LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-07-25 12:17:37 +02:00
Code Issues Releases Wiki Activity

Added a test to '_proj_group' test suite

Browse Source 
Added a test comparing two-site density and overlap matrices.
This commit is contained in:
Oleg E. Peil 2015-11-18 19:02:21 +01:00
parent 4af8406b4c
commit 61cb087561
35 changed files with 33636 additions and 1959 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6411
python/vasp/examples/simple/CHG Normal file
View File

File diff suppressed because it is too large Load Diff

12840
python/vasp/examples/simple/CHGCAR Normal file
View File

File diff suppressed because it is too large Load Diff

11
python/vasp/examples/simple/CONTCAR Normal file
View File

@ -0,0 +1,11 @@
V SF test
2.98780000000000
-0.5000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 -0.5000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 -0.5000000000000000
V
1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.00000000E+00 0.00000000E+00 0.00000000E+00

1112
python/vasp/examples/simple/DOSCAR
View File

File diff suppressed because it is too large Load Diff

314
python/vasp/examples/simple/EIGENVAL
View File

@ -1,50 +1,278 @@
1 1 1 1
0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15
0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.4000000E-15
1.000000000000000E-004
CAR
V
11 4 9
unknown system
11 8 32
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3703704E-01
1 -31.099965
2 -31.099965
3 -31.099965
4 -0.813470
5 5.974027
6 5.974027
7 5.974027
8 7.986328
9 7.986328
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
1 -31.020680 1.000000
2 -31.019871 1.000000
3 -30.942746 1.000000
4 -0.679374 1.000000
5 6.364813 1.000000
6 6.404261 1.415536
7 6.405444 0.656204
8 8.427772 0.000000
9 8.462772 0.000000
10 27.065198 0.000000
11 27.079724 0.000000
12 27.084747 0.000000
13 33.492581 0.000000
14 33.508078 0.000000
15 36.343462 0.000000
16 37.462385 0.000000
17 37.501008 0.000000
18 37.516841 0.000000
19 39.101944 0.000000
20 39.120741 0.000000
21 39.134471 0.000000
22 52.734433 0.000000
23 64.286203 0.000000
24 64.286613 0.000000
25 64.300889 0.000000
26 68.433729 0.000000
27 68.438554 0.000000
28 79.314849 0.000000
29 82.561972 0.000000
30 90.201981 0.000000
31 90.212381 0.000000
32 90.214678 0.000000
0.3333333E+00 0.0000000E+00 0.0000000E+00 0.4444444E+00
1 -31.819277
2 -31.322999
3 -31.105684
4 2.193081
5 4.784864
6 5.839340
7 7.833446
8 8.202781
9 8.589551
0.5000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
1 -31.933395 1.000000
2 -31.273572 1.000000
3 -31.002443 1.000000
4 2.752150 1.000000
5 4.826769 1.000000
6 7.608240 0.506105
7 8.448279 0.013670
8 8.805947 0.000000
9 10.160839 0.000000
10 16.239165 0.000000
11 22.208044 0.000000
12 26.097246 0.000000
13 29.208505 0.000000
14 32.785131 0.000000
15 36.047835 0.000000
16 36.343562 0.000000
17 40.973507 0.000000
18 44.037471 0.000000
19 49.819921 0.000000
20 50.270924 0.000000
21 53.534551 0.000000
22 54.514844 0.000000
23 57.450422 0.000000
24 59.480733 0.000000
25 60.311123 0.000000
26 61.311374 0.000000
27 65.711204 0.000000
28 66.022779 0.000000
29 73.053738 0.000000
30 74.112887 0.000000
31 76.351830 0.000000
32 81.860850 0.000000
0.3333333E+00 0.3333333E+00 0.0000000E+00 0.2962963E+00
1 -31.750021
2 -31.750021
3 -31.217560
4 3.978315
5 4.708263
6 4.708263
7 8.262522
8 8.262522
9 14.771374
0.0000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
1 -31.933343 1.000000
2 -31.273638 1.000000
3 -31.002430 1.000000
4 2.752168 1.000000
5 4.826745 1.000000
6 7.608252 0.505600
7 8.448246 0.013673
8 8.805987 0.000000
9 10.160833 0.000000
10 16.239169 0.000000
11 22.208044 0.000000
12 26.097241 0.000000
13 29.208479 0.000000
14 32.785148 0.000000
15 36.047842 0.000000
16 36.343562 0.000000
17 40.973518 0.000000
18 44.037471 0.000000
19 49.819911 0.000000
20 50.270930 0.000000
21 53.534539 0.000000
22 54.514833 0.000000
23 57.450420 0.000000
24 59.480738 0.000000
25 60.311121 0.000000
26 61.311384 0.000000
27 65.711204 0.000000
