.4721323876713796E-014 -0.25246382048258609 1.2960269408333377E-002 0.21448740784109599 -1.9873468119979757E-002 0.13643420482245275 -0.27883908119329859 -6.3996694570235957E-015 -4.4211187105502772E-002 0.10935404184145836
|
||||
|
||||
0.16094895389232913 0.18698260942012795 0.16921724659688239 -4.6408320850474472E-002 -0.27268854378041946 1.0243325410699819E-014 -0.27674544319220129 0.19186826197032089 -1.4406097195601413E-014 -0.25246382048258570 1.2960269408333461E-002 0.21448740784109593 -1.9873468119979577E-002 0.13643420482245283 -0.27883908119329870 -6.0956445143524049E-015 -4.4211187105502807E-002 0.10935404184145828
|
||||
-2.7296336735242853E-015 -4.8221909974580426E-015 1.0069254893312007E-014 0.30748174378069282 -5.2329706349983490E-002 0.32716742895220730 -4.1584744097794876E-002 -5.9980677977688746E-002 -0.13402042707264486 4.8014397062412547E-015 -0.35948133613743033 2.1721438151101391E-002 -6.0234484027189795E-015 -7.2284004166146732E-015 4.9680452920117578E-015 -0.35355338614605514 -0.12331077157288718 -4.9853809720512614E-002
|
||||
-0.14759039757859266 0.39745393882738339 -0.12148316684277669 6.7975940689822718E-015 3.2571865033636675E-014 6.7199107980388041E-015 -2.1843727623300667E-015 4.4771444641831716E-015 7.6798766082353737E-015 0.21272170073421298 3.8602936274940260E-015 -1.8264432030167035E-014 -0.15810412079746222 -0.40247791546426914 -0.27065359865763050 8.3948884354101800E-016 2.7937681322008126E-015 -1.3040987677754705E-015
|
||||
1.9255228395201833E-015 -2.9443036505573763E-016 6.0977079455405975E-015 -0.30748174378066540 5.2329706350011718E-002 0.32716742895222894 4.1584744097800122E-002 5.9980677977683666E-002 -0.13402042707264986 1.0202439408969189E-015 0.35948133613743199 -2.1721438151106477E-002 8.5084789756859082E-015 3.8039880666181068E-016 1.1421958197618503E-015 -0.35355338614605025 0.12331077157289007 4.9853809720512655E-002
|
||||
0.16094895389232969 0.18698260942012523 0.16921724659702933 4.6408320850461829E-002 0.27268854378033131 -1.7090099956558096E-014 0.27674544319220329 -0.19186826197031762 5.5422069608483966E-015 -0.25246382048257970 -1.2960269408342932E-002 -0.21448740784110021 -1.9873468119958135E-002 0.13643420482245938 -0.27883908119329859 -3.3046299559211492E-015 4.4211187105504514E-002 -0.10935404184145994
|
||||
|
||||
3 0.5000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 29 : spinor index, minimum and maximum band indices
|
||||
-3.5438347684505496E-016 2.4516261174005695E-015 -1.6005514047092739E-014 -0.10143741961217688 0.52999905465019015 -2.1909517981787685E-014 7.9958091260028034E-015 -1.8242238188269983E-014 -3.9300419368458066E-015 -1.8298513173343575E-015 -4.8694590834280469E-016 -0.32054168270598110 0.32567542692273577 1.7178604209815978E-013 -3.2464603068331421E-014 -7.8547150021750071E-015 4.4952066235420846E-015
|
||||
4.0886895531787211E-016 1.6523693131659889E-015 2.4744484342633196E-015 -8.2467661678333379E-015 1.7051730583400046E-014 0.50000000170075698 8.5646206233820106E-015 6.7153415848540750E-016 -6.2371636141843775E-016 2.9202253776275822E-015 2.7196001986831617E-016 9.5763724357282975E-016 -1.7490356773220968E-015 2.3809119465125512E-015 3.4662021731632890E-015 7.8416418994542761E-015 0.49999999503095938
|
||||
2.8692812420089305E-017 -1.1919849377295752E-017 -1.7132878623997106E-017 5.9660134565228783E-017 -4.7166627753445196E-017 1.1869750114100707E-017 1.9228817399322268E-017 -3.7845780264155624E-017 3.5239263034810972E-017 -4.9430395572176859E-018 3.1455491801002686E-017 3.7501266000045767E-017 7.3810027592028407E-017 1.3598491792346551E-016 8.3029202335910819E-018 -4.5130477038033002E-017 -3.0392884395675691E-017
|
||||
4.1619378981666470E-016 1.6487593972461474E-015 2.4340953760933757E-015 -8.2947942137946671E-015 1.7018625162966967E-014 0.50000000170075698 8.5221087053575632E-015 6.9595492403238193E-016 -6.6047833189454555E-016 3.0484288879781238E-015 2.5565946144636823E-016 9.1553385141681076E-016 -1.7132223796268842E-015 2.4287725302938824E-015 3.4409931132452568E-015 7.9365478264680823E-015 0.49999999503095938
|
||||
2.9657935021253214E-016 -2.4369249777144582E-015 1.6045589120269791E-014 0.10143741961217702 -0.52999905465019037 2.1973881553747743E-014 -8.0391985812257751E-015 1.8238707189392884E-014 3.8650643441802202E-015 1.7908084024171411E-015 5.2921849588317221E-016 0.32054168270598110 -0.32567542692273566 -1.7196657435770656E-013 3.2416983389598663E-014 7.8439176449374878E-015 -4.4788006080814934E-015
|
||||
|
||||
-2.5010729240918252E-017 -0.12892808834594024 -0.21637412591217950 -4.5037742271587410E-015 -6.9986357429745567E-015 -3.9215143647960863E-016 9.3110410312022261E-015 2.3324644351203668E-015 -1.1589508658828730E-014 3.4061283968294435E-014 0.43192567738472520 1.5895369604530899E-014 -3.3783600453185025E-014 -1.2689660530191551E-014 -0.44817287179852500 -0.22167786646966461 7.8855921380936261E-015
|
||||
7.1387919382472970E-017 3.2273232412363272E-016 -8.0137052301948540E-015 0.44881266380163920 8.5899018320614764E-002 4.4281584162410652E-015 1.0348003519433301E-014 2.3392622821220363E-015 4.2401107483276052E-016 6.2783960526753543E-015 -1.4537878459294440E-016 -0.38458734022986929 -0.37852494537128795 4.3774188845471270E-014 7.4307352300379803E-015 1.0242781569587249E-014 -8.2504202944687570E-016
|
||||
-4.0101201699158409E-016 4.0129385599467294E-003 -0.63268332560097640 -4.7961933469769743E-015 -1.8195463554115480E-014 4.8500670301271858E-015 -5.0341566487015716E-015 -1.3291201702332617E-018 5.6377429090966953E-015 -2.3654135108846727E-014 -0.31574627556760648 -9.6810214085459481E-015 2.7051122501579890E-015 1.4669468328941458E-014 0.31349983511447149 -0.63381216590402667 6.8497991693685637E-015
|
||||
-7.3660082185227127E-017 -3.6449333765297632E-016 7.9647972378861518E-015 -0.44881266380163920 -8.5899018320614709E-002 -4.4597690472795261E-015 -1.0290784259884128E-014 -2.3549237343765705E-015 -3.8529887575419316E-016 -5.7872605724301444E-015 2.8204574491631827E-016 0.38458734022986929 0.37852494537128784 -4.3766898325395546E-014 -7.3813168561452047E-015 -1.0227566026068021E-014 8.0176598650078474E-016
|
||||
2.6493291636625616E-017 -0.12892808834594024 -0.21637412591217955 -4.6382401914358461E-015 -6.9398039189416561E-015 -4.2576367991871140E-016 9.3316626308082576E-015 2.3219935854803057E-015 -1.1567285919843464E-014 3.4155550050896002E-014 0.43192567738472498 1.5841070585726715E-014 -3.3930126174833888E-014 -1.2329132347521525E-014 -0.44817287179852489 -0.22167786646966456 7.8989296587402333E-015
|
||||
|
||||
4 0.2500000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
0.23024404829943085 1.4771790941896584E-013 0.25332003905323941 1.2756772998575747E-014 -0.25549270053190587 -4.7540380787712472E-015 -1.1854024831261422E-015 -2.4423830834349464E-015 -0.40251579077775762 -5.4889441806887444E-016 1.5393546387968043E-015 5.5826446654733302E-015 -8.4792290461874836E-002 2.0860914526231346E-014 -2.6331079319467820E-014 0.38513819806026961 2.1417042444233369E-015 1.6139595484685478E-015
|
||||
3.5811023581405325E-016 -1.7004726433664179E-015 2.7803173077616945E-017 0.26976469528699354 2.1183668188355369E-014 -0.36602485974769683 0.10876246601805174 -2.9102032735324198E-015 -1.1936820614093540E-015 0.12266850255344465 -0.38065597990175826 -3.6203924790727413E-015 -1.5426632005935696E-014 5.8220660793602987E-017 0.31777073893087937 1.8806229755863732E-014 1.3924704773793436E-015 0.14317387803056680
|
||||
4.8355416892853498E-017 -8.6844594016088905E-017 1.6913553890773869E-017 3.2400403300228164E-017 4.1199682554449168E-017 6.0372844080492599E-017 2.5593889214236492E-017 -1.2967057982926633E-016 7.8062556418956319E-017 2.2350897768578980E-017 -1.7776091473942734E-017 1.1904539853890839E-016 -1.6263032587282567E-017 -1.0741055397542332E-016 -3.4971626133726144E-017 -1.0137290312739466E-017 5.8113236445223038E-017 9.4176587477068708E-018
|
||||
3.5840831145558400E-016 -1.6508393939470998E-015 -1.1473509376968628E-016 0.26976469528699309 2.1224814665433858E-014 -0.36602485974769650 0.10876246601805127 -2.8973671119328990E-015 -1.1500705302780434E-015 0.12266850255344479 -0.38065597990175837 -3.6174059603072815E-015 -1.5440692719834210E-014 8.9207988155023471E-017 0.31777073893087915 1.8754111690901623E-014 1.3372201629862937E-015 0.14317387803056686
|
||||
-0.23024404829943096 -1.4779311746105414E-013 -0.25332003905323941 -1.2733572088816225E-014 0.25549270053190598 4.7318011479804213E-015 1.2208845170516099E-015 2.3132797777502066E-015 0.40251579077775762 7.1499312572850076E-016 -1.5304396009247737E-015 -5.4214955273799084E-015 8.4792290461874920E-002 -2.0962183764861353E-014 2.6320571506747929E-014 -0.38513819806026961 -2.2803139692915136E-015 -1.5972608754936667E-015
|
||||
|
||||
-2.0201039899771831E-013 0.31258526904987538 -1.5403887959542754E-015 -1.6297267787834504E-015 -4.6380554429828909E-015 9.4509678450945069E-016 -2.2074373968539397E-016 0.27584328142870435 -6.3337846129279773E-015 -3.5305821641045974E-015 -2.7192131964579274E-015 -0.25753118755689902 -1.2651316627965756E-013 -0.49670077957455899 2.8233317719295555E-015 -1.9528871110168841E-015 -0.11474739569328625 -8.9809873862614999E-016
|
||||
1.4042405837265140E-015 -1.0857097254938379E-015 2.4364467829775975E-015 -0.26976469528699809 -7.4734757792023552E-015 -0.36602485974768328 -0.10876246601808090 1.7415118974186695E-015 1.0693759877004903E-015 0.12266850255348638 0.38065597990174260 4.0227840707469238E-015 -4.1285025377006900E-015 -3.1169103612786658E-015 0.31777073893088364 1.7893666469505149E-014 2.1691034956114917E-015 -0.14317387803056539
|
||||
-0.30296900204847488 -1.9569242060146763E-013 0.54947484655162027 9.1241122086733851E-016 4.8358551929136531E-002 -1.8424886246724479E-015 -5.0174093200105397E-015 2.9247437804968968E-015 -2.9447527506052344E-003 -5.5956236322097557E-015 -1.2820078976641870E-014 -3.3090934506430081E-014 0.77688465709741716 -1.8210841092481528E-013 2.0675053835761959E-014 1.9752906043361156E-002 2.9039270987851751E-015 -2.6741650176308451E-015
|
||||
-1.4343098722966664E-015 1.1059095304268764E-015 -2.4225254552089562E-015 0.26976469528699765 7.4943677785332022E-015 0.36602485974768317 0.10876246601808071 -1.7247736308398982E-015 -1.0889280432935908E-015 -0.12266850255348608 -0.38065597990174271 -3.9650048903836746E-015 4.0758932770760770E-015 3.0756221244743951E-015 -0.31777073893088364 -1.7920150561981851E-014 -2.2009820180509173E-015 0.14317387803056544
|
||||
-2.0209843405902667E-013 0.31258526904987538 -1.4936922169787848E-015 -1.4922553055291357E-015 -4.4770672605164306E-015 1.0196740344391780E-015 -1.7774166180011822E-016 0.27584328142870423 -6.5078544104786163E-015 -3.5143572338089710E-015 -2.7355714269761922E-015 -0.25753118755689913 -1.2661517729376726E-013 -0.49670077957455899 2.7857311476692858E-015 -1.8923061193416815E-015 -0.11474739569328622 -8.9325013714816157E-016
|
||||
|
||||
5 0.5000000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
-8.2604921621368593E-002 7.4920230085583531E-002 0.27400349382127842 0.11734746551323394 5.8169454114750776E-015 1.5976834198181288E-016 -8.6426252114717800E-002 -5.5241723482317116E-002 6.7196128639219662E-015 7.1401511053909268E-015 0.23360821727266964 -0.36051592593412712 -3.4320459756733878E-013 -0.23841681227691267 -0.18146735842813705 0.28024502301811899 -5.5532073413368438E-016 -0.17870868483503413 5.8329394147573925E-002
|
||||
2.0577130201564769E-016 -8.5896693315530635E-016 2.2001027312397256E-015 -1.0160527754151755E-014 0.21874551441551104 -0.28572349138722197 9.9963239812790693E-015 3.6628487730104149E-015 0.28602602531052934 0.38918322511782610 -4.6289741480135299E-015 -4.1996374397082313E-015 0.22513732381306664 -3.0685078361197309E-013 8.3555749597487684E-015 3.5901169061894372E-015 0.29419585650459512 1.1687351936372394E-015 1.2954016181825944E-015
|
||||
8.5315865951832320E-016 -1.6763755619238235E-002 -8.0356333284126827E-015 0.42448540707873728 1.7924772019365093E-014 6.8688458637689450E-015 1.9831219658407638E-002 -1.1662063255008751E-014 -2.9807658203985298E-015 -4.7479978392867366E-017 -2.0317648445271288E-014 0.23893880477564208 3.1138759502617406E-013 0.20704378488035055 -0.45908221461180515 5.1633578941829292E-014 4.0516417924806254E-015 1.2675800089372121E-015 9.1774067342017304E-002
|
||||
-8.6124937819955205E-016 -5.0647710891209438E-016 1.1619780103360204E-015 1.4527090305013365E-014 -0.21874551441548884 -0.28572349138723663 2.2562734912972802E-016 3.9470428093527813E-015 0.28602602531052790 -0.38918322511783321 1.1244051526878709E-015 9.9841187434849513E-015 -0.22513732381306986 3.1001997730764111E-013 -6.4658091379266292E-015 -4.7596653522896920E-016 0.29419585650458591 1.3747547559286534E-015 -1.0523235167609697E-015
|
||||
8.2604921621367400E-002 7.4920230085585168E-002 -0.27400349382128242 0.11734746551322492 1.0078042983946749E-014 1.7311264039249526E-015 -8.6426252114705865E-002 5.5241723482345718E-002 4.8404374486057040E-015 4.4135755176407460E-015 -0.23360821727260747 -0.36051592593416509 -3.4006148041695159E-013 -0.23841681227690173 -0.18146735842819595 -0.28024502301809412 3.6499396424190447E-015 0.17870868483503219 5.8329394147564086E-002
|
||||
|
||||
-8.2604921621367414E-002 -7.4920230085585210E-002 0.27400349382128253 -0.11734746551322495 -1.0191668887152606E-014 -1.7280604534941831E-015 8.6426252114705809E-002 -5.5241723482345670E-002 -4.8291825500077676E-015 -4.3159891622250030E-015 0.23360821727260747 0.36051592593416504 3.4020349381826174E-013 0.23841681227690179 0.18146735842819597 0.28024502301809406 -3.4555310720241735E-015 -0.17870868483503222 -5.8329394147564023E-002
|
||||
-7.9835114085138862E-016 -4.9826950817616256E-016 1.1152603290869214E-015 1.4579947676473012E-014 -0.21874551441548859 -0.28572349138723668 2.3237484696925969E-016 3.8036086860557236E-015 0.28602602531052801 -0.38918322511783338 1.1098140447861089E-015 9.9656852408076970E-015 -0.22513732381306989 3.1006638072186905E-013 -6.5149441129178050E-015 -7.3107250484584120E-016 0.29419585650458557 1.4081301771044139E-015 -1.0578255145984865E-015
|
||||
-8.7753663462078921E-016 1.6763755619238277E-002 8.0511920342571425E-015 -0.42448540707873716 -1.7947575924817933E-014 -6.8775383696193324E-015 -1.9831219658407662E-002 1.1727395124646469E-014 2.9642561747848028E-015 -2.6015085411420198E-017 2.0353802803318886E-014 -0.23893880477564208 -3.1149466345795253E-013 -0.20704378488035055 0.45908221461180515 -5.1624030466950517E-014 -4.0065508424010775E-015 -1.2624837304612770E-015 -9.1774067342017290E-002
|
||||
2.0896342076903991E-016 -8.6631244000050322E-016 2.2746098482713953E-015 -1.0241524956772168E-014 0.21874551441551079 -0.28572349138722181 1.0032074682208484E-014 3.9578179396167592E-015 0.28602602531052923 0.38918322511782627 -4.7278882426926417E-015 -4.1845518505701423E-015 0.22513732381306639 -3.0684253409989437E-013 8.4623554011690711E-015 3.5982554794738963E-015 0.29419585650459523 1.0451666151398106E-015 1.2770982262105099E-015
|
||||
8.2604921621368607E-002 -7.4920230085583489E-002 -0.27400349382127853 -0.11734746551323399 -5.8349427672749538E-015 -1.5174658778754539E-016 8.6426252114717800E-002 5.5241723482316915E-002 -6.7224995017033605E-015 -7.0537743368860089E-015 -0.23360821727266948 0.36051592593412718 3.4276708121477701E-013 0.23841681227691261 0.18146735842813708 -0.28024502301811893 4.6428406097050104E-016 0.17870868483503410 -5.8329394147573932E-002
|
||||
|
||||
6 0.5000000000 0.5000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
5.3822180008379613E-016 5.6262302119953234E-016 1.5790855439603247E-015 1.4142907387135280E-016 -4.0200859227432204E-016 -1.0866838399983111E-015 -2.4747006197531201E-015 -7.3641990841030334E-016 -1.0219909255430664E-014 2.0755580863525463E-015 -0.70710678658697779 4.5331556625462800E-014 -2.6446263159854475E-014 7.2428837615361843E-015 2.3196061678110186E-014 -1.7615739259676307E-014 4.3417115091621538E-015 -3.7736077054250501E-016 2.8811706819577336E-015
|
||||
-3.3313440091039424E-016 4.4079417997586968E-016 1.3727376780597464E-016 -1.7374568609123598E-016 -2.9893902711264624E-015 -5.3134582079864938E-015 -3.7320717511870002E-015 -2.1559701128757938E-015 0.69950425964292784 0.10341075125246887 -9.8728449414647542E-015 1.3499137238770362E-015 -4.2981676389226627E-015 8.8492932774465070E-015 3.5461617325173266E-015 -7.3654430436778158E-016 3.4870046057546382E-016 7.9737268672531974E-017 -5.4237924273855478E-016
|
||||
-2.9222904034760248E-015 1.8856562164192360E-015 1.8260796741373482E-015 -0.43888446999089697 -1.1068526003381410E-014 -3.2470120938235850E-015 -8.6078226582515062E-016 7.9477390129082969E-015 9.4334982202009894E-015 1.2494984346932313E-014 -9.1580762195068702E-015 7.9328954081834664E-015 -1.7401960964972120E-013 -0.89854348426887487 3.5116074688306687E-015 -1.0564352973168908E-014 6.9966083789884565E-015 4.1868388464018321E-015 -1.2790332754612805E-015
|
||||
