mirror of
https://github.com/triqs/dft_tools
synced 2024-11-06 22:23:52 +01:00
Fixed test case 'two_site' and added example 'two_site'
The test case 'two_site' can now be remade using the example 'two_site'.
This commit is contained in:
Oleg E. Peil
parent
7771e415e7
commit
8b6ec2df6c
42
python/converters/plovasp/examples/two_site/INCAR
Normal file
42
python/converters/plovasp/examples/two_site/INCAR
Normal file
@ -0,0 +1,42 @@
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ADDGRID = TRUE
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ALGO = NORMAL
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EDIFF = 0.00001
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EDIFFG = -0.002
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EMAX = 13.0
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EMIN = -2.0
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ENCUT = 550
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ENAUG = 1100
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IBRION = -1
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ICHARG = 11
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ISIF = 4
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ISMEAR = -5
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ISPIN = 1
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ISYM = -1
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LASPH = TRUE
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LCHARG = TRUE
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LDAU = False
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LDAUJ = 0 1.0 0 0 0
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LDAUL = -1 2 -1
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LDAUTYPE = 1
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LDAUU = 0 5.0 0 0 0
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LDAUPRINT = 1
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LMAXMIX = 6
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LORBIT = 0
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LREAL = False
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ROPT = 1e-3 1e-3 1e-3
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LWAVE = FALSE
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NBANDS = 32
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NEDOS = 501
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NELM = 100
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NELMDL = -7
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NELMIN = 7
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NPAR = 4
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NSIM = 8
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NSW = 0
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POTIM = 0.4
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PREC = Accurate
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SIGMA = 0.1
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SMASS = 0.5
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SYMPREC = 1.0e-6
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LOCPROJ = 1 2 : d : Hy
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4
python/converters/plovasp/examples/two_site/KPOINTS
Normal file
4
python/converters/plovasp/examples/two_site/KPOINTS
Normal file
@ -0,0 +1,4 @@
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Automatic kpoint scheme
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0
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Gamma
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2 2 2
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11
python/converters/plovasp/examples/two_site/POSCAR
Normal file
11
python/converters/plovasp/examples/two_site/POSCAR
Normal file
@ -0,0 +1,11 @@
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V SF test
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2.9878
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1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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V
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2
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Direct
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0.0 0.0 0.0
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0.5 0.5 0.5
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2615
python/converters/plovasp/examples/two_site/POTCAR
Normal file
2615
python/converters/plovasp/examples/two_site/POTCAR
Normal file
File diff suppressed because it is too large
Load Diff
7
python/converters/plovasp/examples/two_site/example.cfg
Normal file
7
python/converters/plovasp/examples/two_site/example.cfg
Normal file
@ -0,0 +1,7 @@
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[Shell 1]
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LSHELL = 2
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IONS = 1
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EWINDOW = -15.0 5.0
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@ -2,6 +2,6 @@
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[Shell 1]
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LSHELL = 2
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IONS = 1 2
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EWINDOW = -10.0 4.0
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EWINDOW = -10.0 10.0
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@ -1,22 +1,22 @@
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density matrix: [[[[ 0.47201054 -0.00000008 0.00000001 -0.00000001 0. ]
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[-0.00000008 0.47098247 0.00000001 -0.00000002 -0.00000001]
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[ 0.00000001 0.00000001 0.48430552 -0. -0.00000005]
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[-0.00000001 -0.00000002 -0. 0.47103117 -0.00000001]
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[ 0. -0.00000001 -0.00000005 -0.00000001 0.48394118]]
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density matrix: [[[[ 0.50361386 0.01210591 -0.00005976 0.00166392 -0.00001898]
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[ 0.01210591 0.48889987 0.00001956 -0.00197949 -0.00001589]
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[-0.00005976 0.00001956 0.48077169 0.00006637 -0.00003311]
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[ 0.00166392 -0.00197949 0.00006637 0.43066013 0.0001357 ]
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[-0.00001898 -0.00001589 -0.00003311 0.0001357 0.48025246]]
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[[ 0.47781622 -0.00000001 0.00000001 0.00000001 0. ]
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[-0.00000001 0.47677426 0.00000001 -0.00000009 -0.00000001]
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[ 0.00000001 0.00000001 0.48431753 -0. 0.00000005]
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[ 0.00000001 -0.00000009 -0. 0.47672506 -0. ]
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[ 0. -0.00000001 0.00000005 -0. 0.48395325]]]]
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overlap matrix: [[[[ 1. -0. 0. -0. 0.]