28 66.022787 0.000000
29 73.053736 0.000000
30 74.112888 0.000000
31 76.351830 0.000000
32 81.860849 0.000000
-0.3333333E+00 0.3333333E+00 0.3333333E+00 0.2222222E+00
1 -31.719893
2 -31.577292
3 -31.577292
4 3.383714
5 3.756320
6 7.355029
7 7.355029
8 8.411511
9 11.054129
0.5000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
1 -31.948152 1.000000
2 -31.310265 1.000000
3 -30.950210 1.000000
4 2.741086 1.000000
5 4.836620 1.000000
6 7.603079 0.595232
7 8.460583 0.010154
8 8.831478 0.000000
9 10.126398 0.000000
10 16.242721 0.000000
11 22.221575 0.000000
12 26.073240 0.000000
13 29.218196 0.000000
14 32.780539 0.000000
15 36.043332 0.000000
16 36.343514 0.000000
17 40.971434 0.000000
18 44.044361 0.000000
19 49.830929 0.000000
20 50.263766 0.000000
21 53.508420 0.000000
22 54.528036 0.000000
23 57.471129 0.000000
24 59.502146 0.000000
25 60.287778 0.000000
26 61.298424 0.000000
27 65.706748 0.000000
28 66.013752 0.000000
29 73.071023 0.000000
30 74.111303 0.000000
31 76.360168 0.000000
32 81.882584 0.000000
0.0000000E+00 0.0000000E+00 0.5000000E+00 0.1250000E+00
1 -31.874267 1.000000
2 -31.309759 1.000000
3 -31.027277 1.000000
4 2.766092 1.000000
5 4.801790 1.000000
6 7.628443 0.223194
7 8.412045 0.017633
8 8.833228 0.000000
9 10.170369 0.000000
10 16.237431 0.000000
11 22.201500 0.000000
12 26.101570 0.000000
13 29.186479 0.000000
14 32.798847 0.000000
15 36.060865 0.000000
16 36.343553 0.000000
17 40.988399 0.000000
18 44.032182 0.000000
19 49.810203 0.000000
20 50.271233 0.000000
21 53.517876 0.000000
22 54.505386 0.000000
23 57.444388 0.000000
24 59.484129 0.000000
25 60.310939 0.000000
26 61.315157 0.000000
27 65.705114 0.000000
28 66.032225 0.000000
29 73.055267 0.000000
30 74.129645 0.000000
31 76.343566 0.000000
32 81.873457 0.000000
0.5000000E+00 0.0000000E+00 0.5000000E+00 0.1250000E+00
1 -31.929394 1.000000
2 -31.272845 1.000000
3 -31.007780 1.000000
4 2.755426 1.000000
5 4.827808 1.000000
6 7.611388 0.251588
7 8.446597 0.011139
8 8.806248 0.000000
9 10.162064 0.000000
10 16.233228 0.000000
11 22.203245 0.000000
12 26.095535 0.000000
13 29.204827 0.000000
14 32.791944 0.000000
15 36.047720 0.000000
16 36.343556 0.000000
17 40.976756 0.000000
18 44.037506 0.000000
19 49.817858 0.000000
20 50.271783 0.000000
21 53.536664 0.000000
22 54.518111 0.000000
23 57.450987 0.000000
24 59.475442 0.000000
25 60.309902 0.000000
26 61.312365 0.000000
27 65.704515 0.000000
28 66.023056 0.000000
29 73.063263 0.000000
30 74.111293 0.000000
31 76.356510 0.000000
32 81.861150 0.000000
0.0000000E+00 0.5000000E+00 0.5000000E+00 0.1250000E+00
1 -31.929400 1.000000
2 -31.272788 1.000000
3 -31.007832 1.000000
4 2.755424 1.000000
5 4.827812 1.000000
6 7.611393 0.251470
7 8.446603 0.011139
8 8.806208 0.000000
9 10.162098 0.000000
10 16.233219 0.000000
11 22.203229 0.000000
12 26.095552 0.000000
13 29.204834 0.000000
14 32.791946 0.000000
15 36.047722 0.000000
16 36.343556 0.000000
17 40.976756 0.000000
18 44.037500 0.000000
19 49.817858 0.000000
20 50.271784 0.000000
21 53.536682 0.000000
22 54.518114 0.000000
23 57.450969 0.000000
24 59.475421 0.000000
25 60.309915 0.000000
26 61.312369 0.000000
27 65.704507 0.000000
28 66.023060 0.000000
29 73.063261 0.000000
30 74.111299 0.000000
31 76.356505 0.000000
32 81.861144 0.000000
0.5000000E+00 0.5000000E+00 0.5000000E+00 0.1250000E+00
1 -31.653480 1.000000
2 -31.653255 1.000000
3 -31.577516 1.000000
4 2.924673 1.000000
5 2.948894 1.000000
6 9.729028 -0.411091
7 9.770955 -0.071247
8 9.774835 0.000000
9 16.288569 0.000000
10 16.305899 0.000000
11 16.334430 0.000000
12 22.925559 0.000000
13 22.949174 0.000000
14 28.058231 0.000000
15 36.343851 0.000000
16 39.981215 0.000000
17 50.686099 0.000000
18 50.688892 0.000000
19 50.689317 0.000000
20 50.698836 0.000000
21 50.703385 0.000000
22 50.711331 0.000000
23 61.415444 0.000000
24 70.116394 0.000000
25 70.135258 0.000000
26 70.141124 0.000000
27 73.355579 0.000000
28 73.356239 0.000000
29 73.373698 0.000000
30 75.649711 0.000000
31 75.664333 0.000000
32 75.665398 0.000000

