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elk-interface bug fixes (#228)

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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 2022-11-10 16:11:28 +00:00 committed by GitHub
parent a072a5450f
commit ce4aed3551
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GPG Key ID: 4AEE18F83AFDEB23
58 changed files with 7268 additions and 51 deletions
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16
python/triqs_dft_tools/converters/elk.py
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@ -167,9 +167,9 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
#change dim for each shell #change dim for each shell
for ish in range(n_shells): for ish in range(n_shells):
shells[ish]['dim'] = 2*shells[ish]['dim'] shells[ish]['dim'] *= 2
for ish in range(n_corr_shells): for ish in range(n_corr_shells):
corr_shells[ish]['dim'] = 2*corr_shells[ish]['dim'] corr_shells[ish]['dim'] *= 2
for ish in range(n_inequiv_shells): for ish in range(n_inequiv_shells):
dim_reps[ish]=[2*dim_reps[ish][i] for i in range(len(dim_reps[ish]))] dim_reps[ish]=[2*dim_reps[ish][i] for i in range(len(dim_reps[ish]))]
#Make temporary array of original n_orbitals #Make temporary array of original n_orbitals
@ -304,7 +304,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
[bz_weights,vkl]=read_Elk.read_kpoints(self) [bz_weights,vkl]=read_Elk.read_kpoints(self)
#symmetry matrix #symmetry matrix
mpi.report("Reading GEOMETRY.OUT") mpi.report("Reading GEOMETRY.OUT")
#read in atom posistions, the symmetry operators (in lattice coordinates) and lattice vectors #read in atom positions, the symmetry operators (in lattice coordinates) and lattice vectors
[ns, na, atpos]=read_Elk.read_geometry(self) [ns, na, atpos]=read_Elk.read_geometry(self)
#Read symmetry files #Read symmetry files
mpi.report("Reading SYMCRYS.OUT") mpi.report("Reading SYMCRYS.OUT")
@ -351,10 +351,12 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
use_rotations = 1 use_rotations = 1
rot_mat = [numpy.identity(corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)] rot_mat = [numpy.identity(corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)]
for icrsh in range(n_corr_shells): for icrsh in range(n_corr_shells):
#incrsh = corr_to_inequiv[icrsh] #return inequivalent index
#iatom = corr_shells[incrsh]['atom'] incrsh = corr_to_inequiv[icrsh]
#return first inequivalent corr_shell index
jcrsh = inequiv_to_corr[incrsh]
#want to rotate atom to first inequivalent atom in list #want to rotate atom to first inequivalent atom in list
iatom = 1 iatom = corr_shells[jcrsh]['atom']
for isym in range(n_symm): for isym in range(n_symm):
jatom=perm[isym][corr_shells[icrsh]['atom']-1] jatom=perm[isym][corr_shells[icrsh]['atom']-1]
#determinant determines if crystal symmetry matrix has inversion symmetry (=-1) #determinant determines if crystal symmetry matrix has inversion symmetry (=-1)
@ -490,7 +492,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
#put the energy eigenvalues arrays in TRIQS format #put the energy eigenvalues arrays in TRIQS format
hopping = self.sort_dft_eigvalues(n_spin_blocs,SO,n_k,n_orbitals,band_window,entmp,energy_unit) hopping = self.sort_dft_eigvalues(n_spin_blocs,SO,n_k,n_orbitals,band_window,entmp,energy_unit)
# No partial projectors generate, set to 0: # No partial projectors generated here, so set to 0:
n_parproj = numpy.array([0]) n_parproj = numpy.array([0])
proj_mat_all = numpy.array([0]) proj_mat_all = numpy.array([0])