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[-0. 1. -0. 0. 0.]
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[[ 0.5060551 0.00758141 -0.00005402 0.00663632 -0.00001664]
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[ 0.00758141 0.47773011 0.00003639 -0.01034786 -0.00004147]
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[-0.00005402 0.00003639 0.48077119 0.0000735 -0.00000922]
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[ 0.00663632 -0.01034786 0.0000735 0.43934266 0.00013596]
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[-0.00001664 -0.00004147 -0.00000922 0.00013596 0.48024702]]]]
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overlap matrix: [[[[ 1. 0. -0. -0. 0.]
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[ 0. 1. 0. 0. -0.]
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[-0. 0. 1. -0. -0.]
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[-0. 0. -0. 1. -0.]
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[ 0. -0. -0. -0. 1.]]
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[[ 1. 0. 0. -0. 0.]
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[ 0. 1. -0. 0. -0.]
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[ 0. -0. 1. 0. -0.]
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[-0. 0. 0. 1. 0.]
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[ 0. 0. -0. 0. 1.]]
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[[ 1. -0. -0. -0. 0.]
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[-0. 1. 0. -0. 0.]
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[-0. 0. 1. 0. -0.]
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[-0. -0. 0. 1. -0.]
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[ 0. 0. -0. -0. 1.]]]]
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[-0. 0. 0. 1. -0.]
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[ 0. -0. -0. -0. 1.]]]]
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@ -1,22 +1,22 @@
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density matrix: [[[[ 0.52749193 -0.00000008 0.00000001 -0.00000001 -0. ]
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[-0.00000008 0.52749483 0.00000001 -0.00000002 -0.00000001]
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[ 0.00000001 0.00000001 0.54605781 -0. -0.00000005]
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[-0.00000001 -0.00000002 -0. 0.52754354 -0.00000001]
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[-0. -0.00000001 -0.00000005 -0.00000001 0.54512648]]
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density matrix: [[[[ 0.56016062 0.01202778 -0.00006002 0.00164142 -0.0000189 ]
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[ 0.01202778 0.5465868 0.0000203 -0.00199428 -0.00001706]
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[-0.00006002 0.0000203 0.54446136 0.00006678 -0.00003108]
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[ 0.00164142 -0.00199428 0.00006678 0.48839256 0.00013617]
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[-0.0000189 -0.00001706 -0.00003108 0.00013617 0.54338373]]
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[[ 0.53329644 -0.00000001 0.00000001 0.00000001 0. ]
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[-0.00000001 0.53328545 0. -0.00000009 -0.00000001]
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[ 0.00000001 0. 0.54606967 -0. 0.00000005]
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[ 0.00000001 -0.00000009 -0. 0.53323625 -0. ]
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[ 0. -0.00000001 0.00000005 -0. 0.54513838]]]]
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overlap matrix: [[[[ 1. 0. -0. 0. 0.]
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[ 0. 1. -0. 0. 0.]
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[-0. -0. 1. 0. 0.]
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[ 0. 0. 0. 1. -0.]
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[ 0. 0. 0. -0. 1.]]
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[[ 0.56260435 0.00750293 -0.00005427 0.00661288 -0.00001657]
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[ 0.00750293 0.53541612 0.0000371 -0.01036245 -0.00004262]
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[-0.00005427 0.0000371 0.54445834 0.0000739 -0.00000814]
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[ 0.00661288 -0.01036245 0.0000739 0.49707557 0.00013642]
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[-0.00001657 -0.00004262 -0.00000814 0.00013642 0.54337993]]]]
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overlap matrix: [[[[ 1. -0. -0. 0. 0.]
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[-0. 1. 0. 0. 0.]
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[-0. 0. 1. -0. 0.]
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[ 0. 0. -0. 1. 0.]
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[ 0. 0. 0. 0. 1.]]
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[[ 1. -0. 0. 0. -0.]
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[-0. 1. -0. 0. 0.]
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[ 0. -0. 1. 0. 0.]
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[ 0. 0. 0. 1. -0.]
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[[ 1. -0. -0. -0. -0.]
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[-0. 1. 0. 0. 0.]
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[-0. 0. 1. -0. 0.]
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[-0. 0. -0. 1. -0.]
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[-0. 0. 0. -0. 1.]]]]