3.3736578356282891E-016 -4.5652190074808993E-016 -1.1667095151744715E-016 1.9702522058075727E-016 2.9913991904815280E-015 5.3032533164464614E-015 3.6507361433211696E-015 2.0323923236532013E-015 -0.69950425964292784 -0.10341075125246876 9.8492808087631959E-015 -1.4495834150461402E-015 4.0578319043411761E-015 -8.8099655863613829E-015 -3.6163317330629116E-015 8.8169994107594033E-016 -3.7187491089340506E-016 -1.9536592298705127E-017 5.7553340100278961E-016
|
||||
5.0420716827577003E-016 5.2394287266765628E-016 1.5482690601918484E-015 1.3831485888086853E-016 -5.3454990746522711E-016 -1.1018117366804551E-015 -2.4733865082002781E-015 -8.0009955757910500E-016 -1.0222580488084812E-014 2.0652975367603643E-015 -0.70710678658697779 4.5391596303115031E-014 -2.6386446635786916E-014 7.2090178787694639E-015 2.3083643793022779E-014 -1.7443676654639359E-014 4.2459140005727790E-015 -3.9851420434388838E-016 2.8493566668169250E-015
|
||||
|
||||
-0.31815822881718270 -1.7322110043053459E-015 -3.0613971852145853E-015 2.8929313514627193E-015 -1.8821990816783421E-015 1.8872460900036630E-015 1.9377106707407640E-015 2.8286689729178531E-016 -1.0600041628108951E-015 2.9704954101906678E-015 3.4933071465808395E-015 -5.7057530355379348E-016 -3.9457872542640861E-015 4.8702172438871959E-015 -1.3401792908164126E-015 -1.5688452732776465E-014 0.63148660270419055 -9.2614970547259387E-016 3.1961202188372753E-015
|
||||
8.5570035408075618E-016 1.5870726755748426E-015 1.4416789897316622E-015 -3.2168332387394945E-016 -5.6711105466444003E-016 6.7495816690773586E-015 -3.7468935005089957E-015 3.7682396270905634E-015 -0.10341075125246843 0.69950425964292762 3.4504406396399355E-015 -6.3851269860742852E-015 1.2054148808284595E-015 8.7745601805718290E-015 -1.3255741221054218E-015 -3.9430926731622360E-015 -3.0556069024947384E-015 -4.0450182145168652E-016 -9.3767139144770479E-017
|
||||
6.8839917923665248E-018 -3.2913314258711989E-017 2.9135614909324351E-017 -1.8266414101047267E-018 -1.6804052812044514E-017 1.4812735268452578E-017 4.4493451585047713E-017 -6.6877849776086658E-018 1.6783263300376111E-017 -3.4135444528715346E-017 -6.6555898287239706E-018 2.7468038361639490E-018 6.3960836538967816E-017 5.2663015586932581E-017 4.0635301987871495E-017 1.2264797273525871E-016 -1.3663479980277504E-017 7.1391699767473044E-017 7.9879356196433308E-017
|
||||
8.6663198993966701E-016 1.5660676892489847E-015 1.4461199834679638E-015 -3.2899720738118185E-016 -4.7343299828980264E-016 6.7228169672592365E-015 -3.7232734310604180E-015 3.7777990309186831E-015 -0.10341075125246843 0.69950425964292762 3.5637619801797339E-015 -6.3947307775693897E-015 1.1175330994544678E-015 8.7448102915150225E-015 -1.3066981965474957E-015 -4.1187365872730760E-015 -3.0257006580204823E-015 -3.9516523401574371E-016 -5.6279479617787728E-017
|
||||
0.31815822881718270 1.7165597065570460E-015 3.0987911752520101E-015 -2.8888924414876038E-015 1.9226726440937748E-015 -1.8141328444752750E-015 -1.9304145795114199E-015 -2.1861574599977790E-016 9.4738804278022761E-016 -2.9445274296348953E-015 -3.4091622872798107E-015 6.0306419094014492E-016 4.0095418683270616E-015 -4.8690654870161266E-015 1.3996119756663971E-015 1.5851445690301727E-014 -0.63148660270419055 9.3333271805052160E-016 -3.2042365953065158E-015
|
||||
|
||||
7 0.2500000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
-4.9468156272580659E-002 0.25775363973672094 -5.9281184519767001E-002 -4.1633360707455526E-002 0.19112896773482824 -0.19085881620843795 0.14000967959490004 -0.16786220996281936 7.1464987203065808E-002 0.13492736488147142 -5.8985299420897308E-014 -0.13220807023662051 0.45111469720358455 -3.1199189382485359E-003 -0.11796611364749554 -5.1476511606491699E-015 -0.18186429698447318 0.10189991127764259 -5.8741164209653252E-002
|
||||
-3.0852685414845579E-002 -0.11769139988839775 -0.13352552475042262 5.5376264754202299E-002 -7.3122977081970020E-002 -0.27611174273631128 -0.23544637183079561 -0.25134145893719284 4.0790567500407347E-002 0.26712004662524863 -0.16757664651293602 0.13826375073364336 -0.13192089143003918 -5.0412257506105375E-002 0.10909685478180786 -0.23505616603485996 -3.2680804430645148E-003 0.23524855443864745 -3.7982472077448280E-002
|
||||
5.6272755292967114E-018 -4.5976585981739161E-017 9.3493030962090003E-017 -2.1497323256159002E-017 7.8565515907783721E-018 1.7242295198394947E-017 2.7720397796008249E-017 -7.0976335219136528E-018 6.7256032459700881E-018 5.7766344109286310E-017 2.2773638722426531E-017 -1.3258286052292848E-016 -7.5130146062985492E-018 -1.2124705523618001E-016 -3.7023831038365003E-017 5.7101291956490904E-017 5.8352895452820727E-017 -8.0542531297638890E-017 -3.9543746223650025E-018
|
||||
-3.0852685414845572E-002 -0.11769139988839777 -0.13352552475042267 5.5376264754202285E-002 -7.3122977081970048E-002 -0.27611174273631117 -0.23544637183079567 -0.25134145893719284 4.0790567500407486E-002 0.26712004662524852 -0.16757664651293602 0.13826375073364314 -0.13192089143003913 -5.0412257506105569E-002 0.10909685478180786 -0.23505616603486001 -3.2680804430644645E-003 0.23524855443864745 -3.7982472077448294E-002
|
||||
4.9468156272580631E-002 -0.25775363973672094 5.9281184519767029E-002 4.1633360707455595E-002 -0.19112896773482829 0.19085881620843800 -0.14000967959490004 0.16786220996281936 -7.1464987203065891E-002 -0.13492736488147142 5.8976482980854712E-014 0.13220807023662046 -0.45111469720358455 3.1199189382485897E-003 0.11796611364749574 5.1548539647297566E-015 0.18186429698447318 -0.10189991127764270 5.8741164209653252E-002
|
||||
|
||||
1.1211359015201581E-015 -4.6990120408927257E-015 0.18297922672757302 -0.26054166943525675 1.2958397465060037E-014 -3.1136539450244066E-002 -4.2444801512975174E-002 -5.2717722875252215E-015 -0.32953291271369428 0.17453883732748490 -0.33241962352202969 -3.3312311650758923E-002 -9.7628307518898890E-003 -0.18769730072916094 4.9641405069179136E-003 0.23698916159359248 4.6103235141278737E-015 -0.11571407388282867 -0.20073238283379399
|
||||
3.0852685414845905E-002 0.11769139988839453 -6.7739562174652344E-003 0.14439428650457894 7.3122977081961721E-002 -0.14167151212481155 -0.33406866230975213 0.25134145893721149 -0.19805451181768560 -0.18382437285284481 -0.16757664651298179 4.5183448802140959E-002 0.18568371580987034 -5.6108445860648212E-002 -0.10627963931651065 -0.23505616603486212 3.2680804430717642E-003 -0.15076488556461196 0.18453861338829755
|
||||
4.6608188786535797E-002 -0.18741293937281150 -0.11651103095150291 -8.1826060280284080E-002 0.46952117399101601 -8.3073075100365712E-002 6.0940515396802800E-002 -5.8056959116287207E-002 -5.7426757695080377E-002 -0.10842289899905544 3.4494542638929815E-014 7.4198996190312422E-002 -0.25317862698770210 -1.8887102516054688E-002 -0.71413332396941609 -3.1874459668901345E-015 0.26873155853655795 0.17495326984669535 -0.10085346124668834
|
||||
-3.0852685414845898E-002 -0.11769139988839455 6.7739562174652847E-003 -0.14439428650457894 -7.3122977081961776E-002 0.14167151212481149 0.33406866230975213 -0.25134145893721149 0.19805451181768555 0.18382437285284481 0.16757664651298185 -4.5183448802141056E-002 -0.18568371580987034 5.6108445860648379E-002 0.10627963931651078 0.23505616603486212 -3.2680804430717347E-003 0.15076488556461184 -0.18453861338829755
|
||||
1.1157858640792162E-015 -4.7390222561601145E-015 0.18297922672757314 -0.26054166943525675 1.2942761576263856E-014 -3.1136539450244066E-002 -4.2444801512975160E-002 -5.2711532455896576E-015 -0.32953291271369428 0.17453883732748490 -0.33241962352202981 -3.3312311650758868E-002 -9.7628307518898266E-003 -0.18769730072916110 4.9641405069179015E-003 0.23698916159359260 4.5946789328406567E-015 -0.11571407388282873 -0.20073238283379399
|
||||
|
||||
8 0.5000000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 33 : spinor index, minimum and maximum band indices
|
||||
-0.10263017965771191 7.3256636902479730E-002 0.18943600254500920 4.3998828314179658E-002 -0.14569727625676648 0.18056161919013089 -7.3643100911542280E-003 8.0640669591410044E-002 -0.10847098235100065 0.22581265076339399 0.29092524359488786 -0.14426732642784534 -0.26321029430299242 0.19321759568057939 2.6663874270140223E-002 -0.18034648649761656 -0.19407289437118377 -0.10654524551489188 -0.10013562271743365 -0.13689490533658641 -7.1662881810571509E-003
|
||||
-5.1329381817543020E-002 6.3318126414332709E-002 -0.17148618721304440 0.15432597868880932 0.12517811983329707 0.10094865742761869 -0.28300068125114852 0.24289196867966067 -0.21780104862463903 0.13365774017774604 -0.17610607817896046 -1.2906268806475482E-003 0.21678824741331754 -7.4653932483593338E-002 -5.1232099905198170E-002 -0.13582016730310642 -0.23169558538588153 -0.14274077632186100 4.2358769228433089E-002 0.12454914317883731 -0.11773940714180949
|
||||
4.9754965840361584E-016 5.4034256927834581E-003 -7.7160455592591407E-016 2.6313605627105441E-002 -0.34786981354536328 -1.6106334561770545E-014 -0.19100240164340626 1.1073983880364529E-014 6.4584891733027160E-015 -0.13794094168281401 -8.3342932363409880E-002 6.8945139196394931E-015 3.6690109529463598E-015 -0.20330542458264583 0.48631474983491763 -4.4741449978817788E-015 -5.4152201287114392E-002 -3.6225075094554937E-016 -0.17920568355643382 -3.4683851890520965E-015 5.4102276080620161E-002
|
||||
5.1329381817542701E-002 6.3318126414330517E-002 0.17148618721304762 0.15432597868881737 0.12517811983331023 -0.10094865742759640 -0.28300068125121014 -0.24289196867957080 0.21780104862463598 0.13365774017778101 -0.17610607817895552 1.2906268806316620E-003 -0.21678824741331576 -7.4653932483594893E-002 -5.1232099905197892E-002 0.13582016730311208 -0.23169558538588109 0.14274077632186150 4.2358769228436739E-002 -0.12454914317882915 -0.11773940714181584
|
||||
0.10263017965771136 7.3256636902482256E-002 -0.18943600254500875 4.3998828314191787E-002 -0.14569727625674650 -0.18056161919013911 -7.3643100911771663E-003 -8.0640669591378875E-002 0.10847098235098478 0.22581265076341719 0.29092524359489508 0.14426732642784934 0.26321029430297754 0.19321759568058683 2.6663874270139814E-002 0.18034648649761223 -0.19407289437118522 0.10654524551489254 -0.10013562271743445 0.13689490533658602 -7.1662881810500576E-003
|
||||
|
||||
-0.10263017965771135 -7.3256636902482214E-002 0.18943600254500859 -4.3998828314191711E-002 0.14569727625674639 0.18056161919013911 7.3643100911771489E-003 8.0640669591378861E-002 -0.10847098235098486 -0.22581265076341692 -0.29092524359489524 -0.14426732642784945 -0.26321029430297743 -0.19321759568058672 -2.6663874270139821E-002 -0.18034648649761245 0.19407289437118527 -0.10654524551489242 0.10013562271743437 -0.13689490533658585 7.1662881810500619E-003
|
||||
5.1329381817542742E-002 6.3318126414330517E-002 0.17148618721304734 0.15432597868881737 0.12517811983331009 -0.10094865742759665 -0.28300068125121020 -0.24289196867957080 0.21780104862463609 0.13365774017778104 -0.17610607817895554 1.2906268806317899E-003 -0.21678824741331584 -7.4653932483594809E-002 -5.1232099905197843E-002 0.13582016730311203 -0.23169558538588125 0.14274077632186169 4.2358769228436739E-002 -0.12454914317882905 -0.11773940714181585
|
||||
-5.3245267476254066E-016 -5.4034256927834720E-003 7.8854316037757764E-016 -2.6313605627105437E-002 0.34786981354536323 1.6054131684351261E-014 0.19100240164340640 -1.1112734902733797E-014 -6.6761900762858702E-015 0.13794094168281387 8.3342932363410005E-002 -6.9295140247090879E-015 -3.7277770633221202E-015 0.20330542458264586 -0.48631474983491763 4.3785708967347102E-015 5.4152201287114440E-002 4.9197958620181957E-016 0.17920568355643382 3.3798446141379167E-015 -5.4102276080620161E-002
|
||||
-5.1329381817543047E-002 6.3318126414332654E-002 -0.17148618721304429 0.15432597868880948 0.12517811983329699 0.10094865742761883 -0.28300068125114847 0.24289196867966073 -0.21780104862463898 0.13365774017774606 -0.17610607817896054 -1.2906268806478400E-003 0.21678824741331768 -7.4653932483593338E-002 -5.1232099905198093E-002 -0.13582016730310648 -0.23169558538588164 -0.14274077632186113 4.2358769228432951E-002 0.12454914317883738 -0.11773940714180947
|
||||
0.10263017965771193 -7.3256636902479660E-002 -0.18943600254500914 -4.3998828314179596E-002 0.14569727625676632 -0.18056161919013106 7.3643100911542853E-003 -8.0640669591410086E-002 0.10847098235100085 -0.22581265076339399 -0.29092524359488814 0.14426732642784534 0.26321029430299242 -0.19321759568057922 -2.6663874270140334E-002 0.18034648649761656 0.19407289437118383 0.10654524551489192 0.10013562271743362 0.13689490533658630 7.1662881810572159E-003
|
||||
|
||||
9 0.5000000000 0.5000000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 32 : spinor index, minimum and maximum band indices
|
||||
3.9924764297051407E-016 -3.6044374476884864E-015 1.3591530016703111E-015 -5.5359435551342215E-015 1.4024136790353826E-015 -1.1992757642308143E-015 5.2781244931075474E-017 2.2586963492057000E-014 1.9659960771155900E-014 -1.0587288505075422E-014 0.57705203083130618 1.5399204041970225E-015 4.1732220207707463E-015 -1.6927680071723582E-014 1.1660236725194603E-014 -7.8627554341119154E-015 0.40866973623161296 3.3210999625655582E-016 1.3589757439936076E-015 -3.0481428621228662E-016
|
||||
-6.3363358335275445E-016 3.9948909284874830E-002 0.23944427278636796 -1.5657003995309702E-015 -9.9420237990244125E-015 0.13139082402511107 0.26565690474123999 0.48442522801433457 -0.14416740548383156 -6.1943921134174985E-014 -1.6489312651625580E-014 3.6785201167212692E-002 0.28296407639788673 1.9499970447435836E-014 5.0334151730272251E-015 1.9836529580978667E-015 2.2772693214522249E-016 0.11237107890084555 6.1092334465971627E-002 1.7829721236646055E-015
|
||||
-5.2080440539026944E-017 2.8937087560137273E-015 6.1156355250204549E-016 -0.15669645630880408 -1.5951908359535467E-015 -1.2265931908917782E-014 5.2904631124413705E-015 -7.4480442660279403E-014 7.2371751550285871E-014 -0.71152666291971578 -2.3659893488847681E-014 3.2149054185206940E-014 -9.2647247372299934E-015 2.6020752318688849E-014 0.68496424520746224 3.7856860708761963E-014 -7.3942588163511497E-015 3.4785640527116951E-015 -4.6306526210176487E-015 -1.5605943994467900E-016
|
||||
6.4216422823835171E-016 -3.9948909284874760E-002 -0.23944427278636796 1.5570720527182698E-015 9.9917422485799357E-015 -0.13139082402511112 -0.26565690474123987 -0.48442522801433457 0.14416740548383156 6.1955186278773451E-014 1.6559373561394889E-014 -3.6785201167212692E-002 -0.28296407639788673 -1.9519628178951710E-014 -5.0208727512410361E-015 -1.9832808261435166E-015 -3.1276652173092751E-016 -0.11237107890084552 -6.1092334465971738E-002 -1.7111766036372755E-015
|
||||
4.6563924791290414E-016 -3.5996609629349132E-015 1.2723754737498842E-015 -5.5495378534740742E-015 1.3438418705180777E-015 -1.1406025380556541E-015 1.0196403363303901E-016 2.2496151344912919E-014 1.9674673174192385E-014 -1.0660938333981096E-014 0.57705203083130641 1.4797116725345987E-015 3.8498594918650185E-015 -1.6570422705636353E-014 1.1715894717535162E-014 -7.9596595780463052E-015 0.40866973623161296 2.9061406868142832E-016 1.3572673098122022E-015 -3.6185280131290810E-016
|
||||
|
||||
0.30688825902245409 -3.6342409584128609E-016 -6.8722902265121665E-016 -1.1445735059448845E-015 8.9215687824661188E-002 -1.7177304631197050E-015 1.8309415285895040E-016 2.6025907981642235E-017 4.4545639019288821E-015 -6.8834421474000321E-015 6.2584948632343378E-016 -1.6291678319764531E-015 3.2024943789491865E-015 -8.2704462346437552E-015 -4.0063632450806162E-014 0.60165716062168828 1.0267683616482317E-014 1.6106153384333920E-015 -3.2348737443194952E-015 0.18939065845974881
|
||||
1.1620489996155670E-015 -0.23944427278636940 3.9948909284876426E-002 -1.2935550811581823E-015 -1.0279827429919353E-015 0.26565690474123782 -0.13139082402511174 -0.14416740548383261 -0.48442522801433763 -3.5026909627858993E-014 1.8774974993042738E-014 -0.28296407639788351 3.6785201167215183E-002 1.9205271735329682E-014 1.8430805425237727E-014 2.4351071112850725E-015 4.1915943056738962E-015 6.1092334465964258E-002 -0.11237107890084386 -8.5845922846748524E-016
|
||||
5.6761435172107346E-017 -2.2963252603843863E-017 -6.0103636396881492E-017 1.0382428946483999E-016 -1.4944835399904592E-016 6.0424410891626828E-019 -2.9843199033470423E-017 -6.9948850657544061E-018 7.8444260292548782E-018 2.5250694457818419E-018 -1.4894203164592341E-016 2.8699439322790336E-018 -2.1059358692021830E-016 9.5056822860946774E-018 -1.2537090761298331E-016 -1.0723019833309323E-016 -1.1418702494319295E-016 1.2166349964549028E-017 2.4340214271658482E-017 7.3336254721563429E-017
|
||||
1.1524370904899161E-015 -0.23944427278636940 3.9948909284876356E-002 -1.2385284270572511E-015 -1.1198347828337389E-015 0.26565690474123782 -0.13139082402511168 -0.14416740548383250 -0.48442522801433763 -3.4894451593999385E-014 1.8680712795874933E-014 -0.28296407639788351 3.6785201167215072E-002 1.9166062006642699E-014 1.8309754502835724E-014 2.2304137271966913E-015 4.2194227887177134E-015 6.1092334465964425E-002 -0.11237107890084380 -8.1464216323648573E-016