16
python/triqs_dft_tools/converters/elktools/readElkfiles.py
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@ -185,10 +185,10 @@ class readElkfiles:
na=proj[ip]['natom'] # integer which reduces when reading in atom info na=proj[ip]['natom'] # integer which reduces when reading in atom info
while(na>0): while(na>0):
neqatom.append(int(next(R))) neqatom.append(int(next(R)))
na-=neqatom[ip] na-=neqatom[n_inequiv_shells]
#appends the mapping array to index of inequivalent atom in shells #appends the mapping array to index of inequivalent atom in shells
inequiv_to_corr.append(icorr) inequiv_to_corr.append(icorr)
for ia in range(neqatom[ip]): for ia in range(neqatom[n_inequiv_shells]):
corr_to_inequiv.append(n_inequiv_shells) corr_to_inequiv.append(n_inequiv_shells)
at.append({name: int(val) for name, val in zip(at_entries, R)}) at.append({name: int(val) for name, val in zip(at_entries, R)})
shells.append(proj[ip].copy()) shells.append(proj[ip].copy())
@ -224,10 +224,10 @@ class readElkfiles:
#index for the next inequivalent atom (+1 to index is not needed as this is incorporated in #index for the next inequivalent atom (+1 to index is not needed as this is incorporated in
#neqatom[ish] #neqatom[ish]
n_shells+=1 n_shells+=1
#increase the inequiv_to_corr value
icorr+=neqatom[n_inequiv_shells]
#increase the numer of inequivalent atoms #increase the numer of inequivalent atoms
n_inequiv_shells+=1 n_inequiv_shells+=1
#increase the inequiv_to_corr value
icorr+=neqatom[ip]
#end reading the file if read the last projector #end reading the file if read the last projector
if (ip+1==gen_info['nproj']): if (ip+1==gen_info['nproj']):
break break
@ -483,16 +483,14 @@ class readElkfiles:
symmat=[] symmat=[]
spinmat=[] spinmat=[]
tr=[] tr=[]
#maximum symmetries #read the number of crystal symmetries
nsym = 48 x = next(R)
nsym = int(atof(x[0]))
#set up symmetry matrices #set up symmetry matrices
for isym in range(nsym): for isym in range(nsym):
symmat.append(numpy.zeros([3, 3], numpy.float_)) symmat.append(numpy.zeros([3, 3], numpy.float_))
spinmat.append(numpy.zeros([3, 3], numpy.float_)) spinmat.append(numpy.zeros([3, 3], numpy.float_))
tr.append(numpy.zeros([3], numpy.float_)) tr.append(numpy.zeros([3], numpy.float_))
#read the number of crystal symmetries
x = next(R)
nsym = int(atof(x[0]))
#read each symmetry #read each symmetry
for isym in range(nsym): for isym in range(nsym):
#read the symmetry index and check it #read the symmetry index and check it

1
test/CMakeLists.txt
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@ -3,4 +3,5 @@ add_subdirectory(c++)
if(PythonSupport) if(PythonSupport)
add_subdirectory(python) add_subdirectory(python)
add_subdirectory(python/plovasp) add_subdirectory(python/plovasp)
add_subdirectory(python/elk)
endif() endif()

2
test/python/CMakeLists.txt
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@ -5,7 +5,7 @@ foreach(file ${all_h5_ref_files})
endforeach() endforeach()
# Copy other files # Copy other files
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}) 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})
# List of all tests # List of all tests

16
test/python/elk/CMakeLists.txt Normal file
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@ -0,0 +1,16 @@
# load triqs helper to set up tests
set(all_tests
elk_convert
elk_equiv_convert
elk_bands_convert
elk_bandcharacter_convert
)
file(GLOB all_test_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.py)
FILE(COPY ${all_test_files} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
FILE(COPY ${all_tests} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
foreach(test_name ${all_tests})
add_test(NAME Py_${test_name} COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${test_name}.py)
set_property(TEST Py_${test_name} APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD})
endforeach()

24
test/python/elk/elk_bandcharacter_convert.py Normal file
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@ -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_bandcharacter_convert'
#change to test directory
os.chdir(testdir)
Converter = ElkConverter(filename='SrVO3', repacking=True)
Converter.hdf_file = 'elk_bc_convert.out.h5'
Converter.convert_dft_input()
Converter.dft_band_characters()
if mpi.is_master_node():
h5diff('elk_bc_convert.out.h5','elk_bc_convert.ref.h5')
#return to cwd
os.chdir(cwd)

2151
test/python/elk/elk_bandcharacter_convert/BC.OUT Normal file
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File diff suppressed because it is too large Load Diff

1
test/python/elk/elk_bandcharacter_convert/EFERMI.OUT Normal file
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@ -0,0 +1 @@
0.3211418522