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@ -4,8 +4,8 @@ import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import numpy as np
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import pytriqs.applications.dft.converters.plovasp.vaspio as vaspio
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import pytriqs.applications.dft.converters.plovasp.elstruct as elstruct
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from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
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from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
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from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
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@ -32,11 +32,11 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
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conf_file = _rpath + 'example_two_site.cfg'
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self.pars = ConfigParameters(conf_file)
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self.pars.parse_input()
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vasp_data = vaspio.VaspData(_rpath + 'two_site/')
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self.el_struct = elstruct.ElectronicStructure(vasp_data)
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vasp_data = VaspData(_rpath + 'two_site/')
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self.el_struct = ElectronicStructure(vasp_data)
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efermi = vasp_data.doscar.efermi
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self.eigvals = vasp_data.eigenval.eigs - efermi
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efermi = self.el_struct.efermi
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self.eigvals = self.el_struct.eigvals - efermi
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)
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self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
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@ -1,507 +0,0 @@
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2 2 0 1
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0.1333597E+02 0.2987800E-09 0.2987800E-09 0.2987800E-09 0.4000000E-15
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1.000000000000000E-004
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CAR
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unknown system
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13.00000000 -2.00000000 501 7.18103677 1.00000000
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-2.000 0.4000E+03 0.1200E+02
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-1.970 0.0000E+00 0.1200E+02
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-1.940 0.0000E+00 0.1200E+02
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-1.910 0.0000E+00 0.1200E+02
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-1.880 0.0000E+00 0.1200E+02
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-1.850 0.0000E+00 0.1200E+02
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-1.820 0.0000E+00 0.1200E+02
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-1.790 0.0000E+00 0.1200E+02
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-1.760 0.0000E+00 0.1200E+02
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-1.730 0.0000E+00 0.1200E+02
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-1.700 0.0000E+00 0.1200E+02
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-1.670 0.0000E+00 0.1200E+02
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-1.640 0.0000E+00 0.1200E+02
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-1.610 0.0000E+00 0.1200E+02
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-1.580 0.0000E+00 0.1200E+02
|
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-1.550 0.0000E+00 0.1200E+02
|
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-1.520 0.0000E+00 0.1200E+02
|
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-1.490 0.0000E+00 0.1200E+02
|
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-1.460 0.0000E+00 0.1200E+02
|
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-1.430 0.0000E+00 0.1200E+02
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-1.400 0.0000E+00 0.1200E+02