|
||||
-0.30688825902245409 3.3045943435391755E-016 6.4675565314147474E-016 1.1483144235095168E-015 -8.9215687824661272E-002 1.7221049607486472E-015 -2.5710897055224670E-016 -1.0955957310730282E-016 -4.4299843903659639E-015 6.7124847584813076E-015 -6.5597715285187149E-016 1.6442742364438369E-015 -3.1522447395957333E-015 8.2112313599691710E-015 4.0220394469473399E-014 -0.60165716062168828 -1.0391570967787786E-014 -1.6397845808659852E-015 3.2343188957672669E-015 -0.18939065845974876
|
||||
|
||||
10 0.5000000000 0.5000000000 0.5000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 35 : spinor index, minimum and maximum band indices
|
||||
1.0099232459756228E-015 -1.3796697969262217E-015 8.4678712382472372E-017 -7.3797348020169941E-016 -1.3298474186734606E-014 -4.9164869825848690E-014 9.8585796325260496E-015 0.33161484573266836 -0.35254113031241485 0.27065869453567060 -4.1446423910903602E-015 1.9184967155508084E-015 1.1193854254407294E-016 -1.3880805533233270E-014 7.8666159259507351E-015 9.0144240998761499E-015 -0.30792142518330173 -0.12585175648941052 -0.28606983511325773 -3.7674262710255354E-016 3.1080971562419780E-016 -7.9885047615242231E-016 5.5499402076528317E-016
|
||||
3.9766915511223471E-016 0.11787359137660139 -0.22902061892504655 -0.31810486495081369 2.3425884642685997E-015 -9.8602119628553087E-015 4.1616833259448475E-016 -2.0748612362068524E-002 -0.20054233754220674 -0.23579096387239570 -3.5117714851903093E-003 -2.5557322144643454E-003 1.2906806678930909E-003 8.9958400313479320E-016 1.2631793928172657E-015 2.3879767150478223E-015 0.15718249510509050 -0.35905779462712339 -1.1227341639563009E-002 -1.5283707732185017E-015 0.26517658758355439 -7.8047468857770268E-003 0.10983896260361291
|
||||
7.6985794457866301E-016 -6.5182327482126212E-002 -3.8900823887002299E-002 3.8534956982870139E-003 2.7951359290192067E-015 -4.7092219705977831E-016 -9.6113704840506135E-015 9.1860948979601201E-015 7.0093281222934555E-015 -3.5208717040749415E-015 -0.62124515690544380 0.63018704909451873 -0.44246551376224991 1.5309569912668884E-014 3.4601051454483889E-014 -5.4808703276942749E-015 7.4947240462309241E-017 8.3405443678059051E-016 1.1560633002607600E-014 -3.3408620885979205E-015 4.6118869840453137E-002 -2.2127661842398606E-002 -0.11291389715790671
|
||||
-4.4026506594164355E-016 -0.11787359137660139 0.22902061892504655 0.31810486495081369 -2.3993373106571323E-015 9.7750738676410051E-015 -4.0902971736739969E-016 2.0748612362068545E-002 0.20054233754220668 0.23579096387239565 3.5117714851904437E-003 2.5557322144644408E-003 -1.2906806678931394E-003 -8.6615721545273069E-016 -1.2523045226674500E-015 -2.4576978711077576E-015 -0.15718249510509050 0.35905779462712351 1.1227341639562950E-002 1.5458399418152570E-015 -0.26517658758355428 7.8047468857771257E-003 -0.10983896260361291
|
||||
9.5239515621222790E-016 -1.4399082291400145E-015 1.7639976821481266E-016 -6.3547532512415110E-016 -1.3292340376155271E-014 -4.9168437270811459E-014 9.9224897306058468E-015 0.33161484573266836 -0.35254113031241485 0.27065869453567060 -4.1177864826774799E-015 1.8885576185922869E-015 1.0935202136700886E-016 -1.3779883793630639E-014 7.9492105647594427E-015 9.0171155123091735E-015 -0.30792142518330162 -0.12585175648941058 -0.28606983511325773 -4.7164966840825307E-016 2.0808213319127884E-016 -7.7655859153780308E-016 5.2299167296278627E-016
|
||||
|
||||
-0.30316956777566728 -3.8224397790116958E-017 -1.6769775632737058E-015 1.8868646611539757E-015 3.2157817916214933E-016 4.0392856454305076E-015 -8.5484902953405995E-016 -3.6341626575313649E-015 -2.4338300021743503E-015 2.3807874318759580E-015 -1.5874517731355192E-014 3.5679701923557418E-014 2.3958777632412287E-014 -0.17449383711883937 -0.55035010053498556 -8.1209809734184440E-016 6.0816443199029251E-015 -4.2992447014047273E-016 -1.3175479835099561E-014 0.27341339040951967 3.8750471323703766E-015 -4.3491028308640534E-015 -5.8658892514272439E-015
|
||||
-4.4529353938263089E-016 -0.17442217402428439 0.26683002124715022 -0.25673717594476381 2.0185137050202807E-014 -2.2561431532486581E-014 9.1481671119444706E-015 0.24778306143282772 0.13087705400626207 -0.13311597915854054 -3.2086325434337851E-004 2.3809718107616735E-003 3.8416380244849580E-003 6.7196065017591963E-015 4.3627223446070475E-015 1.2448780889985256E-014 0.23089597315548094 0.11036748994223262 -0.29708745613821830 4.7354604034125892E-015 2.6716185907480771E-002 0.28241137170971842 -4.4431935832698576E-002
|
||||
-2.7247734314582737E-017 6.9236188129604159E-018 -2.9301541180013662E-017 -2.1429219823912665E-017 8.0807598423025424E-019 -9.2066118603775100E-019 5.7168173445671245E-018 -2.7704541618658728E-018 -3.1014570858946852E-017 -1.2644205806921141E-017 1.1488911382171881E-016 9.2882748041907595E-017 -1.8870954756940137E-017 -1.1672296487407264E-017 2.9552469254576011E-018 1.1681488889628979E-019 -3.0940383750431022E-017 4.0956984187908817E-018 -2.9850315149967782E-017 2.4573361616032927E-017 3.8021516847792222E-017 -7.8705225781375082E-018 4.0770408595699782E-017
|
||||
-3.7137641569032033E-016 -0.17442217402428439 0.26683002124715033 -0.25673717594476370 2.0076948895892220E-014 -2.2604005519846930E-014 9.1624022553055601E-015 0.24778306143282777 0.13087705400626196 -0.13311597915854054 -3.2086325434336311E-004 2.3809718107618018E-003 3.8416380244849788E-003 6.5983024394822133E-015 4.4537428418105138E-015 1.2335261389941589E-014 0.23089597315548099 0.11036748994223237 -0.29708745613821841 4.7511522549695297E-015 2.6716185907480840E-002 0.28241137170971842 -4.4431935832698576E-002
|
||||
0.30316956777566728 4.6931213692545365E-017 1.7244511881605979E-015 -1.8619778531165709E-015 -3.2183955834940751E-016 -4.0248191830042994E-015 8.4778569479267049E-016 3.6289798887049019E-015 2.2842607528130445E-015 -2.5740034153921047E-015 1.5823759339373901E-014 -3.5731529380850104E-014 -2.3884501744647737E-014 0.17449383711883931 0.55035010053498556 8.1875346287026213E-016 -5.8923804838250797E-015 2.2117706536151643E-016 1.3262751764638507E-014 -0.27341339040951967 -3.9531891205423316E-015 4.3461873947726805E-015 5.8795425717592659E-015
|
||||
|
||||
141
test/python/elk/elk_equiv_convert/WANPROJ_L02_S02_A0002.OUT
Normal file
141
test/python/elk/elk_equiv_convert/WANPROJ_L02_S02_A0002.OUT
Normal file
@ -0,0 +1,141 @@
|
||||
10 5 5 : number of k-points, lmmax, reduced lmmax
|
||||
1 0.000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
1.7263026526033585E-014 -0.54690097447701169 8.2778374385633416E-002 -5.0626434139754676E-015 -6.4703703371135944E-015 -1.2813329585928556E-014 2.4913611441449640E-015 3.8997933511231869E-015 -7.1601701354133120E-016 -0.16532722691549320 -6.8782934207638480E-003 0.40824828496684651 -3.8597128359463862E-015 -1.0741765503255931E-014 -1.7542082951954417E-015 7.4589865714230246E-015 7.1804739988575103E-016 -5.1360711182462822E-015
|
||||
-2.3157337326788807E-016 -1.1715876205563551E-014 1.8957631021110349E-015 0.14450508108107787 0.16102287141699909 0.39027299049654846 -8.5353521042088945E-003 6.2381546554533922E-002 -0.21659317678469808 3.0249228712573237E-015 -4.9188965167331844E-015 -9.9988654448004544E-015 8.0484301119972762E-002 -0.46299310304530805 0.17076198779361046 -1.0934545411986700E-014 4.6086811295812840E-015 -2.5345658746338408E-015
|
||||
0.57735026995519534 -3.5020673517079104E-002 -0.23137492872369916 1.7084466506996212E-015 1.1325798078941048E-015 2.8199755568497113E-015 7.4324233255565315E-015 -1.6215140593950293E-015 -1.5915157461227237E-015 3.2516447531865167E-002 -0.78156800978633267 -2.0515707188639706E-014 -6.3206623025760032E-015 6.9758706903537025E-015 -9.8146838800943545E-015 4.6895383566862931E-015 -5.2000199332047700E-015 -4.4101416921288571E-015
|
||||
3.2123314163178158E-016 1.1683528159218417E-014 -1.9348424989504912E-015 -0.14450508108107804 -0.16102287141699920 -0.39027299049654846 8.5353521042086412E-003 -6.2381546554533991E-002 0.21659317678469797 -2.9164990465620745E-015 4.7528252801725219E-015 9.9431857353999964E-015 -8.0484301119972818E-002 0.46299310304530805 -0.17076198779361057 1.0925316780187157E-014 -4.6158118328439532E-015 2.5387363409441476E-015
|
||||
1.7398604451510767E-014 -0.54690097447701169 8.2778374385633305E-002 -5.0770200164954245E-015 -6.4767369154285236E-015 -1.2820934720887675E-014 2.5874519627499521E-015 3.9980406131303859E-015 -6.7470939778126321E-016 -0.16532722691549315 -6.8782934207637595E-003 0.40824828496684673 -3.6567209097349623E-015 -1.0784592071896452E-014 -1.8262835816990331E-015 7.4589720028533093E-015 7.3632132329589465E-016 -5.0999509783846024E-015
|
||||
|
||||
-4.1473875737170009E-016 -1.1456877615629193E-015 8.9113447929721144E-016 0.13039167195960874 -0.28295641635193869 6.8465397731042030E-002 0.26108802100955664 -0.54926528137471964 -0.16848405130809110 -1.4146783342667114E-016 3.4429817627840036E-015 6.8041779456310834E-016 -1.2216955112254628E-015 -8.7962375338856444E-016 -1.5082388245480737E-015 2.6659056527950592E-015 -7.9723523359252205E-016 8.0810460509535985E-015
|
||||
-1.8798887045832902E-015 -1.0130667150916596E-015 -3.0588093786420976E-016 0.38074927694989941 0.12851471389167682 -0.19400269870340889 -0.20517204499047689 -9.1888673269979584E-002 -1.8379812155616428E-002 -4.2693829827859359E-015 1.1629658342754021E-015 -7.8161448734104413E-015 -0.47584504615783080 -0.11865326601939066 -9.7431448616487504E-002 3.8891009046796419E-015 6.0165785693624181E-015 5.1165937633765320E-015
|
||||
-3.7248792980778683E-017 2.3152245861961974E-017 -4.9859065998255706E-017 9.8734508607951819E-017 -5.5833953258709820E-019 -4.2359503005128502E-017 3.6220768957533532E-018 6.3881439428940930E-017 2.3254288623239778E-017 7.5984763903637610E-017 -2.4161133258128690E-018 -1.1340030633247527E-017 -7.7346375062418756E-017 -7.2313873913686669E-017 -1.6291817105730270E-016 -1.2678125592096207E-017 1.5054301813116427E-017 3.3427615838738663E-017
|
||||
-1.8824279762983444E-015 -1.0047407150387426E-015 -2.9136108688374193E-016 0.38074927694989941 0.12851471389167682 -0.19400269870340889 -0.20517204499047678 -9.1888673269979584E-002 -1.8379812155616421E-002 -4.2842959464911465E-015 1.1602177010787923E-015 -7.8201858630524307E-015 -0.47584504615783080 -0.11865326601939066 -9.7431448616487504E-002 3.9034204993382914E-015 6.0129016668288250E-015 5.0877605505568786E-015
|
||||
5.8594267034430862E-016 1.0738592244398318E-015 -7.8495404624387866E-016 -0.13039167195960874 0.28295641635193880 -6.8465397731042030E-002 -0.26108802100955664 0.54926528137471964 0.16848405130809116 1.7368088453399783E-016 -3.3890982215108569E-015 -8.0004136202943829E-016 1.2868978990159548E-015 8.7847620356367019E-016 1.4623275217508406E-015 -2.7805591113261029E-015 8.7965400374288100E-016 -8.1511601556266479E-015
|
||||
|
||||
2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
0.16094895389232824 0.18698260942012462 -0.16921724659695880 0.27268854378038959 -4.6408320850427294E-002 -4.7656542318076973E-015 0.19186826197032625 0.27674544319220629 -3.5638770122660191E-015 -0.25246382048257665 0.21448740784108525 -1.2960269408342365E-002 -1.9873468120017980E-002 -0.13643420482246410 0.27883908119329215 1.8380222246681304E-015 -0.10935404184145894 -4.4211187105504035E-002
|
||||
2.5226241704781777E-016 1.1198145566772598E-015 7.3595845988716007E-014 5.2329706349984607E-002 0.30748174378066451 -0.32716742895223078 -5.9980677977673758E-002 4.1584744097791337E-002 0.13402042707264833 -2.1288423921893928E-015 2.1721438151107247E-002 0.35948133613742966 -1.2996187547612307E-014 -8.9450100897025676E-015 -9.6791342704075058E-016 -0.35355338614605902 4.9853809720512759E-002 -0.12331077157288899
|
||||
-0.14759039757859302 0.39745393882738744 0.12148316684278337 5.1727273959568603E-016 -3.0345811916904972E-014 -8.1900248351099077E-016 -1.1841409078286771E-015 -5.4376468136360328E-015 7.3281685723665724E-016 0.21272170073418800 6.7796652187999959E-015 4.0675414851013374E-015 -0.15810412079739550 0.40247791546431061 0.27065359865761868 -1.2064608289429137E-015 -1.6515079949511020E-016 7.5898729689246728E-016
|
||||
-5.3523398205416145E-016 2.6170806675716915E-015 -9.2214762795693722E-014 -5.2329706350013015E-002 -0.30748174378069471 -0.32716742895219769 5.9980677977665292E-002 -4.1584744097786758E-002 0.13402042707264966 3.3198353628186722E-015 -2.1721438151102127E-002 -0.35948133613743943 2.0838112005070143E-014 6.7331736274975106E-015 4.1605544727597842E-015 -0.35355338614605136 -4.9853809720510872E-002 0.12331077157288843
|
||||
0.16094895389233085 0.18698260942013006 -0.16921724659696324 -0.27268854378037072 4.6408320850515460E-002 1.3418739109565220E-014 -0.19186826197031914 -0.27674544319220529 -3.1719719609767473E-015 -0.25246382048257643 -0.21448740784108458 1.2960269408335912E-002 -1.9873468120027812E-002 -0.13643420482246627 0.27883908119329426 1.4950100244396705E-015 0.10935404184145789 4.4211187105503369E-002
|
||||
|
||||
0.16094895389233088 0.18698260942013009 -0.16921724659696286 -0.27268854378037088 4.6408320850515564E-002 1.3078286631539205E-014 -0.19186826197031895 -0.27674544319220501 -3.2127353017186237E-015 -0.25246382048257654 -0.21448740784108455 1.2960269408335947E-002 -1.9873468120027684E-002 -0.13643420482246649 0.27883908119329404 1.5635564226389422E-015 0.10935404184145771 4.4211187105503272E-002
|
||||
5.6011856232050612E-016 -2.6301414161153021E-015 9.2260059997901824E-014 5.2329706350012710E-002 0.30748174378069471 0.32716742895219791 -5.9980677977665278E-002 4.1584744097786688E-002 -0.13402042707264944 -3.3703862241535655E-015 2.1721438151102172E-002 0.35948133613743943 -2.0797211682150596E-014 -6.6634102810649179E-015 -4.3082267680592807E-015 0.35355338614605120 4.9853809720511011E-002 -0.12331077157288847
|
||||
-0.14759039757859305 0.39745393882738778 0.12148316684278340 6.5921552333449228E-016 -3.0455015259296047E-014 -8.7547612127814221E-016 -1.1961742772077050E-015 -5.3999887276951234E-015 8.9263563462411630E-016 0.21272170073418792 6.9341359692967331E-015 4.0836406771018285E-015 -0.15810412079739550 0.40247791546431039 0.27065359865761857 -1.2074739240729880E-015 -2.5178020142006395E-016 7.3764834797917942E-016
|
||||
-2.1407871149770659E-016 -1.1227653521467325E-015 -7.3601703689826158E-014 -5.2329706349984816E-002 -0.30748174378066440 0.32716742895223067 5.9980677977673660E-002 -4.1584744097791421E-002 -0.13402042707264833 2.0458051237672969E-015 -2.1721438151107195E-002 -0.35948133613742966 1.2982677980342078E-014 9.0442166200237178E-015 8.0110327604730135E-016 0.35355338614605886 -4.9853809720512676E-002 0.12331077157288906
|
||||
0.16094895389232861 0.18698260942012493 -0.16921724659695847 0.27268854378038976 -4.6408320850427370E-002 -4.4720747976619985E-015 0.19186826197032628 0.27674544319220634 -3.5613571456467063E-015 -0.25246382048257698 0.21448740784108494 -1.2960269408342282E-002 -1.9873468120018081E-002 -0.13643420482246421 0.27883908119329193 1.6565585839732801E-015 -0.10935404184145926 -4.4211187105504132E-002
|
||||
|
||||
3 0.5000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 29 : spinor index, minimum and maximum band indices
|
||||
-1.3121298057608289E-017 1.4206376178341552E-017 -6.5396528082864615E-015 0.52999905465019870 0.10143741961217988 6.4066502044621271E-015 4.5134946181839545E-015 5.9105623486932668E-015 -8.9498209651189182E-015 -8.2730671254340201E-015 3.8340352858969320E-015 0.32567542692273060 0.32054168270597438 -3.7296835546205617E-014 -7.8030757363377485E-015 -9.7076194025876309E-015 -3.4356350216377414E-016
|
||||
-2.7215829293225917E-016 -1.4449215366574815E-015 2.6209987865720779E-015 -9.5674673924866163E-015 1.8188578794009721E-014 0.50000000170075032 7.8119852034420094E-015 3.5467248577755027E-015 -8.2422148366596256E-017 -4.7956836003033715E-015 4.0522285589449690E-015 -3.9267418006382043E-015 3.7313329321451906E-015 -3.0925180667472772E-015 -4.2547133403726013E-015 -7.4786997754005787E-015 -0.49999999503096565
|
||||
9.0466208206014713E-018 -7.2786401350715988E-018 -5.1992302957737988E-017 1.5472990869038614E-016 1.7404017475625459E-017 -4.8696062871949847E-017 3.3482702207266418E-017 -3.1039568367415556E-017 4.0767742705730950E-017 -2.8367227327994499E-017 8.9080601354698945E-018 7.6855636208093431E-017 -8.0060675434811709E-018 7.5944808625643487E-018 -5.2722988923883945E-018 6.3181266330451207E-018 1.5246616967279994E-017
|
||||
-2.3643340248867497E-016 -1.3833198783829434E-015 2.7377360449832554E-015 -9.6326245410029324E-015 1.8265668264555474E-014 0.50000000170075032 7.8851930306354709E-015 3.5537851493760171E-015 -9.4418761507629278E-017 -4.3287761612862227E-015 3.8605948399175276E-015 -4.0933010745183967E-015 3.7452734490264088E-015 -2.8989866355311531E-015 -4.2551645836300518E-015 -7.3994171757614657E-015 -0.49999999503096565
|
||||