38
python/vasp/examples/simple/IBZKPT
View File

@ -1,7 +1,37 @@
Automatically generated mesh
4
8
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.33333333333333 0.00000000000000 0.00000000000000 12
0.33333333333333 0.33333333333333 0.00000000000000 8
-0.33333333333333 0.33333333333333 0.33333333333333 6
0.50000000000000 0.00000000000000 0.00000000000000 1
0.00000000000000 0.50000000000000 0.00000000000000 1
0.50000000000000 0.50000000000000 0.00000000000000 1
0.00000000000000 0.00000000000000 0.50000000000000 1
0.50000000000000 0.00000000000000 0.50000000000000 1
0.00000000000000 0.50000000000000 0.50000000000000 1
0.50000000000000 0.50000000000000 0.50000000000000 1
Tetrahedra
24 0.02083333333333
2 1 2 4 5
2 1 3 4 5
2 3 4 5 7
2 2 4 5 6
2 4 5 6 8
2 4 5 7 8
2 1 2 3 6
2 2 3 4 6
2 3 4 6 8
2 1 3 5 6
2 3 5 6 7
2 3 6 7 8
2 2 3 4 7
2 1 2 3 7
2 1 2 5 7
2 2 4 7 8
2 2 6 7 8
2 2 5 6 7
2 1 3 4 8
2 1 2 4 8
2 1 2 6 8
2 1 3 7 8
2 1 5 7 8
2 1 5 6 8

42
python/vasp/examples/simple/INCAR Normal file
View File

@ -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 = 1
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 : d : Hy