|
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-1.370 0.0000E+00 0.1200E+02
|
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-1.340 0.0000E+00 0.1200E+02
|
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-1.310 0.0000E+00 0.1200E+02
|
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-1.280 0.0000E+00 0.1200E+02
|
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-1.250 0.0000E+00 0.1200E+02
|
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-1.220 0.0000E+00 0.1200E+02
|
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-1.190 0.0000E+00 0.1200E+02
|
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-1.160 0.0000E+00 0.1200E+02
|
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-1.130 0.0000E+00 0.1200E+02
|
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-1.100 0.0000E+00 0.1200E+02
|
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-1.070 0.0000E+00 0.1200E+02
|
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-1.040 0.0000E+00 0.1200E+02
|
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-1.010 0.0000E+00 0.1200E+02
|
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-0.980 0.0000E+00 0.1200E+02
|
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-0.950 0.0000E+00 0.1200E+02
|
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-0.920 0.0000E+00 0.1200E+02
|
||||
-0.890 0.0000E+00 0.1200E+02
|
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-0.860 0.0000E+00 0.1200E+02
|
||||
-0.830 0.0000E+00 0.1200E+02
|
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-0.800 0.0000E+00 0.1200E+02
|
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-0.770 0.0000E+00 0.1200E+02
|
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-0.740 0.2515E-27 0.1200E+02
|
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-0.710 0.4869E-10 0.1200E+02
|
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-0.680 0.2487E-01 0.1200E+02
|
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-0.650 0.8304E+01 0.1225E+02
|
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-0.620 0.4638E-02 0.1225E+02
|
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-0.590 0.7870E-04 0.1225E+02
|
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-0.560 0.0000E+00 0.1225E+02
|
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-0.530 0.0000E+00 0.1225E+02
|
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-0.500 0.0000E+00 0.1225E+02
|
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-0.470 0.0000E+00 0.1225E+02
|
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-0.440 0.0000E+00 0.1225E+02
|
||||
-0.410 0.0000E+00 0.1225E+02
|
||||
-0.380 0.0000E+00 0.1225E+02
|
||||
-0.350 0.0000E+00 0.1225E+02
|
||||
-0.320 0.0000E+00 0.1225E+02
|
||||
-0.290 0.0000E+00 0.1225E+02
|
||||
-0.260 0.0000E+00 0.1225E+02
|
||||
-0.230 0.0000E+00 0.1225E+02
|
||||
-0.200 0.0000E+00 0.1225E+02
|
||||
-0.170 0.0000E+00 0.1225E+02
|
||||
-0.140 0.0000E+00 0.1225E+02
|
||||
-0.110 0.0000E+00 0.1225E+02
|
||||
-0.080 0.0000E+00 0.1225E+02
|
||||
-0.050 0.0000E+00 0.1225E+02
|
||||
-0.020 0.0000E+00 0.1225E+02
|
||||
0.010 0.0000E+00 0.1225E+02
|
||||
0.040 0.0000E+00 0.1225E+02
|
||||
0.070 0.0000E+00 0.1225E+02
|
||||
0.100 0.0000E+00 0.1225E+02
|
||||
0.130 0.0000E+00 0.1225E+02
|
||||
0.160 0.0000E+00 0.1225E+02
|
||||
0.190 0.0000E+00 0.1225E+02
|
||||
0.220 0.0000E+00 0.1225E+02
|
||||
0.250 0.0000E+00 0.1225E+02
|
||||
0.280 0.0000E+00 0.1225E+02
|
||||
0.310 0.0000E+00 0.1225E+02
|
||||
0.340 0.0000E+00 0.1225E+02
|
||||
0.370 0.0000E+00 0.1225E+02
|
||||
0.400 0.0000E+00 0.1225E+02
|
||||
0.430 0.0000E+00 0.1225E+02
|
||||
0.460 0.0000E+00 0.1225E+02
|
||||
0.490 0.0000E+00 0.1225E+02
|
||||
0.520 0.0000E+00 0.1225E+02
|
||||
0.550 0.0000E+00 0.1225E+02
|
||||
0.580 0.0000E+00 0.1225E+02
|
||||
0.610 0.0000E+00 0.1225E+02
|
||||
0.640 0.0000E+00 0.1225E+02
|
||||
0.670 0.0000E+00 0.1225E+02
|
||||
0.700 0.0000E+00 0.1225E+02
|
||||
0.730 0.0000E+00 0.1225E+02
|
||||
0.760 0.0000E+00 0.1225E+02
|
||||
0.790 0.0000E+00 0.1225E+02
|
||||
0.820 0.0000E+00 0.1225E+02
|
||||
0.850 0.0000E+00 0.1225E+02
|
||||
0.880 0.0000E+00 0.1225E+02
|
||||
0.910 0.0000E+00 0.1225E+02
|
||||
0.940 0.0000E+00 0.1225E+02
|
||||
0.970 0.0000E+00 0.1225E+02
|
||||
1.000 0.0000E+00 0.1225E+02
|
||||
1.030 0.0000E+00 0.1225E+02