-4.6479749909924775E-017 -6.5281426391454117E-018 6.5727402749555630E-015 -0.52999905465019825 -0.10143741961217999 -6.2619198408444029E-015 -4.3671705868409136E-015 -5.9021811304714783E-015 8.9889890976868045E-015 8.1655171112796956E-015 -3.7963810315922063E-015 -0.32567542692273038 -0.32054168270597405 3.7115931869852066E-014 7.8124638914161379E-015 9.7158534335115501E-015 4.1015124515132555E-016
|
||||
|
||||
-1.3961464921565443E-016 -0.12892808834593905 -0.21637412591217992 -1.6901937261835238E-015 -1.1726744991352879E-014 -2.5638423949626874E-016 5.5769820954300820E-015 4.4747502515694145E-016 -9.4895875692110863E-015 3.6268885294683073E-014 0.43192567738470483 -2.2298339990376108E-014 3.6711863046862624E-014 3.4620411284589239E-015 0.44817287179854559 0.22167786646966550 -5.0099991028317084E-015
|
||||
1.4870294838889896E-016 1.6457203153765564E-015 -1.2268717905589185E-014 -8.5899018320617984E-002 0.44881266380164841 -1.5576209516013661E-014 6.5577023505050481E-015 -6.5940026691300984E-015 -7.1382174243677610E-015 -9.5388677034937880E-016 7.9941240777686958E-015 0.37852494537128062 -0.38458734022986479 -2.0107041575359211E-013 4.3841418029160290E-014 1.0367863065065366E-014 -3.5915270119503347E-015
|
||||
-1.6650320694520661E-016 4.0129385599459878E-003 -0.63268332560098817 -4.7184226480545927E-015 -1.5728545883600834E-014 4.0158333523008531E-015 -2.3943415100604069E-015 -3.2974067613315549E-015 7.9720272185920971E-015 -2.7029540082239974E-014 -0.31574627556760060 1.9059828134262320E-014 -4.0892141818567160E-015 -1.0740628484013648E-014 -0.31349983511448071 0.63381216590401557 -8.7175186623665842E-015
|
||||
-1.5848976202734100E-016 -1.6620810713269315E-015 1.2253645711174551E-014 8.5899018320618095E-002 -0.44881266380164830 1.5598577830766770E-014 -6.5407924820385490E-015 6.5513007538525746E-015 7.1734707695133289E-015 4.4379969321013189E-016 -7.9116072083251573E-015 -0.37852494537128073 0.38458734022986468 2.0103793491338930E-013 -4.3813426698074040E-014 -1.0425902443803367E-014 3.6637262951352644E-015
|
||||
-1.4558749452299647E-016 -0.12892808834593894 -0.21637412591217947 -1.7325430336577186E-015 -1.1656763553669268E-014 -2.2903889473110643E-016 5.6227518577987789E-015 4.3831152841905834E-016 -9.4824026909349965E-015 3.6242493172214165E-014 0.43192567738470461 -2.2371483061201134E-014 3.6903702952504315E-014 3.4889381163055950E-015 0.44817287179854548 0.22167786646966539 -5.0805061385098063E-015
|
||||
|
||||
4 0.2500000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
8.0897072549566434E-002 0.13265937267690694 0.18897128672083743 -0.21864226248566263 0.20274876147945678 -0.13161013086483073 0.23442391266287704 0.17539395341814148 0.14365468059692982 -0.32716771586164123 -0.12084053362389871 -5.6274223139222236E-002 -0.11637904203125528 0.23942443060131163 -2.5299380125091506E-002 8.6358026984169459E-002 -0.12707323725036479 -8.7398843670843870E-002
|
||||
6.9683181103522784E-002 -7.6662804281700511E-002 9.1514458783482536E-002 0.19048016416978938 -0.25243653980422087 -0.20172178055858755 0.22971501729307289 0.24498815651790337 0.21199919897834471 0.10216409900485780 0.16653768920900486 6.0236373860096080E-002 -1.9710060783882995E-002 2.1671411373361971E-003 -0.27179186582047410 -5.2086528952239391E-002 0.23552176702419780 -9.0628456658293902E-002
|
||||
-0.24020175418700637 0.11452389165609340 0.22345647667675766 2.5011753438803896E-015 -4.2516567631589404E-002 -2.3253570808469464E-015 -5.8247699942377799E-015 6.9522324148437564E-002 -0.15029231852953343 1.4060356028780495E-014 -3.2912781679430066E-015 0.44951325601953374 -0.24348344584191059 -8.7916235097793102E-002 -7.9589133605235037E-018 -0.24226162187783967 -0.14919616961187288 -1.7074916411443292E-016
|
||||
-6.9683181103521313E-002 7.6662804281702315E-002 -9.1514458783483313E-002 0.19048016416976468 0.25243653980424641 -0.20172178055858228 0.22971501729307384 -0.24498815651789288 -0.21199919897834132 0.10216409900485705 0.16653768920901302 -6.0236373860098745E-002 1.9710060783905789E-002 -2.1671411373356654E-003 -0.27179186582047998 5.2086528952210789E-002 -0.23552176702419875 -9.0628456658293680E-002
|
||||
8.0897072549562771E-002 0.13265937267690556 0.18897128672083111 0.21864226248564592 0.20274876147947266 0.13161013086483933 -0.23442391266288221 0.17539395341814554 0.14365468059692993 0.32716771586163579 0.12084053362390301 -5.6274223139236128E-002 -0.11637904203124839 0.23942443060131302 2.5299380125081119E-002 8.6358026984177841E-002 -0.12707323725036174 8.7398843670843315E-002
|
||||
|
||||
8.0897072549562743E-002 0.13265937267690556 0.18897128672083108 0.21864226248564606 0.20274876147947252 0.13161013086483933 -0.23442391266288209 0.17539395341814554 0.14365468059692996 0.32716771586163579 0.12084053362390310 -5.6274223139236058E-002 -0.11637904203124848 0.23942443060131319 2.5299380125081185E-002 8.6358026984177758E-002 -0.12707323725036168 8.7398843670843218E-002
|
||||
6.9683181103521272E-002 -7.6662804281702357E-002 9.1514458783483382E-002 -0.19048016416976477 -0.25243653980424630 0.20172178055858214 -0.22971501729307378 0.24498815651789285 0.21199919897834130 -0.10216409900485668 -0.16653768920901296 6.0236373860098780E-002 -1.9710060783905799E-002 2.1671411373356949E-003 0.27179186582048015 -5.2086528952210796E-002 0.23552176702419877 9.0628456658293721E-002
|
||||
-0.24020175418700615 0.11452389165609338 0.22345647667675766 2.4704810452385627E-015 -4.2516567631589404E-002 -2.3046030890122604E-015 -5.8488475305652338E-015 6.9522324148437550E-002 -0.15029231852953343 1.4047583863431705E-014 -3.2675364220755764E-015 0.44951325601953396 -0.24348344584191048 -8.7916235097793227E-002 -3.1584930708894704E-017 -0.24226162187783948 -0.14919616961187290 -2.2436912212957177E-016
|
||||
-6.9683181103522771E-002 7.6662804281700581E-002 -9.1514458783482522E-002 -0.19048016416978963 0.25243653980422076 0.20172178055858753 -0.22971501729307262 -0.24498815651790340 -0.21199919897834479 -0.10216409900485740 -0.16653768920900491 -6.0236373860096157E-002 1.9710060783882936E-002 -2.1671411373363116E-003 0.27179186582047427 5.2086528952239440E-002 -0.23552176702419783 9.0628456658293832E-002
|
||||
8.0897072549566434E-002 0.13265937267690700 0.18897128672083741 -0.21864226248566282 0.20274876147945675 -0.13161013086483073 0.23442391266287693 0.17539395341814143 0.14365468059692979 -0.32716771586164090 -0.12084053362389890 -5.6274223139222306E-002 -0.11637904203125528 0.23942443060131163 -2.5299380125091607E-002 8.6358026984169486E-002 -0.12707323725036479 -8.7398843670843940E-002
|
||||
|
||||
5 0.5000000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
-5.2866037814266834E-016 5.0976192290066923E-016 -6.7093541994784727E-016 2.4520304866288251E-014 -0.52105092025890598 -1.8935448125840684E-014 7.7235362328433860E-015 1.2190474129148001E-015 4.0090287351560235E-016 1.6498312863041768E-002 -6.4244340732884671E-015 -1.8454501126267002E-014 0.47773814342194942 -6.7398060564460524E-013 1.3598183991357633E-014 3.1515364371351804E-015 4.1377799767449043E-015 -4.7266529743881122E-016 1.7400653672352837E-015
|
||||
3.3405060234166783E-017 -6.8938438496350214E-016 4.4360459256899842E-016 5.1349717240769069E-015 1.7565887379291196E-014 -0.50129884259953994 1.0427126666553223E-015 -9.8614292993848616E-016 1.2024464861101491E-002 4.8343663319601335E-015 -2.8885490580736669E-015 -7.1127624433013411E-016 3.0106446454897752E-015 2.8315020215576358E-015 -6.2400325431982008E-015 -5.1191124154597071E-015 -0.49855278461501329 -2.0758354908105797E-015 -3.4378579490432673E-016
|
||||
-1.0487081082814258E-017 2.8731357570865868E-017 -3.1832227806973725E-017 2.5478751053409354E-018 -2.0338707876538421E-017 -2.9333756921077777E-019 6.9388939039072284E-018 -1.3935405192473215E-016 -7.7054129116602779E-018 7.1108001137590009E-017 3.5689244518352033E-017 -3.1441863002079629E-018 -9.4185136713079639E-017 1.8745855562274372E-016 8.4730399779742172E-017 -2.8075532054608907E-017 -3.1348457095822093E-017 2.4936064460248754E-017 -4.1199682554449168E-018
|
||||
6.3610940542829280E-017 -6.9158504653088651E-016 3.7261310737655884E-016 5.1265916022435962E-015 1.7419617395699281E-014 -0.50129884259953994 1.1030523742475553E-015 -1.2069371819408839E-015 1.2024464861101404E-002 4.6702815813788921E-015 -2.6861543270714636E-015 -7.8883803519397988E-016 3.0157100468184386E-015 2.8726197790620158E-015 -6.2549643830738022E-015 -5.1761509305603272E-015 -0.49855278461501329 -1.9574652390426245E-015 -3.3220387712173493E-016
|
||||
5.6374186674765588E-016 -5.2432821035916138E-016 6.3858778413957481E-016 -2.4663936127096069E-014 0.52105092025890598 1.8950513083096547E-014 -7.8271868678111822E-015 -1.0470942888909789E-015 -4.0874973412326742E-016 -1.6498312863041719E-002 6.3278818622973675E-015 1.8409575629158178E-014 -0.47773814342194942 6.7397539244698847E-013 -1.3630919805803823E-014 -3.1511346376765967E-015 -4.1515565634448859E-015 4.6148097753156299E-016 -1.8501558345531498E-015
|
||||
|
||||
-1.1976737867274801E-016 -0.12964322737398257 7.0671636138633660E-016 -0.19327328707954256 -3.5662150024460485E-015 -2.9747854328148715E-016 0.34017860305046654 -5.1965852974302383E-014 -3.7634583772876328E-015 1.4836630199790476E-015 -2.8090056331416133E-014 0.22636684475646054 -5.9493495705820100E-013 -0.43402042206195601 -0.26548664329764349 2.6200020165906710E-014 -2.6004719473534586E-017 -4.4506735609093006E-015 -0.14148409359749414
|
||||
6.8538969091559723E-002 -8.6592397939410850E-018 0.33421303460710727 3.1604048770306346E-015 -1.1651407315876886E-015 4.1207469629787091E-015 -4.8364179553237058E-014 -0.33581999426036552 5.0545801970417560E-015 5.5680524663871135E-016 -0.26179690405785239 -2.2673526768777601E-014 -1.2438374497335119E-015 5.5281974368284721E-015 -3.1507010818803495E-014 -0.34131649868218988 2.9542819158623445E-015 -0.29290684874934508 8.6558855342803833E-015
|
||||
-1.4283991271143458E-016 -3.1739600017147443E-002 7.0628007814673422E-015 -0.55123030962059882 -2.6042666177418189E-014 -5.7052902707298186E-015 3.8925082287140110E-002 -7.2410650681758586E-015 -1.0299205633594688E-014 -1.2422429116638487E-014 3.6895490131543796E-014 -0.32583486156319974 7.2381333305117218E-013 0.51127420223700737 -0.50072159344596956 5.3176311214604480E-014 9.8422301255659672E-015 -1.0432444364798084E-014 -0.27446455620919274
|
||||
-6.8538969091559751E-002 1.7296664240783269E-017 -0.33421303460710716 -3.1086950315801325E-015 8.9300165772711070E-016 -4.0293717179786472E-015 4.8362158935916201E-014 0.33581999426036563 -5.0176680576740047E-015 -7.5843284635913147E-016 0.26179690405785250 2.2639331289102406E-014 1.1962129797421056E-015 -5.5341543565798062E-015 3.1439252134104636E-014 0.34131649868218988 -2.9518110879919178E-015 0.29290684874934497 -8.6106970038303565E-015
|
||||
-1.3733612004892206E-016 -0.12964322737398257 8.5955378197167909E-016 -0.19327328707954261 -3.7657136615992462E-015 -3.4630634936065611E-016 0.34017860305046654 -5.2257280599931363E-014 -3.9270560730597835E-015 1.4109597425803579E-015 -2.7816180722950149E-014 0.22636684475646054 -5.9498335586719347E-013 -0.43402042206195601 -0.26548664329764349 2.6225072536777474E-014 -3.0092797871824540E-016 -4.5092131159587736E-015 -0.14148409359749414
|
||||
|
||||
6 0.5000000000 0.5000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
-1.2970951310087129E-016 -8.3005541519788069E-016 -7.2272292318355606E-016 1.7904922359921860E-014 -0.50000000694786484 2.0548395766050024E-015 -1.2494993935092288E-015 -5.7716751360194848E-016 -4.7580537389877591E-015 -4.5645570123100422E-017 1.6710103631056992E-014 -6.2909559534877297E-016 -1.9303925774115179E-015 -8.8425261035680982E-016 0.49999999581154508 2.1995623875892625E-014 -3.4801929037528949E-016 1.2907788688954445E-015 8.1873636437315193E-016
|
||||
5.8484971726836162E-016 -1.3613373778474560E-015 -1.5734022294559706E-015 2.6356825346718975E-016 5.4856226806933027E-015 0.50000000545036349 7.6097402502453796E-015 -3.4713530980453539E-015 4.6046100532321703E-015 -1.3419154648482085E-015 -1.3246627235175896E-014 6.2836621433032900E-015 -6.9855426554524660E-015 -7.8583625415405796E-015 -1.8409592234280056E-014 0.49999999776249937 1.1010725875470052E-014 1.8514966448561602E-016 -5.0105202069439300E-016
|
||||
2.8089136233882196E-017 -3.1366274483852424E-017 3.8802059763296315E-017 -2.1938190044526809E-018 -3.3732507833433509E-017 -2.5302572177745447E-017 2.9017938661171030E-018 -3.7867901546941933E-017 3.8351527453841489E-018 -1.8456577675161269E-017 1.8404622862933388E-017 -1.6608006816886979E-017 -3.2500577406179064E-017 2.5779138621952789E-017 3.1482768906191830E-017 -3.1023169599522256E-017 2.4191607720333774E-017 -8.9966482103377149E-018 4.9327651969109685E-018
|
||||
5.5381620053893694E-016 -1.3741862084527218E-015 -1.5662158992572216E-015 3.6938772212249913E-016 5.4402799464536081E-015 0.50000000545036327 7.6383310597090147E-015 -3.5043055694469367E-015 4.5763632708844514E-015 -1.3972705290002003E-015 -1.3228980863246978E-014 6.3016599145809089E-015 -6.9568008371972888E-015 -7.6867497913468488E-015 -1.8551473667766964E-014 0.49999999776249959 1.1077799168741507E-014 1.2044349800133684E-016 -5.1778650805352843E-016
|
||||
1.3515303618897849E-016 8.3781023327444837E-016 7.0036035792363254E-016 -1.7920794623459332E-014 0.50000000694786462 -1.9812336298871954E-015 1.2643854792524210E-015 6.7847358916220300E-016 4.7122056922470783E-015 7.3582956252203537E-017 -1.6673023538165603E-014 6.2230455822174575E-016 1.8580210780812808E-015 8.2624482443311470E-016 -0.49999999581154531 -2.2010124524167267E-014 3.3807641403628400E-016 -1.3092693196118019E-015 -7.8706193597270628E-016
|
||||
|
||||
1.5271768844350702E-016 -7.4658581700653592E-002 -0.11501610301429421 4.7011903918696959E-015 -2.1179315208901690E-015 -1.2153776477860637E-014 0.48790508867895521 -2.6185197391521847E-002 4.4379956977719507E-016 6.4535284338911496E-015 2.5546802160403806E-014 0.34220676014932683 -0.11836036131151845 2.1268801596629786E-014 -1.2639483346370432E-015 -1.6150539172748987E-015 -4.1529293029108852E-015 -0.20925702287782241 0.25991770679997822
|
||||
4.5526097711259657E-016 -0.23946359920353730 0.15543921430939323 -8.0962567604508509E-016 2.3491410275527716E-015 4.3737716528556045E-015 2.3643821228939346E-002 0.44055198518946881 2.2377581957953408E-015 -1.3835983532382150E-015 -8.9218680756871266E-017 1.7673470272552668E-002 5.1098027545309462E-002 -4.2641162997759251E-015 1.7412148524468890E-015 -6.9830590322728947E-016 -3.9081630541308044E-016 0.36612037341941939 0.29475967720669394
|
||||
1.2363343117805460E-015 -8.4283059644892661E-002 -0.12984319886151779 -4.9911903254157191E-015 1.4507486045468811E-015 -3.3763876608941601E-015 0.35753695866089380 -1.9188518534733034E-002 6.1194660463836557E-015 -4.5917507682547474E-015 -6.2634958226870437E-014 -0.80852607823245992 0.27964800785238075 -6.1134242232668220E-014 2.2511276038865757E-015 1.1568149253842647E-014 -2.0697357110304464E-015 -0.21351099868788576 0.26520156118214355
|
||||
-4.0547958546992036E-016 0.23946359920353741 -0.15543921430939323 8.4814491248542581E-016 -2.2980439941702432E-015 -4.3944864128082020E-015 -2.3643821228939332E-002 -0.44055198518946881 -2.2983737031671567E-015 1.4224024288901137E-015 1.8933005494693989E-016 -1.7673470272552620E-002 -5.1098027545309475E-002 4.3327796406467826E-015 -1.7635843535929596E-015 6.6023797647551317E-016 2.8456194814377265E-016 -0.36612037341941961 -0.29475967720669405
|
||||
1.6950247727346598E-016 -7.4658581700653592E-002 -0.11501610301429413 4.6742439122750473E-015 -2.1447173481033724E-015 -1.2289776043743514E-014 0.48790508867895510 -2.6185197391522180E-002 4.4529784258716307E-016 6.4221967039400690E-015 2.5544622100275560E-014 0.34220676014932683 -0.11836036131151847 2.1210174512616513E-014 -1.1896620060723940E-015 -1.4940510905021972E-015 -4.2114561379097141E-015 -0.20925702287782225 0.25991770679997833
|
||||
|
||||
7 0.2500000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
-4.9468156272579777E-002 0.25775363973672216 6.5696140277454976E-002 -3.0522331406818575E-002 0.19112896773482851 -2.5822531200697895E-002 -0.23529342317019852 -0.16786220996280790 8.1118032051530647E-002 -0.12935417683972536 1.9300262883670558E-013 -0.32457275268051228 -0.34005289601201627 0.10372161067358700 5.6281127765477591E-002 -4.3811951536474770E-015 -0.18186429698446924 -0.10182129609225368 -5.8877329704993944E-002
|
||||
-3.0852685414847199E-002 -0.11769139988839392 0.12166214216555601 7.8063561420738087E-002 -7.3122977081969756E-002 -0.36014770423093934 -4.4343202662237069E-002 -0.25134145893719434 6.0169320816461730E-002 -0.26343242499466663 0.16757664651283918 0.18339853936162615 5.3711843411700669E-002 -0.12009509048349012 -4.5484801760704496E-003 0.23505616603486237 -3.2680804430777733E-003 -0.23519756995573321 -3.8296914203456926E-002
|
||||
-1.1335203319630284E-017 4.4405235449846814E-017 -1.2671178749291033E-016 -7.0462551780040091E-017 2.7927147423513157E-017 4.9238748374182175E-017 4.6436895827686668E-017 -5.4937024094328773E-017 4.4195231558244660E-017 -4.0996708563662364E-018 2.2319163338213487E-017 -1.6682095874544209E-017 -6.0365919200371590E-017 9.2801368226743594E-017 7.5006062527268414E-018 -4.0727609471715823E-017 -2.3114185250393794E-017 2.1500753659187466E-016 -4.8650776240224086E-017
