3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 04:13:47 +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 2016-03-24 21:37:20 +01:00
parent 7771e415e7
commit 8b6ec2df6c
14 changed files with 5823 additions and 4227 deletions

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@ -0,0 +1,42 @@
ADDGRID = TRUE
ALGO = NORMAL
EDIFF = 0.00001
EDIFFG = -0.002
EMAX = 13.0
EMIN = -2.0
ENCUT = 550
ENAUG = 1100
IBRION = -1
ICHARG = 11
ISIF = 4
ISMEAR = -5
ISPIN = 1
ISYM = -1
LASPH = TRUE
LCHARG = TRUE
LDAU = False
LDAUJ = 0 1.0 0 0 0
LDAUL = -1 2 -1
LDAUTYPE = 1
LDAUU = 0 5.0 0 0 0
LDAUPRINT = 1
LMAXMIX = 6
LORBIT = 0
LREAL = False
ROPT = 1e-3 1e-3 1e-3
LWAVE = FALSE
NBANDS = 32
NEDOS = 501
NELM = 100
NELMDL = -7
NELMIN = 7
NPAR = 4
NSIM = 8
NSW = 0
POTIM = 0.4
PREC = Accurate
SIGMA = 0.1
SMASS = 0.5
SYMPREC = 1.0e-6
LOCPROJ = 1 2 : d : Hy

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@ -0,0 +1,4 @@
Automatic kpoint scheme
0
Gamma
2 2 2

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@ -0,0 +1,11 @@
V SF test
2.9878
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
V
2
Direct
0.0 0.0 0.0
0.5 0.5 0.5

File diff suppressed because it is too large Load Diff

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@ -0,0 +1,7 @@
[Shell 1]
LSHELL = 2
IONS = 1
EWINDOW = -15.0 5.0

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@ -2,6 +2,6 @@
[Shell 1] [Shell 1]
LSHELL = 2 LSHELL = 2
IONS = 1 2 IONS = 1 2
EWINDOW = -10.0 4.0 EWINDOW = -10.0 10.0

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@ -1,22 +1,22 @@
density matrix: [[[[ 0.47201054 -0.00000008 0.00000001 -0.00000001 0. ] density matrix: [[[[ 0.50361386 0.01210591 -0.00005976 0.00166392 -0.00001898]
[-0.00000008 0.47098247 0.00000001 -0.00000002 -0.00000001] [ 0.01210591 0.48889987 0.00001956 -0.00197949 -0.00001589]
[ 0.00000001 0.00000001 0.48430552 -0. -0.00000005] [-0.00005976 0.00001956 0.48077169 0.00006637 -0.00003311]
[-0.00000001 -0.00000002 -0. 0.47103117 -0.00000001] [ 0.00166392 -0.00197949 0.00006637 0.43066013 0.0001357 ]
[ 0. -0.00000001 -0.00000005 -0.00000001 0.48394118]] [-0.00001898 -0.00001589 -0.00003311 0.0001357 0.48025246]]
[[ 0.47781622 -0.00000001 0.00000001 0.00000001 0. ] [[ 0.5060551 0.00758141 -0.00005402 0.00663632 -0.00001664]
[-0.00000001 0.47677426 0.00000001 -0.00000009 -0.00000001] [ 0.00758141 0.47773011 0.00003639 -0.01034786 -0.00004147]
[ 0.00000001 0.00000001 0.48431753 -0. 0.00000005] [-0.00005402 0.00003639 0.48077119 0.0000735 -0.00000922]
[ 0.00000001 -0.00000009 -0. 0.47672506 -0. ] [ 0.00663632 -0.01034786 0.0000735 0.43934266 0.00013596]
[ 0. -0.00000001 0.00000005 -0. 0.48395325]]]] [-0.00001664 -0.00004147 -0.00000922 0.00013596 0.48024702]]]]
overlap matrix: [[[[ 1. -0. 0. -0. 0.] overlap matrix: [[[[ 1. 0. -0. -0. 0.]
[-0. 1. -0. 0. 0.] [ 0. 1. 0. 0. -0.]
[-0. 0. 1. -0. -0.]
[-0. 0. -0. 1. -0.]
[ 0. -0. -0. -0. 1.]]
[[ 1. 0. 0. -0. 0.]
[ 0. 1. -0. 0. -0.]
[ 0. -0. 1. 0. -0.] [ 0. -0. 1. 0. -0.]
[-0. 0. 0. 1. 0.] [-0. 0. 0. 1. -0.]
[ 0. 0. -0. 0. 1.]] [ 0. -0. -0. -0. 1.]]]]
[[ 1. -0. -0. -0. 0.]
[-0. 1. 0. -0. 0.]
[-0. 0. 1. 0. -0.]
[-0. -0. 0. 1. -0.]
[ 0. 0. -0. -0. 1.]]]]