|
||||
1.060 0.0000E+00 0.1225E+02
|
||||
1.090 0.0000E+00 0.1225E+02
|
||||
1.120 0.0000E+00 0.1225E+02
|
||||
1.150 0.0000E+00 0.1225E+02
|
||||
1.180 0.0000E+00 0.1225E+02
|
||||
1.210 0.0000E+00 0.1225E+02
|
||||
1.240 0.0000E+00 0.1225E+02
|
||||
1.270 0.0000E+00 0.1225E+02
|
||||
1.300 0.0000E+00 0.1225E+02
|
||||
1.330 0.0000E+00 0.1225E+02
|
||||
1.360 0.0000E+00 0.1225E+02
|
||||
1.390 0.0000E+00 0.1225E+02
|
||||
1.420 0.0000E+00 0.1225E+02
|
||||
1.450 0.0000E+00 0.1225E+02
|
||||
1.480 0.0000E+00 0.1225E+02
|
||||
1.510 0.0000E+00 0.1225E+02
|
||||
1.540 0.0000E+00 0.1225E+02
|
||||
1.570 0.0000E+00 0.1225E+02
|
||||
1.600 0.0000E+00 0.1225E+02
|
||||
1.630 0.0000E+00 0.1225E+02
|
||||
1.660 0.0000E+00 0.1225E+02
|
||||
1.690 0.0000E+00 0.1225E+02
|
||||
1.720 0.0000E+00 0.1225E+02
|
||||
1.750 0.0000E+00 0.1225E+02
|
||||
1.780 0.0000E+00 0.1225E+02
|
||||
1.810 0.0000E+00 0.1225E+02
|
||||
1.840 0.0000E+00 0.1225E+02
|
||||
1.870 0.0000E+00 0.1225E+02
|
||||
1.900 0.0000E+00 0.1225E+02
|
||||
1.930 0.0000E+00 0.1225E+02
|
||||
1.960 0.0000E+00 0.1225E+02
|
||||
1.990 0.0000E+00 0.1225E+02
|
||||
2.020 0.0000E+00 0.1225E+02
|
||||
2.050 0.0000E+00 0.1225E+02
|
||||
2.080 0.0000E+00 0.1225E+02
|
||||
2.110 0.0000E+00 0.1225E+02
|
||||
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unknown system
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@ -9,3 +9,29 @@ Reciprocal lattice
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0.50000000000000 0.00000000000000 0.50000000000000 1
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Tetrahedra
|
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|
||||
File diff suppressed because it is too large
Load Diff
@ -1,580 +0,0 @@
|
||||
ISITE: 1 R= ( 0.0000000 0.0000000 0.0000000 ) Hydrogen-like : n= 1 za= 1.0000
|
||||
|
||||
k-point: 1 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
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||||
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|
||||
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|
||||
|
||||
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|
||||
|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
|
||||
k-point: 3 spin: 1
|
||||
|
||||
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|
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|
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|
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|
||||
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|
||||
|
||||
k-point: 4 spin: 1
|
||||
|
||||
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|
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|
||||
|
||||
k-point: 5 spin: 1
|
||||
|
||||
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|
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|
||||
|
||||
k-point: 6 spin: 1
|
||||
|
||||
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|
||||
25 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0244282 0.1254548 0.0000000 0.0000000 -0.0000902 -0.0004626
|
||||
26 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000899 -0.0004627 -0.0000000 -0.0000000 -0.0244019 -0.1254599
|
||||
27 -0.0169623 -0.0872062 -0.0000215 -0.0001104 -0.0000000 0.0000000 -0.0263341 -0.1353878 -0.0000000 -0.0000000
|
||||
28 -0.0000318 -0.0001640 0.0114254 0.0587354 -0.0000000 -0.0000000 -0.0000495 -0.0002544 -0.0000000 -0.0000000
|
||||
29 -0.0000001 -0.0000001 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
30 0.0000001 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
31 0.0058747 0.0317097 0.0000000 0.0000000 0.0000000 -0.0000000 0.0091207 0.0492294 0.0000000 0.0000000
|
||||
32 -0.0000003 0.0000003 -0.0191439 -0.0984080 0.0000000 0.0000000 0.0000001 -0.0000001 0.0000000 0.0000000
|
||||
|
||||
k-point: 7 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||||
2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
|
||||
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||||
4 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||||
5 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
||||
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|
||||
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|
||||
8 0.0436856 -0.4350437 -0.0000000 0.0000000 -0.0009378 0.0093389 -0.0678218 0.6754048 0.0000000 -0.0000000
|
||||