|
||||
-3.0852685414847193E-002 -0.11769139988839389 0.12166214216555615 7.8063561420738115E-002 -7.3122977081969728E-002 -0.36014770423093945 -4.4343202662237138E-002 -0.25134145893719434 6.0169320816461702E-002 -0.26343242499466663 0.16757664651283924 0.18339853936162615 5.3711843411700683E-002 -0.12009509048349018 -4.5484801760704791E-003 0.23505616603486226 -3.2680804430776631E-003 -0.23519756995573343 -3.8296914203456954E-002
|
||||
4.9468156272579777E-002 -0.25775363973672216 -6.5696140277455031E-002 3.0522331406818645E-002 -0.19112896773482851 2.5822531200697853E-002 0.23529342317019847 0.16786220996280790 -8.1118032051530703E-002 0.12935417683972536 -1.9308525336441805E-013 0.32457275268051228 0.34005289601201638 -0.10372161067358705 -5.6281127765477619E-002 4.4192957407484166E-015 0.18186429698446924 0.10182129609225374 5.8877329704993889E-002
|
||||
|
||||
1.0506370232653899E-015 -4.9716706914219435E-015 -0.13414609111155082 -0.28873549342853871 1.1565483681313935E-014 -5.2326546093937179E-002 5.7426333933583585E-003 -5.6351433430134146E-016 -0.31592152342944824 -0.19811445512940154 0.33241962352203375 -2.5111015269122478E-002 2.3967892772400971E-002 -8.9549578577654956E-002 0.16503270090670497 -0.23698916159358591 7.6471729907828721E-015 0.11598230595483697 -0.20057751897481768
|
||||
3.0852685414845666E-002 0.11769139988839469 -1.8805510331375917E-002 0.14332462886460898 7.3122977081961277E-002 -0.34195841060249749 0.12139659757744627 0.25134145893718635 -0.21093746248734777 0.16888569100276532 0.16757664651298773 -4.5114967901371490E-002 -0.18570036627286371 6.9274518960971546E-002 9.8206723053311004E-002 0.23505616603486298 3.2680804430690901E-003 0.15051806293692743 0.18473998830871646
|
||||
4.6608188786536636E-002 -0.18741293937281270 0.12911896237007894 -5.9988482484957584E-002 0.46952117399101839 -1.1239496903173165E-002 -0.10241365110582291 -5.8056959116289594E-002 -6.5183606037567857E-002 0.10394448052046046 -6.3193265724403869E-014 0.18215962457148041 0.19084752912998024 0.62790115150455816 0.34070995140191157 1.1770098784502636E-014 0.26873155853655006 -0.17481829442257232 -0.10108724553904426
|
||||
-3.0852685414845687E-002 -0.11769139988839458 1.8805510331375813E-002 -0.14332462886460903 -7.3122977081961305E-002 0.34195841060249771 -0.12139659757744632 -0.25134145893718635 0.21093746248734788 -0.16888569100276538 -0.16757664651298768 4.5114967901371518E-002 0.18570036627286376 -6.9274518960971684E-002 -9.8206723053311171E-002 -0.23505616603486298 -3.2680804430691881E-003 -0.15051806293692732 -0.18473998830871652
|
||||
1.0639063657439791E-015 -4.9407454225850243E-015 -0.13414609111155093 -0.28873549342853871 1.1467884809658139E-014 -5.2326546093937346E-002 5.7426333933582943E-003 -5.2884222807931127E-016 -0.31592152342944824 -0.19811445512940165 0.33241962352203375 -2.5111015269122527E-002 2.3967892772400985E-002 -8.9549578577654901E-002 0.16503270090670497 -0.23698916159358596 7.5641308789442351E-015 0.11598230595483705 -0.20057751897481774
|
||||
|
||||
8 0.5000000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 33 : spinor index, minimum and maximum band indices
|
||||
-0.10263017965771108 7.3256636902479938E-002 0.18943600254500997 -4.3998828314242976E-002 -0.14569727625672863 -0.18056161919014038 -7.3643100911565543E-003 8.0640669591400108E-002 0.10847098235099265 0.22581265076341031 -0.29092524359487182 -0.14426732642786247 0.26321029430298398 0.19321759568080479 -2.6663874268675659E-002 -0.18034648649760707 0.19407289437118486 0.10654524551489084 -0.10013562271743384 -0.13689490533658738 7.1662881810512025E-003
|
||||
-5.1329381817543492E-002 6.3318126414328768E-002 -0.17148618721304590 -0.15432597868875611 0.12517811983335866 -0.10094865742761244 -0.28300068125115119 0.24289196867965943 0.21780104862462929 0.13365774017773829 0.17610607817895904 -1.2906268806238588E-003 -0.21678824741331421 -7.4653932483989591E-002 5.1232099904631644E-002 -0.13582016730312207 0.23169558538588908 0.14274077632185961 4.2358769228437058E-002 0.12454914317883183 0.11773940714181791
|
||||
-9.2006361985897410E-016 5.4034256927854296E-003 -1.6621450338466811E-016 -2.6313605627213400E-002 -0.34786981354536600 -1.6284260963782463E-014 -0.19100240164341023 1.7434130358085074E-014 5.7436211115659968E-015 -0.13794094168281965 8.3342932363391187E-002 -7.8622865394884450E-015 4.4655598469638100E-015 -0.20330542457897241 -0.48631474983644635 8.4312726819613304E-015 5.4152201287117896E-002 -3.6456891230406541E-016 -0.17920568355643141 -7.6369736750418209E-016 -5.4102276080620543E-002
|
||||
5.1329381817542659E-002 6.3318126414327963E-002 0.17148618721304329 -0.15432597868876755 0.12517811983335178 0.10094865742762030 -0.28300068125121736 -0.24289196867957216 -0.21780104862463812 0.13365774017775689 0.17610607817896315 1.2906268806279376E-003 0.21678824741330716 -7.4653932483978849E-002 5.1232099904634142E-002 0.13582016730311780 0.23169558538588692 -0.14274077632185961 4.2358769228438030E-002 -0.12454914317883663 0.11773940714180930
|
||||
0.10263017965771047 7.3256636902481104E-002 -0.18943600254501175 -4.3998828314250497E-002 -0.14569727625674550 0.18056161919012761 -7.3643100911790641E-003 -8.0640669591377764E-002 -0.10847098235099317 0.22581265076340570 -0.29092524359488181 0.14426732642785275 -0.26321029430298543 0.19321759568080407 -2.6663874268678594E-002 0.18034648649760879 0.19407289437118291 -0.10654524551489244 -0.10013562271743551 0.13689490533658455 7.1662881810579194E-003
|
||||
|
||||
-0.10263017965771046 -7.3256636902481187E-002 0.18943600254501169 4.3998828314250470E-002 0.14569727625674558 -0.18056161919012742 7.3643100911791838E-003 8.0640669591378028E-002 0.10847098235099341 -0.22581265076340590 0.29092524359488148 -0.14426732642785270 0.26321029430298559 -0.19321759568080421 2.6663874268678688E-002 -0.18034648649760854 -0.19407289437118291 0.10654524551489211 0.10013562271743569 -0.13689490533658455 -7.1662881810578873E-003
|
||||
5.1329381817542777E-002 6.3318126414328005E-002 0.17148618721304310 -0.15432597868876763 0.12517811983335170 0.10094865742762021 -0.28300068125121758 -0.24289196867957230 -0.21780104862463823 0.13365774017775686 0.17610607817896304 1.2906268806276869E-003 0.21678824741330713 -7.4653932483978808E-002 5.1232099904634003E-002 0.13582016730311797 0.23169558538588686 -0.14274077632185947 4.2358769228437926E-002 -0.12454914317883647 0.11773940714180924
|
||||
9.1890409922835801E-016 -5.4034256927854244E-003 2.6290836970719279E-016 2.6313605627213466E-002 0.34786981354536617 1.6299561987842616E-014 0.19100240164341034 -1.7414198399397664E-014 -5.6675553345813328E-015 0.13794094168281967 -8.3342932363391423E-002 7.7439249211648467E-015 -4.3753179035103930E-015 0.20330542457897247 0.48631474983644646 -8.4186594657237936E-015 -5.4152201287117847E-002 2.4021377066031826E-016 0.17920568355643143 6.4809646020296993E-016 5.4102276080620487E-002
|
||||
-5.1329381817543554E-002 6.3318126414328865E-002 -0.17148618721304570 -0.15432597868875608 0.12517811983335869 -0.10094865742761241 -0.28300068125115152 0.24289196867965968 0.21780104862462940 0.13365774017773849 0.17610607817895910 -1.2906268806234017E-003 -0.21678824741331423 -7.4653932483989521E-002 5.1232099904631644E-002 -0.13582016730312202 0.23169558538588902 0.14274077632185958 4.2358769228436954E-002 0.12454914317883189 0.11773940714181778
|
||||
0.10263017965771110 -7.3256636902479993E-002 -0.18943600254500992 4.3998828314242948E-002 0.14569727625672854 0.18056161919014013 7.3643100911567590E-003 -8.0640669591400344E-002 -0.10847098235099291 -0.22581265076341051 0.29092524359487149 0.14426732642786252 -0.26321029430298404 -0.19321759568080493 2.6663874268675732E-002 0.18034648649760676 -0.19407289437118480 -0.10654524551489050 0.10013562271743397 0.13689490533658732 -7.1662881810511669E-003
|
||||
|
||||
9 0.5000000000 0.5000000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 32 : spinor index, minimum and maximum band indices
|
||||
0.15636419621863495 -6.2323380788037404E-002 1.0398039829707490E-002 -7.9066915956312650E-016 -0.25657303699691725 -0.23626078991405897 0.11685184656451604 -8.0828476783808528E-002 -0.27159643446897141 -1.3895626289824333E-014 1.7907621697540160E-014 0.16246148854421136 -2.1119919581698947E-002 0.35355339352694137 -1.4517098949098194E-014 -9.2608941395812425E-002 3.0638424207635105E-015 -0.12582591348284383 0.23143973422112507 0.16169137261933844
|
||||
-3.0539710485389914E-017 4.1393149467851463E-002 0.24810070537820009 0.27906639912542586 1.4874643599599948E-015 0.10931274717528600 0.22101761122833269 -0.14663497317083329 4.3639311936518134E-002 -0.17928156226734199 0.20433486212665025 -7.4695767680566412E-003 -5.7458483960575402E-002 -7.6493027989878569E-015 -0.12239309061914172 -5.5557903753235570E-015 -0.28852601509688847 -0.27666976194133763 -0.15041594152579371 1.2283008334953028E-015
|
||||
-6.2350660270956314E-016 -6.4037406677341410E-002 1.0684008101017257E-002 -1.2314405678840315E-015 -4.5577871441331351E-016 -0.25834009468343194 0.12777201463008525 4.0137687010967614E-002 0.13486896096246020 1.9854867284828911E-014 -9.8231150047232750E-015 -0.58430585071520158 7.5959494701073660E-002 3.9498253595932937E-014 3.5270527552475552E-014 -2.1389512343933762E-015 4.8014893340814164E-015 -0.10214803127280536 0.18788747527919597 -8.0143801708727535E-017
|
||||
5.0525040697517972E-016 -4.1393149467854544E-002 -0.24810070537820325 0.27906639912542353 6.6859262871937780E-016 -0.10931274717529479 -0.22101761122832497 0.14663497317081253 -4.3639311936475821E-002 -0.17928156226738251 0.20433486212664087 7.4695767680323325E-003 5.7458483960590098E-002 -9.1664262737364673E-016 -0.12239309061914339 -5.5244651687927270E-015 -0.28852601509688913 0.27666976194133597 0.15041594152578994 1.1524871903381794E-016
|
||||
-0.15636419621863490 -6.2323380788036793E-002 1.0398039829706865E-002 -8.7183782911625705E-016 0.25657303699691747 -0.23626078991405508 0.11685184656452079 -8.0828476783809861E-002 -0.27159643446896820 -1.1112155717882217E-014 7.2144903202505716E-015 0.16246148854417017 -2.1119919581629183E-002 -0.35355339352696935 6.7661920707384156E-015 9.2608941395819225E-002 -8.1696917687889787E-015 -0.12582591348284083 0.23143973422112135 -0.16169137261933855
|
||||
|
||||
0.15636419621863493 6.2323380788036793E-002 -1.0398039829706818E-002 8.5870086265939593E-016 -0.25657303699691764 0.23626078991405491 -0.11685184656452084 8.0828476783809819E-002 0.27159643446896820 1.1289308881493083E-014 -7.2748298602712750E-015 -0.16246148854417017 2.1119919581629391E-002 0.35355339352696918 -6.8435074341205143E-015 -9.2608941395819405E-002 8.2090869077337659E-015 0.12582591348284072 -0.23143973422112146 0.16169137261933844
|
||||
4.9989772581547541E-016 -4.1393149467854558E-002 -0.24810070537820320 0.27906639912542353 5.7089831010360512E-016 -0.10931274717529468 -0.22101761122832483 0.14663497317081259 -4.3639311936475828E-002 -0.17928156226738251 0.20433486212664081 7.4695767680322848E-003 5.7458483960589904E-002 -7.9165387280452501E-016 -0.12239309061914332 -5.6428048782727922E-015 -0.28852601509688913 0.27666976194133597 0.15041594152578996 1.8663674884001929E-016
|
||||
6.4730851857715203E-016 6.4037406677341438E-002 -1.0684008101017255E-002 1.2315374974615069E-015 4.2364956082578731E-016 0.25834009468343189 -0.12777201463008517 -4.0137687010967558E-002 -0.13486896096246015 -1.9850019513772872E-014 9.8170202764713047E-015 0.58430585071520169 -7.5959494701073674E-002 -3.9459249032131099E-014 -3.5298204737680784E-014 2.1134125312738235E-015 -4.8119441318845460E-015 0.10214803127280539 -0.18788747527919597 8.9713576353320346E-017
|
||||
8.5137664548095671E-018 4.1393149467851435E-002 0.24810070537820003 0.27906639912542608 1.4806017052427172E-015 0.10931274717528591 0.22101761122833255 -0.14663497317083313 4.3639311936518071E-002 -0.17928156226734188 0.20433486212665031 -7.4695767680566768E-003 -5.7458483960575457E-002 -7.3426142874986400E-015 -0.12239309061914179 -5.5228339441620877E-015 -0.28852601509688836 -0.27666976194133786 -0.15041594152579379 1.3542783504655418E-015
|
||||
-0.15636419621863504 6.2323380788037348E-002 -1.0398039829707585E-002 8.2610680544715871E-016 0.25657303699691741 0.23626078991405891 -0.11685184656451593 8.0828476783808487E-002 0.27159643446897141 1.3741686304509576E-014 -1.7835452867573110E-014 -0.16246148854421141 2.1119919581698718E-002 -0.35355339352694110 1.4580803544951295E-014 9.2608941395812522E-002 -3.1765138639752493E-015 0.12582591348284400 -0.23143973422112513 -0.16169137261933833
|
||||
|
||||
10 0.5000000000 0.5000000000 0.5000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 35 : spinor index, minimum and maximum band indices
|
||||
-9.6090976573775703E-016 -7.9306999032071543E-016 -1.0884139049115142E-015 1.8137955089534628E-015 4.3196774144329734E-014 -4.2675769622482869E-014 1.4577104082751026E-014 0.44290618030066919 0.23393954269401590 -0.23794156680914444 1.0344379085108973E-014 -7.0384813372795277E-015 -1.1281076245165290E-015 -6.7514689555031515E-015 -1.3367842359317406E-014 -1.1119867562211394E-014 -0.25834866649246019 -0.12348978399677524 0.33241007660736616 -5.2929159859227148E-016 -1.8095251906550928E-017 -1.3027264825250408E-015 3.7212085324217199E-016
|
||||
-5.7553553031535612E-016 0.11787359137660050 -0.22902061892504846 -0.31810486495081436 -8.5232860370010893E-016 9.2970867338768581E-015 1.8403085790255947E-015 2.0748612362069468E-002 0.20054233754220854 0.23579096387239565 -3.5117714851854837E-003 -2.5557322144626089E-003 1.2906806678948599E-003 -1.6555731314507091E-015 -1.1418237020815925E-015 -2.5146466919873680E-015 -0.15718249510508903 0.35905779462712051 1.1227341639563383E-002 -6.3766271749154153E-016 0.26517658758355633 -7.8047468857780043E-003 0.10983896260361228
|
||||
6.8460208677910078E-016 3.2388764815756699E-002 -4.9548142902711638E-002 4.7673984444079512E-002 -1.0117517992906410E-014 -1.2521626026753508E-014 -3.6256873658134919E-015 1.1714912893923124E-014 -5.7077823370499381E-016 4.8298225228254887E-015 7.0062142229772695E-002 -0.51989744351370559 -0.83884142550776986 -9.5571804291755075E-014 -4.0905270195635705E-014 -1.8184349476049411E-015 1.8640796371760526E-014 7.9377693654181236E-015 -1.0583005825848257E-014 3.5186621342346155E-015 1.1533917796756193E-002 0.12192270099666316 -1.9182165344252468E-002
|
||||
5.5686000943504991E-016 -0.11787359137660039 0.22902061892504841 0.31810486495081425 7.1043370388754984E-016 -9.2119279876488925E-015 -1.8970938090153426E-015 -2.0748612362069489E-002 -0.20054233754220832 -0.23579096387239543 3.5117714851855175E-003 2.5557322144626193E-003 -1.2906806678948230E-003 1.7103209586505589E-015 1.0677386216662871E-015 2.4290718113012938E-015 0.15718249510508908 -0.35905779462712073 -1.1227341639563369E-002 6.5450523080516797E-016 -0.26517658758355611 7.8047468857779505E-003 -0.10983896260361239
|
||||
-1.0095233722413034E-015 -9.0520579799778951E-016 -9.0149429126016861E-016 2.0554704280470314E-015 4.3236708458403046E-014 -4.2633083746874961E-014 1.4633898285358406E-014 0.44290618030066931 0.23393954269401573 -0.23794156680914449 1.0386445077800640E-014 -7.0273092028700270E-015 -1.1392907435103911E-015 -6.8368856927672851E-015 -1.3315054829376373E-014 -1.1148308192470184E-014 -0.25834866649246008 -0.12348978399677529 0.33241007660736627 -6.6683833207880084E-016 -2.1946939684082931E-016 -1.2897660264032080E-015 2.4205899097806196E-016
|
||||
|
||||
-0.30316956777566845 2.1031926655559246E-015 -1.0206403442603915E-015 3.6380097960343725E-017 -1.3378259287844401E-015 -1.3645751878309607E-016 5.6794560199675842E-015 3.9959908719942288E-015 -4.1486652087883409E-015 2.3250002636080491E-015 1.4668058335020674E-014 -3.7350599533114951E-014 -4.5063139286209663E-014 0.56386408659803555 0.12405895451875304 4.6004285161164989E-016 -1.3615422310465523E-014 -3.7336561789856313E-015 3.3146091998653961E-015 0.27341339040952017 2.6793509997366284E-015 -2.5870066343165858E-015 -6.3024328281404833E-015
|
||||
-1.5037561946367740E-015 0.35102429290125975 0.20949135641032662 -2.0752106513235030E-002 -8.4666698840429035E-015 -2.2175158000683770E-014 4.7799922950581763E-015 0.18552132561445239 -0.19722849767076311 0.15141951708583451 2.8451134442335720E-003 -2.8860645846945205E-003 2.0263571761083839E-003 3.6033283751194797E-015 -5.6976587028164029E-015 -9.2127310747002367E-015 0.27520102227892734 0.11247847408106257 0.25567142987685526 -1.0357876859483869E-014 0.10682582642013935 -5.1254633325516108E-002 -0.26154414494415545
|
||||