View File

@ -1,22 +1,22 @@
density matrix: [[[[ 0.52749193 -0.00000008 0.00000001 -0.00000001 -0. ] density matrix: [[[[ 0.56016062 0.01202778 -0.00006002 0.00164142 -0.0000189 ]
[-0.00000008 0.52749483 0.00000001 -0.00000002 -0.00000001] [ 0.01202778 0.5465868 0.0000203 -0.00199428 -0.00001706]
[ 0.00000001 0.00000001 0.54605781 -0. -0.00000005] [-0.00006002 0.0000203 0.54446136 0.00006678 -0.00003108]
[-0.00000001 -0.00000002 -0. 0.52754354 -0.00000001] [ 0.00164142 -0.00199428 0.00006678 0.48839256 0.00013617]
[-0. -0.00000001 -0.00000005 -0.00000001 0.54512648]] [-0.0000189 -0.00001706 -0.00003108 0.00013617 0.54338373]]
[[ 0.53329644 -0.00000001 0.00000001 0.00000001 0. ] [[ 0.56260435 0.00750293 -0.00005427 0.00661288 -0.00001657]
[-0.00000001 0.53328545 0. -0.00000009 -0.00000001] [ 0.00750293 0.53541612 0.0000371 -0.01036245 -0.00004262]
[ 0.00000001 0. 0.54606967 -0. 0.00000005] [-0.00005427 0.0000371 0.54445834 0.0000739 -0.00000814]
[ 0.00000001 -0.00000009 -0. 0.53323625 -0. ] [ 0.00661288 -0.01036245 0.0000739 0.49707557 0.00013642]
[ 0. -0.00000001 0.00000005 -0. 0.54513838]]]] [-0.00001657 -0.00004262 -0.00000814 0.00013642 0.54337993]]]]
overlap matrix: [[[[ 1. 0. -0. 0. 0.] overlap matrix: [[[[ 1. -0. -0. 0. 0.]
[ 0. 1. -0. 0. 0.] [-0. 1. 0. 0. 0.]
[-0. -0. 1. 0. 0.] [-0. 0. 1. -0. 0.]
[ 0. 0. 0. 1. -0.] [ 0. 0. -0. 1. 0.]
[ 0. 0. 0. -0. 1.]] [ 0. 0. 0. 0. 1.]]
[[ 1. -0. 0. 0. -0.] [[ 1. -0. -0. -0. -0.]
[-0. 1. -0. 0. 0.] [-0. 1. 0. 0. 0.]
[ 0. -0. 1. 0. 0.] [-0. 0. 1. -0. 0.]
[ 0. 0. 0. 1. -0.] [-0. 0. -0. 1. -0.]
[-0. 0. 0. -0. 1.]]]] [-0. 0. 0. -0. 1.]]]]

View File

@ -4,8 +4,8 @@ import rpath
_rpath = os.path.dirname(rpath.__file__) + '/' _rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np import numpy as np
import pytriqs.applications.dft.converters.plovasp.vaspio as vaspio from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
import pytriqs.applications.dft.converters.plovasp.elstruct as elstruct from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
@ -32,11 +32,11 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
conf_file = _rpath + 'example_two_site.cfg' conf_file = _rpath + 'example_two_site.cfg'
self.pars = ConfigParameters(conf_file) self.pars = ConfigParameters(conf_file)
self.pars.parse_input() self.pars.parse_input()
vasp_data = vaspio.VaspData(_rpath + 'two_site/') vasp_data = VaspData(_rpath + 'two_site/')
self.el_struct = elstruct.ElectronicStructure(vasp_data) self.el_struct = ElectronicStructure(vasp_data)
efermi = vasp_data.doscar.efermi efermi = self.el_struct.efermi
self.eigvals = vasp_data.eigenval.eigs - efermi self.eigvals = self.el_struct.eigvals - efermi
self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0) self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)
self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals) self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)