9 0.0000000 -0.0000000 0.0751174 -0.7478948 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0001791 -0.0017832
|
||||
10 -0.0000000 0.0000000 0.0001794 -0.0017832 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0752255 0.7478840
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
15 0.1062757 -0.7790969 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0549992 -0.4031938 0.0000000 -0.0000000
|
||||
16 0.0000555 -0.0005523 0.0000000 -0.0000000 0.0000001 -0.0000008 0.0000287 -0.0002858 -0.0000000 0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
22 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
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|
||||
24 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||||
25 -0.0000000 0.0000000 -0.0127765 0.1271674 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0001044 0.0010391
|
||||
26 0.0000000 0.0000000 0.0001046 -0.0010391 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0127973 0.1271652
|
||||
27 0.0088921 -0.0883850 0.0000000 0.0000000 -0.0000886 0.0008806 -0.0138050 0.1372176 -0.0000000 0.0000000
|
||||
28 0.0001316 -0.0013074 -0.0000000 0.0000000 0.0059852 -0.0595296 -0.0002041 0.0020298 0.0000000 0.0000000
|
||||
29 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
30 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
31 0.0028346 0.0321246 -0.0000000 -0.0000000 -0.0000000 -0.0000002 -0.0044005 -0.0498732 0.0000000 0.0000000
|
||||
32 -0.0000001 0.0000002 0.0000000 -0.0000000 -0.0100290 0.0997499 -0.0000000 -0.0000001 -0.0000000 -0.0000000
|
||||
|
||||
k-point: 8 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000000 0.0000000 -0.0000045 -0.0000007 0.0000042 0.0000006 -0.0000000 -0.0000000 0.0000002 0.0000000
|
||||
2 -0.0000000 -0.0000000 -0.0000036 -0.0000005 -0.0000003 -0.0000000 0.0000000 0.0000000 -0.0000045 -0.0000007
|
||||
3 0.0000000 0.0000000 -0.0000005 -0.0000001 -0.0000043 -0.0000007 0.0000000 0.0000000 0.0000050 0.0000008
|
||||
4 0.0000000 -0.0000000 0.0484008 -0.0309697 -0.0021142 0.0013528 0.0000000 -0.0000000 0.1523561 -0.0974865
|
||||
5 -0.0000000 -0.0000000 0.1685568 0.0656571 0.0005514 0.0002148 0.0000000 0.0000000 -0.0535398 -0.0208551
|
||||
6 -0.0000000 -0.0000000 0.0001172 0.0001569 0.1135609 0.1520570 0.0000000 0.0000000 0.0015386 0.0020602
|
||||
7 -0.0000000 0.0000000 0.7176801 -0.6262051 0.0023434 -0.0020447 -0.0000000 0.0000000 -0.0044428 0.0038766
|
||||
8 0.0000000 0.0000000 -0.0027181 -0.0004600 0.9374980 0.1586603 -0.0000000 -0.0000000 0.0554146 0.0093782
|
||||
9 0.0000000 -0.0000000 0.0010044 -0.0059858 -0.0092980 0.0554094 0.0000000 -0.0000000 0.1573508 -0.9377042
|
||||
10 -0.0000000 -0.0000000 -0.0000240 -0.0000036 0.0000154 0.0000023 0.0000000 0.0000000 0.0000688 0.0000104
|
||||
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|
||||
12 -0.0000000 -0.0000000 -0.0000353 -0.0000054 0.0002252 0.0000342 -0.0000000 -0.0000000 0.0000607 0.0000092
|
||||
13 -0.9432382 -0.1472302 -0.0000000 -0.0000000 0.0000000 0.0000000 0.1653312 0.0258066 0.0000000 0.0000000
|
||||
14 -0.1650500 -0.0275478 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.9416339 -0.1571644 0.0000000 0.0000000
|
||||
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|
||||
16 -0.0000003 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000017 0.0000003 0.0000000 0.0000000
|
||||
17 0.0000000 0.0000000 0.1190944 0.0855028 -0.0005043 -0.0003621 0.0000000 0.0000000 0.0006807 0.0004887
|
||||
18 0.0000000 -0.0000000 -0.0009901 -0.0001096 -0.0481673 -0.0053313 -0.0000000 -0.0000000 0.1375282 0.0152226
|
||||
19 -0.0000000 -0.0000000 0.0003037 0.0000565 0.1360357 0.0253109 0.0000000 0.0000000 0.0476467 0.0088654
|
||||
20 0.0000000 0.0000000 0.0000629 0.0000096 -0.0000778 -0.0000118 0.0000000 -0.0000000 0.0000014 0.0000002
|
||||
21 0.0000000 -0.0000000 0.0000517 0.0000078 0.0000002 0.0000000 -0.0000000 0.0000000 0.0000823 0.0000124
|
||||
22 -0.0000000 -0.0000000 0.0000001 0.0000000 0.0000501 0.0000076 -0.0000000 -0.0000000 -0.0000615 -0.0000093
|
||||
23 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
24 0.0000001 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000001 0.0000000 -0.0000000 -0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
29 -0.0000000 -0.0000000 -0.0000001 0.0000002 0.0000000 0.0000002 0.0000001 -0.0000000 0.0000003 0.0000003