-3.6037215065502848E-018 -2.2732412744933202E-017 -6.3271145664699829E-018 9.9041471385535030E-018 2.7154263105869474E-018 3.1856892437218341E-019 -1.8195531042336667E-017 1.6347165475454106E-017 2.6107134128322959E-017 4.6993175722176159E-017 -1.8639512642666076E-016 -1.0346464267372375E-016 1.1913992732146223E-016 9.8086618095530471E-018 2.2173168169971846E-017 -3.7271466494248829E-018 1.1498065189830044E-017 -1.8222636496060930E-017 -5.7698267833888817E-018 4.6298404530363047E-018 -5.7193886565987531E-017 -2.4609182429090144E-017 1.7211992231610629E-017
|
||||
-1.2501328545300816E-015 0.35102429290125964 0.20949135641032635 -2.0752106513235107E-002 -8.4777793300080649E-015 -2.2140581471322190E-014 4.7525030770093179E-015 0.18552132561445228 -0.19722849767076295 0.15141951708583445 2.8451134442334723E-003 -2.8860645846944988E-003 2.0263571761083839E-003 3.3532445084531858E-015 -5.6352116886318288E-015 -9.2624039177211789E-015 0.27520102227892757 0.11247847408106257 0.25567142987685548 -1.0580201521996440E-014 0.10682582642013949 -5.1254633325516080E-002 -0.26154414494415523
|
||||
0.30316956777566845 -2.1101546572853010E-015 1.0181147985351849E-015 -1.3001387937276225E-017 1.3442671954596284E-015 1.3694072537514727E-016 -5.6671120674851725E-015 -4.0527085571631511E-015 4.1002497308218286E-015 -2.4066083460690376E-015 -1.4600390749713034E-014 3.7417612323979955E-014 4.5030095559878112E-014 -0.56386408659803555 -0.12405895451875296 -4.5696836625402448E-016 1.3620859846203534E-014 3.8198215457752802E-015 -3.3748226115775725E-015 -0.27341339040952006 -2.6656287004229948E-015 2.5870607290212935E-015 6.2890973679610565E-015
|
||||
|
||||
141
test/python/elk/elk_equiv_convert/WANPROJ_L02_S02_A0003.OUT
Normal file
141
test/python/elk/elk_equiv_convert/WANPROJ_L02_S02_A0003.OUT
Normal file
@ -0,0 +1,141 @@
|
||||
10 5 5 : number of k-points, lmmax, reduced lmmax
|
||||
1 0.000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
-0.35355339106208761 -3.2546777325220912E-002 -0.30978095975867992 -2.5245545816884214E-015 2.7789294985315096E-016 9.6732083868646589E-016 -8.7968383542673552E-016 -3.8688099959193171E-015 7.0170571796622620E-015 0.46279853615677707 -0.14875253991675932 0.20412414248340222 -5.2184626444027837E-015 -6.2253010453758230E-015 -3.9991776355960965E-015 4.0446136687545442E-015 4.1701997254163291E-015 -3.8868322731550654E-015
|
||||
-2.2779199142823789E-015 1.6334815183198351E-015 -2.5284525810727978E-015 0.27217840361937268 9.1868669978436637E-002 -0.13868271859618295 0.57402871337231509 0.25708539822326004 5.1422892062146515E-002 2.8317565958428544E-015 4.0833893736120832E-015 -1.4418142164519735E-015 7.3705827549803773E-015 -5.2091942613557967E-016 -3.7163799253698668E-015 -1.3856117787197231E-016 -4.5110467377934255E-017 -4.5834739856387982E-016
|
||||
-0.28867513497758779 -0.35605080844541648 0.58808794056160041 -3.1623340913035306E-015 -6.9746249273524073E-015 -1.1707001693723002E-014 1.5653792293773396E-015 2.7441299889544886E-015 -4.4163049282430982E-015 0.25261168276118323 -0.36088004984044897 -0.49999999326757077 1.1495989203318294E-015 1.7658394205618081E-014 1.6291204540529029E-015 -2.5758705719807430E-015 -3.1096316342248137E-015 5.1952352178423925E-015
|
||||
2.2746056624510410E-015 -1.6427153547993166E-015 2.5268095992576667E-015 -0.27217840361937268 -9.1868669978436637E-002 0.13868271859618295 -0.57402871337231509 -0.25708539822326004 -5.1422892062146515E-002 -2.8349208797332125E-015 -4.0772487553433107E-015 1.4480791539928126E-015 -7.3685239275028357E-015 5.2404464792317810E-016 3.7059728467501455E-015 1.0998017668798663E-016 4.8787369911526204E-017 4.5865779833285888E-016
|
||||
-0.35355339106208739 -3.2546777325220926E-002 -0.30978095975867992 -2.5110416880438659E-015 3.2675709517450928E-017 1.0007786118299799E-015 -8.0749845574679597E-016 -3.9777898570021119E-015 6.9658208781399132E-015 0.46279853615677696 -0.14875253991675938 0.20412414248340227 -5.2063994662917720E-015 -6.1345874613286112E-015 -3.8129114498995326E-015 4.0321792410398663E-015 4.1556994283386717E-015 -3.8960783758045161E-015
|
||||
|
||||
-2.0923184493129920E-016 -5.4021123043971228E-016 7.9900716129143370E-016 -0.18240438682393781 0.39582659572431617 -9.5775970229586532E-002 9.3319309548727913E-002 -0.19632098255131855 -6.0220362762129338E-002 -3.0248463369017150E-016 -2.1129108080836467E-015 6.4460355242301571E-015 -0.13074311450246506 0.14682908998195010 0.45972540610106521 1.2041191977528690E-015 1.5485874398155774E-015 -2.3334866436674189E-015
|
||||
6.7719307783004747E-016 1.1527618912126145E-014 -2.1070016576230227E-015 -0.14450508108107785 -0.16102287141699875 -0.39027299049654535 8.5353521042086638E-003 -6.2381546554534192E-002 0.21659317678470075 -4.9361166787003825E-015 -8.6507941537921652E-015 -1.2683782956078271E-014 8.0484301119980048E-002 -0.46299310304530916 0.17076198779360777 -8.6673473608492218E-015 1.4398573805536663E-015 2.0086377590387653E-015
|
||||
-1.7110771305802247E-017 1.7322151248521794E-016 1.3492186413354969E-016 8.8530603251545069E-017 -6.8225330047948104E-017 -4.4305484560929795E-018 1.7423100817883676E-016 -8.9944226147474575E-017 -2.8094831942384446E-017 -8.2345277791275226E-017 -7.1859108836871814E-017 4.7328925609615246E-017 -1.1637988253657670E-016 3.6259174711246344E-017 1.5700686145091361E-016 1.7595932629289055E-017 9.8309559779329789E-017 -1.4307900876970518E-017
|
||||
5.6121699661127505E-016 1.1423433572960887E-014 -2.1388133707139348E-015 -0.14450508108107757 -0.16102287141699881 -0.39027299049654546 8.5353521042086534E-003 -6.2381546554534387E-002 0.21659317678470069 -4.7983986065756766E-015 -8.8418343338929145E-015 -1.2742642013360508E-014 8.0484301119979909E-002 -0.46299310304530916 0.17076198779360760 -8.6981553570841849E-015 1.4398573805536667E-015 2.0244750944108769E-015
|
||||
2.2705483012107563E-016 3.3267293549241285E-016 -6.6965984568904086E-016 0.18240438682393781 -0.39582659572431605 9.5775970229586560E-002 -9.3319309548727747E-002 0.19632098255131861 6.0220362762129408E-002 4.2621047892041633E-016 2.2729029597319299E-015 -6.4287878758343550E-015 0.13074311450246490 -0.14682908998195010 -0.45972540610106499 -1.1665152522182259E-015 -1.6285852323506929E-015 2.3083099162614231E-015
|
||||
|
||||
2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
0.23851989247187286 -0.16335408287494024 0.29830595886139560 -1.6359989805984341E-014 -7.8453024835500490E-014 -9.9529659010508168E-015 -2.0947225105179962E-017 -3.1874290961577284E-017 5.5128452731305524E-015 7.3177060092559240E-002 1.0652106573076319E-014 -2.8180862692633196E-014 -0.53485401572993563 -0.15934702249919933 0.10306349083183337 -2.6457453852412831E-015 -8.2046025520362983E-016 -1.0455021029630195E-015
|
||||
8.3633808662635267E-016 -1.4644673056634492E-015 7.1921778089233591E-015 1.0132635355487505E-014 1.0066144411078720E-014 0.26804083281328045 -1.7054567384860777E-014 9.7227561287815090E-015 0.65433485658150647 -1.0268874752539038E-014 3.9552464622502229E-015 -1.3769721604498195E-015 3.7948393796890003E-015 4.6865699416130864E-015 1.8332650728208617E-015 2.6816689331829017E-015 -1.1744626556673049E-016 -9.0274834630159548E-016
|
||||
0.19475067668651894 -0.13337805014797077 -0.73069738644208793 3.7439392281064531E-014 1.9057419566855792E-013 1.8502223975700491E-014 1.5624890859685887E-015 4.1443928921239565E-015 1.1399598351180468E-015 5.9748819367908303E-002 6.7468732645431390E-016 -1.4602353153032075E-014 -0.43670647513889110 0.39031889715503271 -0.25245296364807629 -5.6658279295875066E-015 2.8702688541908328E-015 -6.2663206942027530E-016
|
||||
-8.7285505836909767E-016 1.4476923908636179E-015 -7.1961127535190560E-015 -1.0129015076484381E-014 -1.0095356926788198E-014 -0.26804083281328045 1.6992702122992561E-014 -9.6924419709225080E-015 -0.65433485658150647 1.0242189204015464E-014 -3.9548128341723243E-015 1.4658113409285155E-015 -3.8024428867163111E-015 -4.7005589427221344E-015 -1.8764544580067196E-015 -2.6759716823297410E-015 1.1710053626868602E-016 9.0668414604200717E-016
|
||||
0.23851989247187314 -0.16335408287493997 0.29830595886139560 -1.6134394208781446E-014 -7.8473510590076633E-014 -9.9718071983380155E-015 2.1496700189798865E-017 8.9913609167290477E-017 5.2497453075826192E-015 7.3177060092558907E-002 1.0591823709126940E-014 -2.8134880559534999E-014 -0.53485401572993563 -0.15934702249919971 0.10306349083183351 -2.6543466145937647E-015 -9.2834314751766835E-016 -1.0654347162267806E-015
|
||||
|
||||
-1.6834735702811065E-015 -4.6431076188526802E-015 -1.1321267999238784E-015 0.36946837129096310 -6.2879087185932964E-002 -1.2951583630146490E-014 -0.25530029497482593 -0.36823804288610062 -2.4581504420911916E-015 -8.9739599065846855E-015 0.33610166801457780 -2.0308736116055014E-002 3.8521035689290296E-015 -2.9152121478307622E-015 -4.3462035991713999E-015 2.8372130642113304E-015 0.19750673498544205 7.9850795343241396E-002
|
||||
2.9141560367370474E-016 1.4153429090207908E-015 -9.9562701706166781E-014 -6.2879087185935517E-002 -0.36946837129096866 1.7865774244489181E-014 0.36823804288610701 -0.25530029497483181 1.3065732169662935E-014 1.0378810905561704E-015 2.0308736116054226E-002 0.33610166801456065 -1.5464005298597111E-014 -7.8196531162331823E-015 -5.4250670932839421E-015 -3.3214026928414823E-015 7.9850795343240355E-002 -0.19750673498543875
|
||||
1.1801470802939879E-016 2.0198388496865259E-016 2.5022836166398837E-017 5.2783398473494943E-017 2.2318165297339331E-017 -4.1619146105116421E-018 6.3154563248570135E-017 -3.1366762514754407E-017 6.4932824523185511E-017 -1.0856635129548702E-016 1.4215029873962527E-016 -7.4991315468453890E-018 -1.5451433713961077E-016 -3.6123435444731620E-017 1.4640456997871943E-016 1.4320042398254324E-016 -4.9123423749550587E-017 9.4571552847024638E-017
|
||||
1.5673190910078042E-016 1.6341217408741235E-015 -9.9701325250056905E-014 -6.2879087185935822E-002 -0.36946837129096821 1.7513804557554634E-014 0.36823804288610712 -0.25530029497483192 1.3204184198919701E-014 1.1579978310223756E-015 2.0308736116054060E-002 0.33610166801456065 -1.5431867915806319E-014 -7.8057040791672743E-015 -5.5530893320051446E-015 -3.2869824387718173E-015 7.9850795343240438E-002 -0.19750673498543897
|
||||
1.6341259240005408E-015 4.3974057210544780E-015 1.4119624130329258E-015 -0.36946837129096310 6.2879087185932991E-002 1.2792485444067593E-014 0.25530029497482604 0.36823804288610074 2.2867592377023920E-015 8.9951607411347337E-015 -0.33610166801457780 2.0308736116055048E-002 -3.6887670889378271E-015 3.1086627348109371E-015 4.3150355428112778E-015 -2.8123450500273839E-015 -0.19750673498544205 -7.9850795343241396E-002
|
||||
|
||||
3 0.5000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 29 : spinor index, minimum and maximum band indices
|
||||
0.10727869850284250 1.7989456817175405E-015 -1.8798124446341496E-015 4.2440847905748753E-015 5.2515105561567130E-015 6.0339456555011154E-015 -0.35355339193928503 -2.8991773212667946E-015 2.1987733961822992E-015 -3.7055259893511361E-016 1.1457058864057563E-014 1.9106768327542833E-013 -1.2786727656399493E-013 0.60290238904321192 -1.4844434836219403E-014 5.2515066066250856E-015 -2.9888635072044166E-015
|
||||
2.1694794653798361E-016 4.2253613074566517E-016 -5.6836537634951949E-016 -1.9870403708433723E-015 -2.3226267233617917E-015 -1.2998282847018640E-015 -7.3475728804949936E-017 4.2131748482695248E-016 -8.2730369305701995E-015 -0.70710677950423839 5.7075066651200802E-014 -6.8650293985662819E-015 -6.9865623794104590E-015 -5.3670387934120009E-016 2.0695928927779840E-015 -1.1580274442521822E-015 4.4682408894799971E-015
|
||||
8.7592690533946874E-002 -5.3093912934474088E-015 1.1213623228996331E-015 -9.3483973029722692E-015 -1.5974240557026374E-014 -1.4047690985835319E-014 0.86602540708144748 6.4203856726636300E-015 -3.0601112161493815E-015 -3.1031494514604202E-016 -1.0861398494917590E-014 1.6210700994608538E-013 -9.8680951902094114E-014 0.49226773928695911 -7.2106691640342404E-015 4.6679545918767676E-015 -3.4232735203051944E-015
|
||||
-1.6922784171623113E-016 -4.3217229618806279E-016 5.4772463436328039E-016 1.9921562061151708E-015 2.3219342756947524E-015 1.2906141654114850E-015 3.7684458919137918E-017 -4.2506566499079322E-016 8.2524219396690892E-015 0.70710677950423839 -5.7081042843297984E-014 6.8666414812781318E-015 6.9861304954489783E-015 6.3417614963850438E-016 -2.1055967158097554E-015 1.1305505064674796E-015 -4.4505017738372251E-015
|
||||
0.10727869850284252 1.7744943372467681E-015 -1.8800769875192140E-015 4.2106976806720503E-015 5.2093237553465278E-015 6.0114674653964494E-015 -0.35355339193928503 -2.8948632224755722E-015 2.1865614086319648E-015 -5.4558340296354903E-016 1.1487560822916535E-014 1.9107655115439924E-013 -1.2784677369787619E-013 0.60290238904321192 -1.4877338158310315E-014 5.2710282135173986E-015 -3.0325077546541887E-015
|
||||
|
||||
2.7022413469932757E-016 -6.6627724123093437E-016 4.9795259189928021E-016 -9.1311459710343181E-015 6.7675113776341169E-016 -1.8701580137843452E-015 -4.7571435675949193E-015 0.35703150750438750 -0.61035114436953397 7.2935858490013078E-015 -1.6180076868305745E-014 -8.6896388978327568E-015 -1.4627759195802024E-016 1.0249414260599744E-015 9.6055968967569852E-016 2.3776305611474998E-015 6.9808397603679069E-016
|
||||
-6.7128341713292430E-016 7.9430226714299801E-018 8.4048344529821641E-016 5.5323678941186996E-015 -1.8705545998647653E-014 2.3383231545094862E-015 3.1054770449491306E-015 -0.61035114436953442 -0.35703150750438667 3.8049180567252915E-015 -6.2681044517095620E-015 2.2419680855406884E-015 -4.1688418246161811E-015 3.6231524009429171E-016 8.3782160300983212E-018 -9.0019845382483568E-016 -1.5864349546866654E-015
|
||||
-1.8379520693454384E-017 1.4980947715615174E-017 -7.0183276835888267E-017 -2.6318668330962210E-017 5.9083015195558288E-017 -3.3214497034348299E-017 8.0998906362876662E-017 3.6592492995210763E-017 -3.2913416950268605E-017 -1.5566916155859944E-017 -9.1215874958762318E-017 -1.5788495607923337E-016 1.1752277534164440E-016 -1.1107537560686423E-016 6.9026477545431155E-017 -1.0541035790211686E-017 -3.6833932863584278E-017
|
||||
-6.7179438911102408E-016 3.8122693167827979E-017 9.4478206031719127E-016 5.4903888903996471E-015 -1.8929924682326539E-014 2.3084939311493150E-015 3.1830224339363080E-015 -0.61035114436953442 -0.35703150750438678 3.8085266007709003E-015 -6.3212837040834487E-015 1.9728472296149422E-015 -3.9170526763600368E-015 2.9568108159020559E-016 7.8985093008464924E-018 -9.5090051100220601E-016 -2.3080816404513171E-015
|
||||
-2.5501504303759614E-016 7.5086714281774887E-016 -5.1235710303153796E-016 9.1447635376137242E-015 -5.7505009912308558E-016 1.9214988091825239E-015 4.8990417176492139E-015 -0.35703150750438750 0.61035114436953419 -7.1804761301489576E-015 1.5825800620248497E-014 8.5423266844596752E-015 3.3907218437104200E-016 -9.4531996166598090E-016 -9.5651743330096881E-016 -2.4993048063938534E-015 -7.1336930489160698E-016
|
||||
|
||||
4 0.2500000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 14 31 : spinor index, minimum and maximum band indices
|
||||
0.10664439699493711 0.13646096081739412 -0.23132423025496029 0.19048016416977812 -7.5338406661746959E-002 0.20172178055856108 0.22971501729309890 0.13027053168308111 2.0207532865832753E-002 -0.10216409900483138 0.16653768920901080 0.24713241589661056 0.20729207179748521 6.5874736276513496E-002 0.27179186582047654 0.10517532597287561 -0.15490024040688671 -9.0628456658291195E-002
|
||||
6.9683181103421976E-002 7.6662804281788233E-002 9.1514458783490502E-002 -0.21864226248564161 -0.25243653980424569 0.13161013086480799 0.23442391266289256 -0.24498815651789732 0.21199919897834749 0.32716771586162308 -0.12084053362393868 -6.0236373860102228E-002 -1.9710060783900234E-002 -2.1671411373276293E-003 2.5299380125083031E-002 -5.2086528952219144E-002 -0.23552176702419636 -8.7398843670844203E-002
|
||||
0.21917915180930989 -0.10521194049972728 0.11971337591323719 -1.0557299556372325E-014 0.26957378961877099 4.9780548709259503E-015 -5.0485762591874444E-015 -0.18005168284774115 0.25108649257725335 4.2684926297696964E-015 -2.6741327388989689E-015 0.29367819419108149 -2.0792911944423707E-002 -0.33719196101369997 -1.9433258690993890E-014 0.22689736159127979 8.1034210807574836E-002 4.9872273687535109E-016
|
||||
6.9683181103419034E-002 7.6662804281787289E-002 9.1514458783481509E-002 0.21864226248567126 -0.25243653980422470 -0.13161013086481732 -0.23442391266289317 -0.24498815651789266 0.21199919897834582 -0.32716771586162197 0.12084053362394320 -6.0236373860089960E-002 -1.9710060783899318E-002 -2.1671411373304543E-003 -2.5299380125077015E-002 -5.2086528952224653E-002 -0.23552176702419864 8.7398843670843315E-002
|
||||
0.10664439699493897 0.13646096081739284 -0.23132423025496512 -0.19048016416977595 -7.5338406661758783E-002 -0.20172178055856368 -0.22971501729309851 0.13027053168308106 2.0207532865836500E-002 0.10216409900483951 -0.16653768920902479 0.24713241589659196 0.20729207179749776 6.5874736276520074E-002 -0.27179186582047399 0.10517532597284630 -0.15490024040688749 9.0628456658293083E-002
|
||||
|
||||