452
test/python/elk/elk_bandcharacter_convert/EIGVAL.OUT Normal file
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@ -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
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24 0.3627396357 0.1719262325E-17
25 0.3627396357 0.1719262325E-17
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40 1.114323880 0.000000000
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
3 -1.131627115 2.000000000
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23 0.3212383248 0.9518010858
24 0.3630289787 0.1287306833E-17
25 0.4141859734 0.000000000
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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
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(state, eigenvalue and occupancy below)
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(state, eigenvalue and occupancy below)
1 -2.080915141 2.000000000
2 -1.132870627 2.000000000
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41 1.128338774 0.000000000
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(state, eigenvalue and occupancy below)
1 -2.080919469 2.000000000
2 -1.132821084 2.000000000
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(state, eigenvalue and occupancy below)
1 -2.080913977 2.000000000
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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
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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
View 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
View 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
View 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
View 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
View 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_bandcharacter_convert/WANPROJ_L02_S02_A0001.OUT Normal file
View File

@ -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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2 0.2500000000 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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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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40
test/python/elk/elk_bandcharacter_convert/elk.in Normal file
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@ -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
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24
test/python/elk/elk_bands_convert.py Normal file
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@ -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
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@ -0,0 +1,451 @@
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6
test/python/elk/elk_bands_convert/BANDLINES.OUT Normal file
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1
test/python/elk/elk_bands_convert/EFERMI.OUT Normal file
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452
test/python/elk/elk_bands_convert/EIGVAL.OUT Normal file
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10 : nkpt
41 : nstsv
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(state, eigenvalue and occupancy below)
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(state, eigenvalue and occupancy below)
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8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080917842 2.000000000
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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
View 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
View 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
View 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
View 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
View 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
View 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_bands_convert/WANPROJ_L02_S02_A0001.OUT Normal file
View File

@ -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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2 0.2500000000 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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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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141
test/python/elk/elk_bands_convert/WANPROJ_L02_S02_A0001_WANBAND.OUT Normal file
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45
test/python/elk/elk_bands_convert/elk.in Normal file
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@ -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
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Binary file not shown.

23
test/python/elk/elk_convert.py Normal file
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@ -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)

0
test/python/EFERMI.OUT → test/python/elk/elk_convert/EFERMI.OUT
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0
test/python/EIGVAL.OUT → test/python/elk/elk_convert/EIGVAL.OUT
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0
test/python/GEOMETRY.OUT → test/python/elk/elk_convert/GEOMETRY.OUT
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0
test/python/KPOINTS.OUT → test/python/elk/elk_convert/KPOINTS.OUT
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0
test/python/LATTICE.OUT → test/python/elk/elk_convert/LATTICE.OUT
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0
test/python/PROJ.OUT → test/python/elk/elk_convert/PROJ.OUT
View File

0
test/python/SYMCRYS.OUT → test/python/elk/elk_convert/SYMCRYS.OUT
View File

0
test/python/WANPROJ_L02_S03_A0001.OUT → test/python/elk/elk_convert/WANPROJ_L02_S03_A0001.OUT
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0
test/python/elk.in → test/python/elk/elk_convert/elk.in
View File

0
test/python/elk_convert.ref.h5 → test/python/elk/elk_convert/elk_convert.ref.h5
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23
test/python/elk/elk_equiv_convert.py Normal file
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@ -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
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@ -0,0 +1 @@
0.2723665164

492
test/python/elk/elk_equiv_convert/EIGVAL.OUT Normal file
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@ -0,0 +1,492 @@
10 : nkpt
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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
View 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
View 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
View 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
View 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
View 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
View 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
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141
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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
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2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
1 14 31 : spinor index, minimum and maximum band indices
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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
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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
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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
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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
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9 0.5000000000 0.5000000000 0.2500000000 : k-point index, k-point (lattice coordinates)
1 13 32 : spinor index, minimum and maximum band indices
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-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
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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
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-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
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141
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@ -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
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2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
1 14 31 : spinor index, minimum and maximum band indices
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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
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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
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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
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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
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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
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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
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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
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10 0.5000000000 0.5000000000 0.5000000000 : k-point index, k-point (lattice coordinates)
1 13 35 : spinor index, minimum and maximum band indices
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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
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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
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2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
1 14 31 : spinor index, minimum and maximum band indices
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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
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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
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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
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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
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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
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-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
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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
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-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
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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
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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

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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

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test/python/elk_convert.py
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################################################################################
#
# 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')