|
||||
30 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
||||
31 0.0000001 0.0000000 0.0000000 -0.0000001 0.0000003 -0.0000001 -0.0000001 0.0000001 0.0000003 -0.0000004
|
||||
32 -0.0000000 0.0000000 -0.0000002 0.0000001 -0.0000001 0.0000002 -0.0000000 0.0000000 -0.0000001 0.0000002
|
||||
|
||||
ISITE: 2 R= ( -0.5000000 -0.5000000 -0.5000000 ) Hydrogen-like : n= 1 za= 1.0000
|
||||
|
||||
k-point: 1 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
7 0.0000003 0.0000003 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000003 0.0000004 0.0000000 0.0000000
|
||||
8 -0.4993657 -0.6215140 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0059997 0.0074673 -0.0000000 -0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
27 0.0537985 0.0666079 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0021627 -0.0026776 -0.0000000 -0.0000000
|
||||
28 -0.0022722 -0.0025854 0.0000000 0.0000000 0.0000000 0.0000000 -0.0565230 -0.0643122 -0.0000000 0.0000000
|
||||
29 -0.0000000 -0.0000000 -0.0000006 -0.0000016 -0.0000007 -0.0000019 0.0000000 0.0000000 0.0000006 0.0000016
|
||||
30 0.0000000 0.0000000 0.0000010 -0.0000010 0.0000012 -0.0000012 -0.0000000 -0.0000000 -0.0000010 0.0000010
|
||||
31 -0.0000000 -0.0000000 -0.0788081 -0.0802033 0.0674372 0.0706436 0.0000000 0.0000000 0.0029621 0.0031526
|
||||
32 -0.0000000 -0.0000000 0.0353897 0.0417812 0.0365149 0.0443591 0.0000000 0.0000000 0.0789384 0.0983354
|
||||
|
||||
k-point: 2 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0110053 0.1105487 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0166124 -0.1668723 0.0000000 -0.0000000
|
||||
2 0.0000002 -0.0000016 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000003 0.0000024 -0.0000000 0.0000000
|
||||
3 0.0000000 -0.0000000 0.0002614 -0.0975489 0.0000000 -0.0000000 -0.0000000 0.0000001 0.0000062 -0.0023150
|
||||
4 0.0000000 -0.0000000 -0.0002145 0.0023051 0.0000000 0.0000000 -0.0000000 0.0000000 0.0090404 -0.0971295
|
||||
5 -0.0000000 0.0000000 -0.0000002 -0.0000013 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0000004
|
||||
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|
||||
7 0.0479124 -0.5446970 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0723235 0.8222168 0.0000000 0.0000000
|
||||
8 0.0000084 0.0005522 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000127 -0.0008335 0.0000000 0.0000000
|
||||
9 0.0673646 -0.7668268 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0338953 -0.3858386 0.0000000 -0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
28 0.0042012 -0.0463762 -0.0000000 -0.0000000 -0.0000008 0.0000010 -0.0063417 0.0700046 0.0000000 -0.0000000
|
||||
29 -0.0000001 -0.0000000 -0.0000011 -0.0000007 0.0000036 -0.0000012 0.0000001 0.0000000 0.0000000 0.0000040
|
||||
30 -0.0000000 0.0000000 -0.0000030 0.0000038 0.0000015 -0.0000019 0.0000001 -0.0000000 -0.0000001 -0.0000005
|
||||
31 -0.0000000 0.0000001 0.0050375 -0.0444616 -0.0000012 -0.0000036 0.0000001 -0.0000001 0.0000676 -0.0007273
|
||||
32 -0.0000000 0.0000000 0.0000823 -0.0007258 0.0000016 -0.0000021 0.0000000 -0.0000000 -0.0041465 0.0445536
|
||||
|
||||
k-point: 3 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0523947 0.0979639 -0.0000000 0.0000000 -0.0000001 0.0000001 -0.0790893 0.1478757 0.0000000 -0.0000000
|
||||
2 -0.0000008 0.0000014 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000012 0.0000022 0.0000000 -0.0000000
|
||||
3 -0.0000000 0.0000002 0.0000000 -0.0000000 0.0358401 -0.0907508 -0.0000001 0.0000002 -0.0003680 0.0009318
|
||||
4 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0004787 0.0008801 0.0000000 0.0000000 -0.0466172 0.0857150
|
||||
5 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000005 0.0000015 -0.0000000 0.0000000 -0.0000000 0.0000001
|
||||
6 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 0.0000001 -0.0000000 0.0000000 -0.0000006 0.0000012
|
||||
7 0.2553893 -0.4834947 0.0000000 -0.0000000 -0.0000000 0.0000000 0.3855078 -0.7298308 -0.0000000 0.0000000
|
||||
8 0.0004830 -0.0008349 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0007290 -0.0012603 0.0000000 -0.0000000
|
||||
9 0.3463776 -0.6874461 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.1742847 0.3458981 0.0000000 -0.0000000
|
||||
10 -0.0005226 0.0009525 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0002630 -0.0004793 0.0000000 -0.0000000