View File

@ -1,507 +0,0 @@
2 2 0 1
0.1333597E+02 0.2987800E-09 0.2987800E-09 0.2987800E-09 0.4000000E-15
1.000000000000000E-004
CAR
unknown system
13.00000000 -2.00000000 501 7.18103677 1.00000000
-2.000 0.4000E+03 0.1200E+02
-1.970 0.0000E+00 0.1200E+02
-1.940 0.0000E+00 0.1200E+02
-1.910 0.0000E+00 0.1200E+02
-1.880 0.0000E+00 0.1200E+02
-1.850 0.0000E+00 0.1200E+02
-1.820 0.0000E+00 0.1200E+02
-1.790 0.0000E+00 0.1200E+02
-1.760 0.0000E+00 0.1200E+02
-1.730 0.0000E+00 0.1200E+02
-1.700 0.0000E+00 0.1200E+02
-1.670 0.0000E+00 0.1200E+02
-1.640 0.0000E+00 0.1200E+02
-1.610 0.0000E+00 0.1200E+02
-1.580 0.0000E+00 0.1200E+02
-1.550 0.0000E+00 0.1200E+02
-1.520 0.0000E+00 0.1200E+02
-1.490 0.0000E+00 0.1200E+02
-1.460 0.0000E+00 0.1200E+02
-1.430 0.0000E+00 0.1200E+02
-1.400 0.0000E+00 0.1200E+02
-1.370 0.0000E+00 0.1200E+02
-1.340 0.0000E+00 0.1200E+02
-1.310 0.0000E+00 0.1200E+02
-1.280 0.0000E+00 0.1200E+02
-1.250 0.0000E+00 0.1200E+02
-1.220 0.0000E+00 0.1200E+02
-1.190 0.0000E+00 0.1200E+02
-1.160 0.0000E+00 0.1200E+02
-1.130 0.0000E+00 0.1200E+02
-1.100 0.0000E+00 0.1200E+02
-1.070 0.0000E+00 0.1200E+02
-1.040 0.0000E+00 0.1200E+02
-1.010 0.0000E+00 0.1200E+02
-0.980 0.0000E+00 0.1200E+02
-0.950 0.0000E+00 0.1200E+02
-0.920 0.0000E+00 0.1200E+02
-0.890 0.0000E+00 0.1200E+02
-0.860 0.0000E+00 0.1200E+02
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-0.800 0.0000E+00 0.1200E+02
-0.770 0.0000E+00 0.1200E+02
-0.740 0.2515E-27 0.1200E+02
-0.710 0.4869E-10 0.1200E+02
-0.680 0.2487E-01 0.1200E+02
-0.650 0.8304E+01 0.1225E+02
-0.620 0.4638E-02 0.1225E+02
-0.590 0.7870E-04 0.1225E+02
-0.560 0.0000E+00 0.1225E+02
-0.530 0.0000E+00 0.1225E+02
-0.500 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
2.140 0.0000E+00 0.1225E+02
2.170 0.0000E+00 0.1225E+02
2.200 0.0000E+00 0.1225E+02
2.230 0.0000E+00 0.1225E+02
2.260 0.0000E+00 0.1225E+02
2.290 0.0000E+00 0.1225E+02
2.320 0.0000E+00 0.1225E+02
2.350 0.0000E+00 0.1225E+02
2.380 0.0000E+00 0.1225E+02
2.410 0.0000E+00 0.1225E+02
2.440 0.0000E+00 0.1225E+02
2.470 0.0000E+00 0.1225E+02
2.500 0.0000E+00 0.1225E+02
2.530 0.0000E+00 0.1225E+02
2.560 0.0000E+00 0.1225E+02
2.590 0.0000E+00 0.1225E+02
2.620 0.0000E+00 0.1225E+02
2.650 0.0000E+00 0.1225E+02
2.680 0.0000E+00 0.1225E+02
2.710 0.0000E+00 0.1225E+02
2.740 0.0000E+00 0.1225E+02
2.770 0.0000E+00 0.1225E+02
2.800 0.0000E+00 0.1225E+02
2.830 0.2911E-32 0.1225E+02
2.860 0.6591E-13 0.1225E+02
2.890 0.7741E-02 0.1225E+02
2.920 0.1791E+02 0.1279E+02
2.950 0.3206E+02 0.1375E+02
2.980 0.2728E-01 0.1375E+02
3.010 0.2638E-40 0.1375E+02
3.040 0.2480E-18 0.1375E+02
3.070 0.1792E-04 0.1375E+02
3.100 -0.2494E+01 0.1368E+02
3.130 0.6908E+02 0.1575E+02
3.160 0.8491E-01 0.1575E+02
3.190 0.2227E-06 0.1575E+02
3.220 0.0000E+00 0.1575E+02
3.250 0.0000E+00 0.1575E+02
3.280 0.0000E+00 0.1575E+02
3.310 0.0000E+00 0.1575E+02
3.340 0.0000E+00 0.1575E+02
3.370 0.0000E+00 0.1575E+02
3.400 0.0000E+00 0.1575E+02
3.430 0.0000E+00 0.1575E+02
3.460 0.0000E+00 0.1575E+02
3.490 0.0000E+00 0.1575E+02
3.520 0.0000E+00 0.1575E+02
3.550 0.0000E+00 0.1575E+02
3.580 0.0000E+00 0.1575E+02