0.10664439699493901 0.13646096081739295 -0.23132423025496504 -0.19048016416977595 -7.5338406661758672E-002 -0.20172178055856396 -0.22971501729309851 0.13027053168308109 2.0207532865836611E-002 0.10216409900483983 -0.16653768920902468 0.24713241589659182 0.20729207179749762 6.5874736276520074E-002 -0.27179186582047365 0.10517532597284630 -0.15490024040688741 9.0628456658293166E-002
|
||||
-6.9683181103419117E-002 -7.6662804281787345E-002 -9.1514458783481509E-002 -0.21864226248567156 0.25243653980422465 0.13161013086481746 0.23442391266289300 0.24498815651789266 -0.21199919897834582 0.32716771586162180 -0.12084053362394341 6.0236373860089940E-002 1.9710060783899409E-002 2.1671411373303706E-003 2.5299380125077015E-002 5.2086528952224632E-002 0.23552176702419872 -8.7398843670843232E-002
|
||||
0.21917915180930983 -0.10521194049972726 0.11971337591323725 -1.0620349448594105E-014 0.26957378961877099 4.9526143553028293E-015 -5.1282918622675578E-015 -0.18005168284774101 0.25108649257725346 4.2282828690434332E-015 -2.6784574067281432E-015 0.29367819419108138 -2.0792911944423374E-002 -0.33719196101370003 -1.9418811565413104E-014 0.22689736159127985 8.1034210807574808E-002 4.0828520235930789E-016
|
||||
-6.9683181103422032E-002 -7.6662804281788205E-002 -9.1514458783490502E-002 0.21864226248564186 0.25243653980424585 -0.13161013086480813 -0.23442391266289239 0.24498815651789732 -0.21199919897834749 -0.32716771586162280 0.12084053362393891 6.0236373860102277E-002 1.9710060783900262E-002 2.1671411373277330E-003 -2.5299380125083010E-002 5.2086528952219151E-002 0.23552176702419628 8.7398843670844148E-002
|
||||
0.10664439699493709 0.13646096081739417 -0.23132423025496043 0.19048016416977828 -7.5338406661746876E-002 0.20172178055856146 0.22971501729309901 0.13027053168308120 2.0207532865832906E-002 -0.10216409900483173 0.16653768920901080 0.24713241589661047 0.20729207179748518 6.5874736276513468E-002 0.27179186582047621 0.10517532597287559 -0.15490024040688669 -9.0628456658291195E-002
|
||||
|
||||
5 0.5000000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
-7.4675576172775857E-002 -5.5301829421209882E-016 -6.9519612803232239E-002 3.2046162081624024E-015 4.6342961779655958E-015 -0.20666839250091398 -5.0085056767283570E-014 -0.29038858172151982 -0.41002051219054808 2.1784326341033307E-015 -0.24602745088752354 -2.9733360322086446E-014 -9.0707950887744240E-015 -6.1259570789353111E-015 3.4215135268588001E-014 0.27801917388919883 0.19791754593334707 0.13206395596410356 -3.1174361852657758E-015
|
||||
4.6112725335686694E-017 -8.4161585762669619E-002 3.4362228541829964E-015 -2.3322034889018500E-002 -0.25768849940128907 -8.2343843233988556E-015 -0.39950486854408024 6.4331756010208139E-014 1.0501726242533283E-014 0.31368825249258991 -1.5033993771023877E-014 0.12895278486535744 -0.29188407751696471 -9.9179142234727929E-002 -5.9292061049156165E-002 4.3858864883606948E-015 -2.5919984680538853E-016 -5.8488090670354211E-015 -0.22975616354095360
|
||||
-3.8162882667451520E-002 4.8447528766880775E-016 0.12670382527431048 6.5767954683409497E-015 2.0583393129545708E-015 -6.0271416851143320E-016 7.3411080314236589E-014 0.44982152516266410 -1.1061124434186693E-014 -2.5117848976534262E-015 -0.44685136110170498 -4.3051961161464691E-014 -5.4347439273962160E-015 7.9849887462004537E-015 1.8736533598599955E-014 0.19410444241492233 8.5567363464304684E-016 -0.20687595000317696 5.3131666215908675E-015
|
||||
4.0230840754591458E-016 -8.4161585762671090E-002 5.2369930924899016E-015 -2.3322034889037901E-002 0.25768849940127864 7.5074791437900905E-015 -0.39950486854409312 5.7986545695748937E-014 2.7190369659865099E-015 -0.31368825249257337 -1.7038729326595323E-014 0.12895278486534156 0.29188407751670359 -9.9179142235555212E-002 -5.9292061049139248E-002 1.1926341818136583E-014 -3.6023310415756289E-016 -7.6562890818891797E-015 -0.22975616354095099
|
||||
-7.4675576172775857E-002 -9.2869348329308848E-017 -6.9519612803231073E-002 -7.8850151997872061E-015 -6.3081942875509905E-015 0.20666839250091576 -3.7835385553835024E-014 -0.29038858172150150 0.41002051219055641 -5.6019358998097917E-016 -0.24602745088752603 -2.8378377387927572E-014 -1.9169431002938233E-015 5.0570240485437852E-015 2.7921015242261863E-014 0.27801917388919817 -0.19791754593335173 0.13206395596410361 -2.5301440899933130E-015
|
||||
|
||||
-7.4675576172775884E-002 -1.0108370769519666E-016 -6.9519612803231212E-002 -7.8934596573401491E-015 -6.4987795589948914E-015 0.20666839250091565 -3.7847640502318667E-014 -0.29038858172150162 0.41002051219055657 -5.6844978299979677E-016 -0.24602745088752606 -2.8399977472558585E-014 -1.9506018028642382E-015 5.1239860081373272E-015 2.7921994179769164E-014 0.27801917388919828 -0.19791754593335184 0.13206395596410364 -2.5562204003595512E-015
|
||||
-4.5220333274009388E-016 8.4161585762671021E-002 -5.1703439150732974E-015 2.3322034889037762E-002 -0.25768849940127853 -7.3410821572461128E-015 0.39950486854409312 -5.8048106270980603E-014 -2.5495840747778031E-015 0.31368825249257365 1.7060825001960728E-014 -0.12895278486534145 -0.29188407751670348 9.9179142235555254E-002 5.9292061049139221E-002 -1.1739943035254217E-014 2.7908050302309638E-016 7.6561347441439029E-015 0.22975616354095091
|
||||
-3.8162882667451478E-002 4.8155235774018100E-016 0.12670382527431057 6.6316871613845669E-015 2.4932187566253731E-015 -4.9688743251223616E-016 7.3518011058351306E-014 0.44982152516266388 -1.1022972490924273E-014 -2.3385784665409819E-015 -0.44685136110170531 -4.3033343950397611E-014 -5.4999724040054062E-015 7.6958581189566107E-015 1.8723801881545973E-014 0.19410444241492214 7.6161907972177547E-016 -0.20687595000317693 5.2492167349104607E-015
|
||||
8.5858497785291402E-018 8.4161585762669633E-002 -3.5498234834186131E-015 2.3322034889018604E-002 0.25768849940128896 8.1325280287122729E-015 0.39950486854408013 -6.4238229721513410E-014 -1.0656990532200511E-014 -0.31368825249259019 1.5011561437630562E-014 -0.12895278486535749 0.29188407751696460 9.9179142234727777E-002 5.9292061049156165E-002 -4.4921427025917859E-015 3.2017649589796224E-016 5.9372140325326310E-015 0.22975616354095374
|
||||
-7.4675576172775829E-002 -5.7013351011190487E-016 -6.9519612803232267E-002 3.1809980608096586E-015 4.7284513946255635E-015 -0.20666839250091393 -5.0121180544639617E-014 -0.29038858172151993 -0.41002051219054791 1.8668133958368456E-015 -0.24602745088752329 -2.9817504540829456E-014 -8.9177937658637540E-015 -6.1300777549934848E-015 3.4124734576626982E-014 0.27801917388919872 0.19791754593334701 0.13206395596410347 -3.1787298278471224E-015
|
||||
|
||||
6 0.5000000000 0.5000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
2.0988940668042896E-016 -7.1370260998855014E-016 -1.3291726442270607E-015 -1.4900276609809991E-015 4.6145442473047718E-015 0.50000000545036805 1.2195908041858878E-014 -7.4548562308722945E-015 4.0135492644052975E-015 -6.8559541400974769E-015 1.1629643338247020E-014 -2.1382969179928000E-015 3.4283089748721269E-015 5.0110939726724438E-015 2.4979066886952110E-014 -0.49999999776249493 -1.3835928917625115E-014 1.1286230501606932E-016 3.7091632065506609E-016
|
||||
3.5036101751216567E-015 -0.15543921430939375 -0.23946359920353977 -2.7777847973620948E-015 2.5113271940500598E-015 7.8905556448552331E-015 -0.44055198518947136 2.3643821228940924E-002 -1.7782692936108464E-015 -1.5899875821176611E-015 6.4860160819316706E-015 5.1098027545306748E-002 -1.7673470272561928E-002 3.1841943809934636E-015 9.2221619998924932E-016 -2.5317308463338996E-015 -8.0556901148954873E-016 -0.29475967720669227 0.36612037341941811
|
||||
-1.7079420681481579E-017 -4.0238755659539675E-017 4.3689550130127674E-017 -4.1981213314926278E-017 2.1541145517500197E-017 -2.8629277284921737E-017 -8.2934541120153668E-020 -9.4343360757528084E-017 3.6429083325177799E-017 1.2165117876379244E-016 -4.9342453566401184E-017 1.3001560603251282E-018 -4.1833484725398420E-017 -9.0455197359846050E-017 -1.4044466550255702E-016 -3.7030476388160996E-017 3.0136679083215372E-017 5.3834512468351325E-017 1.0719116128578307E-016
|
||||
3.5466006310930429E-015 -0.15543921430939370 -0.23946359920353988 -2.7890959103137105E-015 2.4882151552706745E-015 7.7731189245842015E-015 -0.44055198518947114 2.3643821228940973E-002 -1.7793763643235849E-015 -1.4728722136539659E-015 6.4147250273455447E-015 5.1098027545306970E-002 -1.7673470272561762E-002 3.1575781284901962E-015 9.7784562924810640E-016 -2.3221298813683374E-015 -8.7319615436512304E-016 -0.29475967720669249 0.36612037341941811
|
||||
-2.3394837223529169E-016 7.0149205447576003E-016 1.3716996394267281E-015 1.4961850842124804E-015 -5.0094028837078371E-015 -0.50000000545036805 -1.2236735527429360E-014 7.3867245513398915E-015 -3.9426066841658382E-015 7.1356356732940119E-015 -1.1686135345565026E-014 2.2233203562483187E-015 -3.2446428085735104E-015 -5.0016688704221637E-015 -2.4945893234602072E-014 0.49999999776249504 1.3814583717565689E-014 -1.0159552974951587E-016 -3.4625264133767047E-016
|
||||
|
||||
-1.4885757598646608E-015 0.13702044745250461 -8.8941913372961687E-002 -1.7983837650708409E-015 2.6108018955547524E-015 5.2956008442961359E-015 2.4843118528266053E-002 0.46289832256591457 3.2612115433902742E-015 -1.6763744917151724E-015 -6.7956149528872497E-015 0.11206855105028063 0.32401570377612315 -5.8312784522069936E-014 5.7060909732221562E-015 5.3973844041088072E-016 2.1593270156225498E-015 -0.29236097937142447 -0.23537676175324929
|
||||
9.3167446844182813E-016 -6.8861850260691640E-016 -8.3107065555519734E-016 1.6088644453974575E-014 -0.50000000694786539 8.0813263237048235E-015 -2.0551728777588818E-015 5.8900645090084619E-015 6.0114224559769095E-016 -1.2784973523641836E-015 -1.6047884657502555E-014 -1.6551922518683839E-015 3.0322780537062586E-015 -3.6391487806896855E-015 -0.49999999581154447 -2.1149543533067162E-014 -2.4168781062621229E-015 -1.9944798597148138E-015 -2.5292837866116528E-016
|
||||
-4.3389105218690002E-016 -7.5943782863452172E-002 4.9296185220799066E-002 -1.6700456621963339E-015 -1.9021382036547970E-015 -2.5321510047940475E-015 -2.2475926944286618E-002 -0.41879077575496843 2.7718871881618869E-015 3.9309273349377848E-015 -1.1430283260749212E-014 0.28478524941852845 0.82337901356464338 -1.5825247048548505E-013 5.8527889764543999E-017 7.8066636763966899E-015 4.3581561145817512E-015 0.18573209779606131 0.14953096622834874
|
||||
-9.2925171493510510E-016 6.7453447499577784E-016 8.1612573709252365E-016 -1.6047690997500807E-014 0.50000000694786539 -8.1020246673813760E-015 2.0630669828307512E-015 -5.8744242391176541E-015 -6.0148051126329869E-016 1.2437795278653270E-015 1.6065746584511657E-014 1.6263641089431634E-015 -3.0561069067853070E-015 3.6517702658197327E-015 0.49999999581154447 2.1162730140091286E-014 2.4287512794453598E-015 2.0168302405001643E-015 2.0500373559385000E-016
|
||||
-1.4331388625125642E-015 0.13702044745250466 -8.8941913372961715E-002 -1.7303472517209806E-015 2.5836359559378967E-015 5.3390061238649347E-015 2.4843118528265970E-002 0.46289832256591446 3.1959696508553889E-015 -1.6788228277402681E-015 -6.7658788287431620E-015 0.11206855105028060 0.32401570377612315 -5.8163376404552371E-014 5.8293976027159251E-015 5.0744783005714419E-016 2.0567689687153860E-015 -0.29236097937142458 -0.23537676175324945
|
||||
|
||||
7 0.2500000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 31 : spinor index, minimum and maximum band indices
|
||||
-3.0852685414847696E-002 -0.11769139988839204 0.11472001441904196 8.7948364110409530E-002 -7.3122977081953588E-002 -6.5846667866181333E-002 0.35684296940821786 -0.25134145893721166 -0.25172802998775756 -9.8234355622492789E-002 -0.16757664651284387 -0.18337871863517610 -5.3779474842938151E-002 0.11968677646710421 -1.0890131728487957E-002 -0.23505616603486446 -3.2680804430661866E-003 -8.4730491501717478E-002 0.22272246038615887
|
||||
3.0852685414846755E-002 0.11769139988839539 0.12843609838302539 -6.6330725083839720E-002 7.3122977081965981E-002 -0.21847619210613450 0.28972545964753410 0.25134145893718801 0.25822383263413984 -7.9608052141808938E-002 -0.16757664651294235 0.13821509055932196 -0.13197187239828731 -6.3986644622814670E-002 0.10173115914045587 -0.23505616603485874 3.2680804430738589E-003 -8.4432684391115551E-002 -0.22283552759175881
|
||||
6.8430267761437942E-018 -5.5378870868062669E-017 -4.5554416890030748E-017 6.9065916427610607E-019 3.4948588050492120E-017 2.0136806404645781E-017 3.0918795269688913E-017 8.8139503823438933E-019 4.3441510543608157E-017 4.0828130684557679E-018 -2.4547816516904611E-017 1.1534073732130654E-016 2.0136242187781486E-017 -1.9059942037871712E-016 -1.2309723171429249E-016 1.0565281553344776E-016 3.6485017601823386E-017 1.4035804849911907E-016 -5.4374680724423799E-017
|
||||
3.0852685414846742E-002 0.11769139988839547 0.12843609838302533 -6.6330725083839748E-002 7.3122977081965981E-002 -0.21847619210613461 0.28972545964753410 0.25134145893718801 0.25822383263413984 -7.9608052141808910E-002 -0.16757664651294246 0.13821509055932202 -0.13197187239828720 -6.3986644622814670E-002 0.10173115914045598 -0.23505616603485879 3.2680804430738424E-003 -8.4432684391115495E-002 -0.22283552759175887
|
||||
3.0852685414847689E-002 0.11769139988839201 -0.11472001441904205 -8.7948364110409641E-002 7.3122977081953561E-002 6.5846667866181249E-002 -0.35684296940821775 0.25134145893721166 0.25172802998775745 9.8234355622492789E-002 0.16757664651284387 0.18337871863517605 5.3779474842938178E-002 -0.11968677646710416 1.0890131728487922E-002 0.23505616603486446 3.2680804430661459E-003 8.4730491501717561E-002 -0.22272246038615892
|
||||
|
||||
-2.8541570090579404E-002 0.11476651816463548 0.16628340859145058 -7.2746404973612899E-002 -0.28752182492762529 -4.7159416112684281E-002 -4.9490722583225746E-002 3.5552481463131537E-002 -8.1888901722657725E-002 0.18358418619663497 0.16620981176099561 0.15288630481686774 -5.5035207976761716E-002 0.32386955547625951 -0.30870846040478389 -0.11849458079680360 -0.16456379904936203 -0.11576553468959780 -0.12374035441000458
|
||||
-4.9468156272581242E-002 0.25775363973672522 -6.4149557576994492E-003 7.2155692114275360E-002 0.19112896773484092 0.21668134740912967 9.5283743575270211E-002 -0.16786220996282136 -0.15258301925458673 -5.5731880417453881E-003 -1.3394265628163451E-013 0.45678082291712685 -0.11106180119156744 -0.10060169173534449 6.1684985882016076E-002 4.0022118982010371E-015 -0.18186429698446846 -7.8615185385908358E-005 0.11761849391464339
|
||||
-2.3304094393266871E-002 9.3706469686404448E-002 -0.38209364090260450 -0.10543751272332746 -0.23476058699550456 -7.3108637963386430E-002 3.8280745912543698E-002 2.9028479558151007E-002 -4.4634702647949852E-002 -0.45864441798304478 -0.40712922905856486 0.13822380606265208 1.0145981715554893E-002 0.42471294383814073 9.3314621369161403E-003 0.29025126023714520 -0.13436577926828375 0.28383644063823910 -0.10078068467582202
|
||||
4.9468156272581242E-002 -0.25775363973672522 6.4149557576994231E-003 -7.2155692114275360E-002 -0.19112896773484087 -0.21668134740912967 -9.5283743575270183E-002 0.16786220996282142 0.15258301925458667 5.5731880417453587E-003 1.3395375616391793E-013 -0.45678082291712674 0.11106180119156744 0.10060169173534446 -6.1684985882016076E-002 -3.9844068506193215E-015 0.18186429698446846 7.8615185385940911E-005 -0.11761849391464339
|
||||
-2.8541570090579404E-002 0.11476651816463543 0.16628340859145052 -7.2746404973612927E-002 -0.28752182492762529 -4.7159416112684212E-002 -4.9490722583225746E-002 3.5552481463131565E-002 -8.1888901722657698E-002 0.18358418619663491 0.16620981176099550 0.15288630481686769 -5.5035207976761744E-002 0.32386955547625962 -0.30870846040478378 -0.11849458079680365 -0.16456379904936203 -0.11576553468959763 -0.12374035441000458
|
||||
|
||||
8 0.5000000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 33 : spinor index, minimum and maximum band indices
|
||||
-9.1968639714984818E-017 0.13223713796104683 -1.7489725973798960E-015 -0.37269666491678527 0.11772335725915492 -7.4431806397649883E-015 -0.15616778336697903 5.5668004481930569E-015 1.1859180174924376E-014 -0.29094536448380404 -0.10367286089468798 -2.3182558584559321E-015 -8.9688252421824420E-016 0.28884316529539261 -4.6340757284850882E-002 -2.1251214918677329E-015 -0.25309606317643113 8.8273344150309815E-016 -0.16182272335443110 -6.3788570173115433E-015 0.18478110166612216
|
||||
2.0180828959782523E-015 -0.13223713796104800 -7.8310334485372826E-016 -0.37269666491685655 -0.11772335725902140 -1.1668129380441868E-014 0.15616778336695319 -3.7074522261615057E-015 -3.6194035495216329E-015 0.29094536448378799 -0.10367286089470078 -3.1483430877203360E-015 1.6295734303584897E-015 -0.28884316529503506 -4.6340757287034080E-002 6.0753759960856056E-015 -0.25309606317642619 -3.9264416248795611E-016 0.16182272335443018 -4.3776168308293059E-015 0.18478110166612227
|
||||