|
||||
11 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000265 0.0000585 0.0000000 0.0000000 -0.0000081 0.0000178
|
||||
12 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000061 0.0000114 0.0000000 -0.0000000 -0.0000286 0.0000530
|
||||
13 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0010046 0.0018471 -0.0000000 0.0000000 -0.4592428 0.8444080
|
||||
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|
||||
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|
||||
16 -0.0000000 0.0000000 0.4098910 -0.8752032 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 4 spin: 1
|
||||
|
||||
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|
||||
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|
||||
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|
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|
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|
||||
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|
||||
|
||||
k-point: 5 spin: 1
|
||||
|
||||
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|
||||
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|
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|
||||
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|
||||
|
||||
k-point: 6 spin: 1
|
||||
|
||||
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|
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||||
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|
||||
|
||||
k-point: 7 spin: 1
|
||||
|
||||
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|
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|
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|
||||
|
||||
k-point: 8 spin: 1
|
||||
|
||||
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|
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|
||||
11 -0.0000000 -0.0000000 -0.0016923 -0.0002554 -0.9417667 -0.1421138 0.0000000 0.0000000 0.0107318 0.0016194
|
||||
12 -0.0000000 -0.0000000 0.9416775 0.1430437 -0.0016407 -0.0002492 -0.0000000 -0.0000000 0.0045142 0.0006857
|
||||
13 0.0000023 0.0000004 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000001 0.0000000 0.0000000 0.0000000
|
||||
14 0.0000016 0.0000003 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000022 0.0000004 0.0000000 -0.0000000
|
||||
15 -0.9053739 -0.1839097 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.2871382 -0.0583267 0.0000000 0.0000000
|
||||
16 -0.2892585 -0.0466894 0.0000000 0.0000000 0.0000000 0.0000000 0.9120592 0.1472160 0.0000000 0.0000000
|
||||
17 0.0000000 0.0000000 0.0000006 0.0000004 -0.0000433 -0.0000311 0.0000000 0.0000000 0.0000516 0.0000370
|
||||
18 -0.0000000 -0.0000000 0.0000753 0.0000083 -0.0000777 -0.0000086 -0.0000000 -0.0000000 0.0000258 0.0000029
|
||||
19 -0.0000000 -0.0000000 -0.0000271 -0.0000050 -0.0000268 -0.0000050 -0.0000000 -0.0000000 -0.0000726 -0.0000135
|
||||
20 0.0000000 0.0000000 -0.0005830 -0.0000885 0.0012256 0.0001861 0.0000000 0.0000000 -0.1449471 -0.0220051
|
||||
21 -0.0000000 -0.0000000 -0.0002453 -0.0000370 0.1449725 0.0218433 0.0000000 0.0000000 0.0012268 0.0001849
|
||||
22 0.0000000 0.0000000 0.1449500 0.0220182 0.0002502 0.0000380 0.0000000 0.0000000 -0.0005810 -0.0000882
|
||||
23 -0.0000001 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000001 -0.0000000 -0.0000000 -0.0000000
|
||||
24 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
25 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
26 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
|
||||
27 -0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0000000 -0.0000003 0.0000000 0.0000001 -0.0000000 0.0000001
|
||||
28 -0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0000001 -0.0000000 0.0000000 -0.0000001 0.0000001 -0.0000000
|
||||
29 0.0000001 0.0000000 -0.0000001 0.0000000 -0.0000002 0.0000000 0.0000000 0.0000000 -0.0000002 0.0000002
|
||||
30 -0.0000000 0.0000000 -0.0000001 -0.0000000 -0.0000001 -0.0000000 0.0000000 0.0000000 0.0000001 0.0000000
|
||||
31 0.0000000 -0.0000000 0.0000002 0.0000001 0.0000004 0.0000005 -0.0000000 0.0000000 0.0000001 -0.0000002
|
||||
32 -0.0000000 0.0000001 -0.0000001 -0.0000000 -0.0000001 -0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0000001
|
||||
|
||||
Loading…
Reference in New Issue
Block a user