3.610 0.0000E+00 0.1575E+02
3.640 0.0000E+00 0.1575E+02
3.670 0.0000E+00 0.1575E+02
3.700 0.0000E+00 0.1575E+02
3.730 0.0000E+00 0.1575E+02
3.760 0.0000E+00 0.1575E+02
3.790 0.0000E+00 0.1575E+02
3.820 0.0000E+00 0.1575E+02
3.850 0.0000E+00 0.1575E+02
3.880 0.0000E+00 0.1575E+02
3.910 0.0000E+00 0.1575E+02
3.940 0.0000E+00 0.1575E+02
3.970 0.0000E+00 0.1575E+02
4.000 0.0000E+00 0.1575E+02
4.030 0.0000E+00 0.1575E+02
4.060 0.0000E+00 0.1575E+02
4.090 0.0000E+00 0.1575E+02
4.120 0.0000E+00 0.1575E+02
4.150 0.0000E+00 0.1575E+02
4.180 0.0000E+00 0.1575E+02
4.210 0.0000E+00 0.1575E+02
4.240 0.0000E+00 0.1575E+02
4.270 0.0000E+00 0.1575E+02
4.300 0.0000E+00 0.1575E+02
4.330 0.0000E+00 0.1575E+02
4.360 0.0000E+00 0.1575E+02
4.390 0.0000E+00 0.1575E+02
4.420 0.0000E+00 0.1575E+02
4.450 0.0000E+00 0.1575E+02
4.480 0.0000E+00 0.1575E+02
4.510 0.0000E+00 0.1575E+02
4.540 0.0000E+00 0.1575E+02
4.570 0.0000E+00 0.1575E+02
4.600 0.0000E+00 0.1575E+02
4.630 0.0000E+00 0.1575E+02
4.660 0.0000E+00 0.1575E+02
4.690 0.0000E+00 0.1575E+02
4.720 0.0000E+00 0.1575E+02
4.750 0.0000E+00 0.1575E+02
4.780 0.0000E+00 0.1575E+02
4.810 0.0000E+00 0.1575E+02
4.840 0.0000E+00 0.1575E+02
4.870 0.0000E+00 0.1575E+02
4.900 0.0000E+00 0.1575E+02
4.930 0.0000E+00 0.1575E+02
4.960 0.0000E+00 0.1575E+02
4.990 0.2836E-24 0.1575E+02
5.020 0.7114E-08 0.1575E+02
5.050 0.2460E+00 0.1576E+02
5.080 0.5233E+02 0.1733E+02
5.110 -0.2541E+01 0.1725E+02
5.140 0.5149E+02 0.1880E+02
5.170 -0.1525E+01 0.1875E+02
5.200 0.5125E-05 0.1875E+02
5.230 0.0000E+00 0.1875E+02
5.260 0.0000E+00 0.1875E+02
5.290 0.0000E+00 0.1875E+02
5.320 0.0000E+00 0.1875E+02
5.350 0.0000E+00 0.1875E+02
5.380 0.0000E+00 0.1875E+02
5.410 0.0000E+00 0.1875E+02
5.440 0.0000E+00 0.1875E+02
5.470 0.0000E+00 0.1875E+02
5.500 0.0000E+00 0.1875E+02
5.530 0.0000E+00 0.1875E+02
5.560 0.1008E-41 0.1875E+02
5.590 0.2548E-19 0.1875E+02
5.620 0.5090E-05 0.1875E+02
5.650 -0.1519E+01 0.1870E+02
5.680 0.5148E+02 0.2025E+02
5.710 0.3700E-01 0.2025E+02
5.740 0.1308E-06 0.2025E+02
5.770 0.0000E+00 0.2025E+02
5.800 0.0000E+00 0.2025E+02
5.830 0.0000E+00 0.2025E+02
5.860 0.0000E+00 0.2025E+02
5.890 0.0000E+00 0.2025E+02
5.920 0.0000E+00 0.2025E+02
5.950 0.0000E+00 0.2025E+02
5.980 0.0000E+00 0.2025E+02
6.010 0.0000E+00 0.2025E+02
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View File

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View File

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File diff suppressed because it is too large Load Diff

View File

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k-point: 7 spin: 1
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k-point: 8 spin: 1
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ISITE: 2 R= ( -0.5000000 -0.5000000 -0.5000000 ) Hydrogen-like : n= 1 za= 1.0000
k-point: 1 spin: 1
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k-point: 2 spin: 1
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k-point: 3 spin: 1
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k-point: 4 spin: 1
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