-5.7656704874156938E-017 6.9926464997556274E-017 1.7496341963314939E-016 -8.9311629921032773E-017 2.0367071665004058E-017 -1.5404662923906319E-016 7.7602206606213424E-017 -2.2021399742290056E-016 -1.5241929409271663E-016 -8.3962074391517474E-017 7.8956833764838432E-017 2.1475749555939098E-016 2.2810228242683087E-016 1.1255702322114939E-016 -1.3838297248066586E-016 -1.9196273794234189E-016 -4.3684508498217851E-017 5.0938966248415946E-017 -3.2535521077070664E-017 -1.1984860350780496E-016 1.2780668432575810E-018
|
||||
1.9736495709694605E-015 -0.13223713796104794 -1.0474189488406486E-015 -0.37269666491685643 -0.11772335725902143 -1.1521561713388368E-014 0.15616778336695314 -3.3991099844225236E-015 -3.3814017374005098E-015 0.29094536448378799 -0.10367286089470083 -3.1227242474345908E-015 1.1651539431449075E-015 -0.28884316529503495 -4.6340757287034080E-002 5.9281340842351248E-015 -0.25309606317642641 -3.7536261648477770E-016 0.16182272335443007 -4.1306407196556854E-015 0.18478110166612222
|
||||
2.1928271551019112E-016 -0.13223713796104677 1.4233100799962843E-015 0.37269666491678527 -0.11772335725915503 7.6733767760598779E-015 0.15616778336697909 -5.4364032623761547E-015 -1.2586136833557545E-014 0.29094536448380415 0.10367286089468795 2.2897890075202641E-015 5.3431429267286409E-016 -0.28884316529539261 4.6340757284851090E-002 2.3792442148004486E-015 0.25309606317643102 -9.4929066430272187E-016 0.16182272335443104 6.6073162017508351E-015 -0.18478110166612216
|
||||
|
||||
-7.8767445281210366E-002 -9.0264443336107126E-016 -2.2811136466693107E-002 3.2169860873209335E-015 5.6632716486290015E-015 -0.16250488865088483 -3.8357665099453289E-014 -0.27230404480546255 -0.25650833739617773 1.3777270674229517E-014 -1.0290499860459751E-014 0.35728332367578736 -7.2877104835183490E-002 -3.6893947158024156E-015 -1.4747148392850572E-014 -0.40712481195347472 -4.4481548522037762E-015 0.16578468581336955 9.4155371351009368E-017 2.6904593698942356E-002 1.0436927173867637E-016
|
||||
-0.10039941777160637 3.0649046137458627E-016 0.25902890642513937 -4.3149848239472518E-018 -7.8122710077861844E-016 -4.8210959687417331E-015 4.0615486053287952E-014 0.34689014664232798 -5.1799636817665940E-015 -1.7206701838941207E-014 -7.3801763954897262E-015 0.49369857399780270 9.0609593331361912E-015 9.7055944356761283E-016 -3.6700019205792161E-015 0.19680253758336017 2.0927694371735846E-017 8.5045968431628033E-016 9.9942308307507426E-017 -0.14149798921914081 -3.4085556297587394E-015
|
||||
-6.4313349760521360E-002 -1.2922349805376365E-015 -1.8625214932132220E-002 -4.8302069914843686E-015 -1.2950777861802011E-014 0.39805405790247161 -2.7551440484367783E-014 -0.22233532155643754 0.62831454139029808 2.8848400059042379E-014 5.0578816701399303E-015 0.29172061220377399 0.17851172077756247 1.1664178496873341E-016 -9.9824827998690301E-015 -0.33241601697084899 -4.0040501005774991E-015 -0.40608788741040219 4.1378510199834872E-016 2.1967508766437414E-002 7.9921503344522961E-016
|
||||
0.10039941777160634 -3.4798732324791197E-016 -0.25902890642513937 -1.5748925354023712E-017 7.4908579979820364E-016 4.7294034692461488E-015 -4.0544578177477232E-014 -0.34689014664232787 5.1547434541231314E-015 1.7116805484073225E-014 7.3671321136328432E-015 -0.49369857399780281 -8.9864110489331199E-015 -9.8560414662573102E-016 3.6603204615629821E-015 -0.19680253758336022 1.7354703910160918E-017 -8.1195597429197902E-016 -1.2283468878628202E-016 0.14149798921914081 3.3402029826740089E-015
|
||||
-7.8767445281210366E-002 -8.9004272164435814E-016 -2.2811136466693204E-002 3.2345913177468402E-015 5.6794532742773946E-015 -0.16250488865088494 -3.8298257807499287E-014 -0.27230404480546233 -0.25650833739617773 1.3790025253780852E-014 -1.0181351845742461E-014 0.35728332367578747 -7.2877104835183462E-002 -3.6470308260758117E-015 -1.4691017664566960E-014 -0.40712481195347450 -4.4878473797786703E-015 0.16578468581336966 8.8460928046989057E-017 2.6904593698942433E-002 2.2128763303223311E-016
|
||||
|
||||
9 0.5000000000 0.5000000000 0.2500000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 32 : spinor index, minimum and maximum band indices
|
||||
-4.2919357168443007E-016 -1.1741611978670130E-002 -7.0376433096667315E-002 0.27906639912542469 -4.9009234430333794E-015 0.13666998309503753 0.27633074797620455 -5.3208183110166105E-002 1.5835025233804905E-002 -0.17928156226735287 -0.20433486212663890 -3.5955540993488681E-002 -0.27658205272168024 -3.4682397825663331E-014 -0.12239309061914989 -1.2068445369488021E-014 0.28852601509688902 0.23077697798401564 0.12546559545348179 9.5966743985641739E-016
|
||||
-0.15636419621863498 0.24810070537820123 -4.1393149467853253E-002 1.2896269174595365E-015 0.25657303699691969 -0.22101761122832592 0.10931274717529417 -4.3639311936492287E-002 -0.14663497317082777 -5.5211573000144279E-015 1.0580549803106619E-014 -5.7458483960558714E-002 7.4695767680152819E-003 0.35355339352695420 -1.8821679123873960E-014 9.2608941395823055E-002 1.2216800172319482E-014 0.15041594152579360 -0.27666976194133691 -0.16169137261933778
|
||||
2.7486283269114876E-016 7.3929419034501594E-003 4.4311537649259727E-002 -1.3634606568004318E-015 5.6284703953663534E-016 -7.9227692477495573E-002 -0.16018914341644908 0.40007082068534944 -0.11906310590885198 -5.5004141909652447E-014 -6.2511533081440194E-015 -6.3846260542386749E-002 -0.49112680025073507 -4.6925467497660820E-014 -5.2760072635712207E-015 2.9565273052653168E-015 -1.8364532475842408E-015 -0.18951088988395864 -0.10303062658987056 -3.6975508960753861E-017
|
||||
0.15636419621863404 0.24810070537820150 -4.1393149467853156E-002 -1.4761855767857825E-015 -0.25657303699692158 -0.22101761122832592 0.10931274717528795 -4.3639311936502612E-002 -0.14663497317082244 2.0063208838151050E-015 2.6368684473980654E-015 -5.7458483960598446E-002 7.4695767680788804E-003 -0.35355339352694609 2.5365574033453810E-014 -9.2608941395826108E-002 -6.5538359141549871E-015 0.15041594152579194 -0.27666976194133802 0.16169137261933994
|
||||
-3.0095681586431254E-016 -1.1741611978668760E-002 -7.0376433096664928E-002 -0.27906639912542658 -2.0664684512442452E-015 0.13666998309504524 0.27633074797619667 -5.3208183110116283E-002 1.5835025233787377E-002 0.17928156226736502 0.20433486212664839 -3.5955540993479744E-002 -0.27658205272167902 -1.2944292074416334E-014 0.12239309061914340 1.6495106982463016E-014 -0.28852601509689269 0.23077697798401697 0.12546559545347835 -4.4477957676427753E-016
|
||||
|
||||
2.9166600277299497E-016 1.1741611978668768E-002 7.0376433096664859E-002 0.27906639912542658 1.8886819772943729E-015 -0.13666998309504530 -0.27633074797619678 5.3208183110116526E-002 -1.5835025233787426E-002 -0.17928156226736497 -0.20433486212664842 3.5955540993479758E-002 0.27658205272167907 1.3268462238271758E-014 -0.12239309061914344 -1.6702601031093321E-014 0.28852601509689263 -0.23077697798401692 -0.12546559545347832 5.0090793380578515E-016
|
||||
0.15636419621863396 0.24810070537820156 -4.1393149467853128E-002 -1.4969487322894089E-015 -0.25657303699692180 -0.22101761122832603 0.10931274717528801 -4.3639311936502841E-002 -0.14663497317082244 1.9713027064651993E-015 2.6548116987783810E-015 -5.7458483960598439E-002 7.4695767680788569E-003 -0.35355339352694598 2.5439272611335027E-014 -9.2608941395826386E-002 -6.4468964951988526E-015 0.15041594152579194 -0.27666976194133808 0.16169137261934013
|
||||
-3.4493905138166287E-016 -7.3929419034501689E-003 -4.4311537649259609E-002 1.2213408186808444E-015 -5.8827734049651275E-016 7.9227692477495545E-002 0.16018914341644913 -0.40007082068534938 0.11906310590885190 5.5207531841107745E-014 6.2517500755981678E-015 6.3846260542386735E-002 0.49112680025073535 4.7114093687027339E-014 5.2342007483733471E-015 -3.1227333159332303E-015 1.9710677100692355E-015 0.18951088988395856 0.10303062658987056 4.9437819031986571E-017
|
||||
-0.15636419621863495 0.24810070537820128 -4.1393149467853239E-002 1.3595892171841721E-015 0.25657303699691991 -0.22101761122832597 0.10931274717529420 -4.3639311936492141E-002 -0.14663497317082788 -5.4104752198134561E-015 1.0529342995778593E-014 -5.7458483960558707E-002 7.4695767680153244E-003 0.35355339352695397 -1.8886922139693304E-014 9.2608941395823333E-002 1.2158940628077231E-014 0.15041594152579366 -0.27666976194133686 -0.16169137261933803
|
||||
4.1777735099675054E-016 1.1741611978670062E-002 7.0376433096667218E-002 -0.27906639912542469 4.8018018771991530E-015 -0.13666998309503758 -0.27633074797620466 5.3208183110166320E-002 -1.5835025233804940E-002 0.17928156226735292 0.20433486212663887 3.5955540993488709E-002 0.27658205272168029 3.4871809352772485E-014 0.12239309061914982 1.1886662501882596E-014 -0.28852601509688897 -0.23077697798401553 -0.12546559545348171 -9.9977436197897382E-016
|
||||
|
||||
10 0.5000000000 0.5000000000 0.5000000000 : k-point index, k-point (lattice coordinates)
|
||||
1 13 35 : spinor index, minimum and maximum band indices
|
||||
2.5649389975069041E-016 1.3403704365225845E-002 -2.6042514135376574E-002 -3.6172509186714344E-002 -2.8922515225985711E-015 6.9315912936181138E-015 1.7602693553526743E-015 1.8543819328658877E-002 0.17923226913852813 0.21073529916501901 -0.46957537092362955 -0.34173889378913791 0.17258294166539753 4.3735776863031043E-015 -1.2242724258029610E-015 -6.4817618718157512E-016 8.7935461696021233E-002 -0.20087423173287247 -6.2811159094605211E-003 7.2691289933186734E-016 -7.0105680039821719E-002 2.0633687647622083E-003 -2.9038518212956943E-002
|
||||
0.30316956777566928 7.2669225131559040E-016 -1.2807157757090229E-015 1.2342524202774093E-015 -3.1060057790735189E-015 2.8162631322752720E-015 2.8900266783608196E-015 1.0836102370825293E-015 -3.7991351654810353E-015 3.5147875200792124E-015 -1.4867691072348061E-015 -2.8914365794015884E-015 -2.2208946674366654E-014 0.38937024947919768 -0.42629114601623108 1.1373971899170704E-015 -6.9461016762200013E-015 -2.3216106321375762E-015 -1.1215836808582748E-014 -0.27341339040951795 -3.5396579412822839E-015 4.3652304077637167E-015 8.5964358965091647E-015
|
||||
3.8763628189665004E-016 1.0944078785975296E-002 -2.1263623750295967E-002 -2.9534730074531362E-002 2.5668392112363078E-015 -2.1373338259166104E-014 -2.1202133755620460E-015 -4.5422895237565174E-002 -0.43902760483054432 -0.51619395374702659 -0.38340668484703683 -0.27902863834887293 0.14091338179625060 3.8148145473103938E-016 -4.1100592099529710E-015 -5.3528996456431898E-015 -0.21539701145129755 0.49203937021909938 1.5385528993468340E-002 7.0332834401969925E-016 -5.7241048056126342E-002 1.6847335416214494E-003 -2.3709850836085997E-002
|
||||
-0.30316956777566928 -7.2540181166252237E-016 1.2644147197138716E-015 -1.2475063368927082E-015 3.1020357415640207E-015 -2.7878754580839625E-015 -2.8479604911321524E-015 -1.0645183824324150E-015 3.8044212468230514E-015 -3.4855738705022962E-015 1.4065627213967637E-015 2.8505344320356179E-015 2.2238813879823425E-014 -0.38937024947919768 0.42629114601623108 -1.0855106259146687E-015 6.9804968534692812E-015 2.3526953548922000E-015 1.1174862856900447E-014 0.27341339040951795 3.5332583743340512E-015 -4.4972240005274523E-015 -8.5830101177792057E-015
|
||||
1.8578157055717085E-016 1.3403704365225883E-002 -2.6042514135376463E-002 -3.6172509186714219E-002 -2.8922380828365444E-015 6.9883662832781433E-015 1.8383106664312804E-015 1.8543819328658954E-002 0.17923226913852824 0.21073529916501924 -0.46957537092362955 -0.34173889378913791 0.17258294166539753 4.4149066458936410E-015 -1.1450112785037180E-015 -5.6435032044732518E-016 8.7935461696021539E-002 -0.20087423173287292 -6.2811159094604881E-003 7.9068479375518901E-016 -7.0105680039821858E-002 2.0633687647621684E-003 -2.9038518212956908E-002
|
||||
|
||||
-1.4894036619578211E-015 0.35102429290125897 0.20949135641032712 -2.0752106513234871E-002 7.6454565696985968E-015 2.1746125245521407E-014 -2.8756139250797202E-015 -0.18552132561444912 0.19722849767076306 -0.15141951708583259 2.8451134442285054E-003 -2.8860645846994085E-003 2.0263571760959537E-003 -3.7942917581384958E-015 3.1370736974309286E-015 9.6968946020571106E-015 -0.27520102227892679 -0.11247847408106282 -0.25567142987685454 -1.0133854940752645E-014 0.10682582642014099 -5.1254633325516490E-002 -0.26154414494415756
|
||||
-2.7842578374845032E-016 0.17442217402428387 -0.26683002124714966 0.25673717594476503 2.3199176600643299E-014 -2.6129551465815432E-014 5.4793321520413632E-015 0.24778306143282677 0.13087705400626076 -0.13311597915854068 3.2086325434077734E-004 -2.3809718107518272E-003 -3.8416380244662425E-003 4.6794373361001902E-015 7.4460499813038186E-015 9.8919335772486487E-015 0.23089597315548163 0.11036748994223269 -0.29708745613822068 -1.9748606604305660E-015 -2.6716185907480400E-002 -0.28241137170971625 4.4431935832699880E-002
|
||||
1.7519740333985030E-017 6.8853946476665060E-017 3.5295979996968652E-017 3.3197866383760825E-017 2.0419638611326874E-018 -3.2675444085188831E-018 1.6832054892364099E-017 -1.6377258682331581E-016 1.9543058457153582E-016 -4.1081029050642323E-017 -3.3046424933958043E-017 7.4229118026417124E-017 5.1206963504624244E-017 -2.2113544080293032E-017 -7.8459049742314427E-017 -1.2829449176406846E-019 -1.8528420313060839E-016 -1.2833765775170758E-016 -2.3362723888158921E-016 -1.4829510508652345E-017 -9.4643003455331834E-018 -8.9665688237206846E-017 -7.0772724167960748E-017
|
||||
-3.3928504689593779E-016 0.17442217402428381 -0.26683002124714977 0.25673717594476503 2.3256900653397628E-014 -2.6158024544931641E-014 5.5076627727590832E-015 0.24778306143282661 0.13087705400626065 -0.13311597915854068 3.2086325434072552E-004 -2.3809718107518940E-003 -3.8416380244661965E-003 4.6747424815659988E-015 7.3713057981832133E-015 9.8919565288795214E-015 0.23089597315548169 0.11036748994223269 -0.29708745613822080 -2.0302046971532243E-015 -2.6716185907480407E-002 -0.28241137170971625 4.4431935832699894E-002
|
||||
1.4977662120412856E-015 -0.35102429290125897 -0.20949135641032729 2.0752106513234898E-002 -7.6517358489624688E-015 -2.1752500917644676E-014 2.8913199247498678E-015 0.18552132561444923 -0.19722849767076311 0.15141951708583271 -2.8451134442285531E-003 2.8860645846997563E-003 -2.0263571760957490E-003 3.8937978401476407E-015 -3.1327179036782605E-015 -9.6969736168302397E-015 0.27520102227892690 0.11247847408106296 0.25567142987685487 1.0127016751333564E-014 -0.10682582642014093 5.1254633325516323E-002 0.26154414494415767
|
||||
|
||||
35
test/python/elk/elk_equiv_convert/elk.in
Normal file
35
test/python/elk/elk_equiv_convert/elk.in
Normal file
@ -0,0 +1,35 @@
|
||||
tasks
|
||||
0
|
||||
805
|
||||
|
||||
sppath
|
||||
'/home/aj12959/elk-8.4.21/species/'
|
||||
|
||||
ngridk
|
||||
4 4 4
|
||||
|
||||
avec
|
||||
1.0 0.0 0.0
|
||||
0.0 1.0 0.0
|
||||
0.0 0.0 1.0
|
||||
|
||||
scale
|
||||
6.7501
|
||||
|
||||
atoms
|
||||
2 : nspecies
|
||||
'Al.in' : spfname
|
||||
1 : natoms; atposl, bfcmt below
|
||||
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
'Ni.in' : spfname
|
||||
3 : natoms; atposl, bfcmt below
|
||||
0.5000000 0.5000000 0.0000000 0.00000000 0.00000000 0.00000000
|
||||
0.5000000 0.0000000 0.5000000 0.00000000 0.00000000 0.00000000
|
||||
0.0000000 0.5000000 0.5000000 0.00000000 0.00000000 0.00000000
|
||||
|
||||
wanproj !projector flag
|
||||
1 !number of projectors - next 3 lines are repeated for each projector
|
||||
2 2 5 !species, l, reduced max lm (rlmmax) value
|
||||
5 6 7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)
|
||||
-0.2940 0.1837 ![-8, 5] eV correlated window energies
|
||||
|
||||
BIN
test/python/elk/elk_equiv_convert/elk_equiv_convert.ref.h5
Normal file
BIN
test/python/elk/elk_equiv_convert/elk_equiv_convert.ref.h5
Normal file
Binary file not shown.
@ -1,34 +0,0 @@
|
||||
################################################################################
|
||||
#
|
||||
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
||||
#
|
||||
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
|
||||
#
|
||||
# TRIQS is free software: you can redistribute it and/or modify it under the
|
||||
# terms of the GNU General Public License as published by the Free Software
|
||||
# Foundation, either version 3 of the License, or (at your option) any later
|
||||
# version.
|
||||
#
|
||||
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
|
||||
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
|
||||
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
|
||||
# details.
|
||||
#
|
||||
# You should have received a copy of the GNU General Public License along with
|
||||
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
################################################################################
|
||||
|
||||
from h5 import *
|
||||
from triqs.utility.comparison_tests import *
|
||||
from triqs.utility.h5diff import h5diff
|
||||
import triqs.utility.mpi as mpi
|
||||
|
||||
from triqs_dft_tools.converters import ElkConverter
|
||||
|
||||
Converter = ElkConverter(filename='Ba2YIrO6')
|
||||
Converter.hdf_file = 'elk_convert.out.h5'
|
||||
Converter.convert_dft_input()
|
||||
|
||||
if mpi.is_master_node():
|
||||
h5diff('elk_convert.out.h5','elk_convert.ref.h5')
|
||||
Loading…
Reference in New Issue
Block a user