4
python/vasp/examples/simple/KPOINTS Normal file
View File

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

1281
python/vasp/examples/simple/LOCPROJ Normal file
View File

File diff suppressed because it is too large Load Diff

38
python/vasp/examples/simple/OSZICAR Normal file
View File

@ -0,0 +1,38 @@
N E dE d eps ncg rms rms(c)
DAV: 1 0.628996003985E+02 0.62900E+02 -0.57151E+03 544 0.372E+02
DAV: 2 -0.103472249522E+02 -0.73247E+02 -0.71094E+02 624 0.131E+02
DAV: 3 -0.112175786114E+02 -0.87035E+00 -0.85838E+00 560 0.138E+01
DAV: 4 -0.112180199799E+02 -0.44137E-03 -0.43761E-03 640 0.326E-01
DAV: 5 -0.112180202779E+02 -0.29799E-06 -0.29698E-06 480 0.791E-03
DAV: 6 -0.112180202850E+02 -0.71782E-08 -0.77256E-08 496 0.132E-03
DAV: 7 -0.112180202864E+02 -0.13586E-08 -0.60730E-09 336 0.359E-04 0.229E+01
DAV: 8 -0.971672647823E+01 0.15013E+01 -0.58862E+00 512 0.123E+01 0.308E+00
DAV: 9 -0.958837661274E+01 0.12835E+00 -0.20229E-01 512 0.200E+00 0.252E+00
DAV: 10 -0.970244667980E+01 -0.11407E+00 -0.11498E-01 544 0.888E-01 0.137E+00
DAV: 11 -0.966315469989E+01 0.39292E-01 -0.72512E-03 512 0.331E-01 0.124E+00
DAV: 12 -0.961806461720E+01 0.45090E-01 -0.35431E-02 544 0.448E-01 0.813E-01
DAV: 13 -0.964095964665E+01 -0.22895E-01 -0.10793E-03 544 0.153E-01 0.712E-01
DAV: 14 -0.964453947025E+01 -0.35798E-02 -0.18327E-04 544 0.307E-02 0.729E-01
DAV: 15 -0.969140856808E+01 -0.46869E-01 -0.12785E-02 576 0.878E-02 0.704E-01
DAV: 16 -0.965042839930E+01 0.40980E-01 -0.17384E-03 512 0.854E-02 0.754E-01
DAV: 17 -0.966270503615E+01 -0.12277E-01 -0.28407E-04 560 0.519E-02 0.746E-01
DAV: 18 -0.964559046013E+01 0.17115E-01 -0.28597E-04 656 0.643E-02 0.769E-01
DAV: 19 -0.963856641195E+01 0.70240E-02 -0.10589E-04 592 0.331E-02 0.767E-01
DAV: 20 -0.964027722997E+01 -0.17108E-02 -0.28174E-04 496 0.258E-02 0.829E-01
DAV: 21 -0.963847107448E+01 0.18062E-02 -0.52199E-05 544 0.150E-02 0.846E-01
DAV: 22 -0.962440746138E+01 0.14064E-01 -0.71418E-05 544 0.344E-02 0.775E-01
DAV: 23 -0.962046054325E+01 0.39469E-02 -0.47092E-06 304 0.856E-03 0.751E-01
DAV: 24 -0.961385833435E+01 0.66022E-02 0.31415E-04 624 0.351E-02 0.726E-01
DAV: 25 -0.961377923402E+01 0.79100E-04 -0.58938E-05 544 0.223E-02 0.652E-01
DAV: 26 -0.961362409706E+01 0.15514E-03 -0.13137E-04 512 0.158E-02 0.761E-01
DAV: 27 -0.960665507562E+01 0.69690E-02 -0.45209E-03 544 0.283E-02 0.668E-01
DAV: 28 -0.961106173319E+01 -0.44067E-02 -0.62308E-04 512 0.812E-02 0.496E-01
DAV: 29 -0.963694699382E+01 -0.25885E-01 -0.56907E-03 560 0.480E-02 0.750E-01
DAV: 30 -0.962041707461E+01 0.16530E-01 0.20550E-04 512 0.637E-02 0.709E-01
DAV: 31 -0.961595193188E+01 0.44651E-02 -0.28491E-04 560 0.187E-02 0.517E-01
DAV: 32 -0.962171492847E+01 -0.57630E-02 -0.14799E-03 512 0.331E-02 0.802E-01
DAV: 33 -0.961635219048E+01 0.53627E-02 -0.80066E-05 512 0.386E-02 0.705E-01
DAV: 34 -0.961817306397E+01 -0.18209E-02 -0.42534E-06 400 0.102E-02 0.705E-01
DAV: 35 -0.961833815059E+01 -0.16509E-03 -0.66916E-07 272 0.414E-03 0.711E-01
DAV: 36 -0.961833597587E+01 0.21747E-05 -0.18998E-08 304 0.667E-04
1 F= -.96183360E+01 E0= -.96183360E+01 d E =0.000000E+00

3204
python/vasp/examples/simple/OUTCAR
View File

File diff suppressed because it is too large Load Diff

11
python/vasp/examples/simple/PCDAT Normal file
View File

@ -0,0 +1,11 @@
1 1 1 0 0.1333597E+02 0.1000000E-03
CAR
unknown system
0 0 0
1 1
256 256 256
256
0.1000000E-09
0.6250000E-11
0
0.4000000E-15 0.2587511E-09 0.2587511E-09 0.2587511E-09

2615
python/vasp/examples/simple/POTCAR Normal file
View File

File diff suppressed because it is too large Load Diff

290
python/vasp/examples/simple/PROJCAR Normal file
View File

@ -0,0 +1,290 @@
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
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 -0.0000035 0.0000039 -0.0001216 0.0001346 -0.0001216 0.0001347 0.0000005 -0.0000006 0.0001545 -0.0001711
5 -0.0000001 0.0000000 0.6255568 -0.2798875 -0.6260395 0.2801035 0.0006490 -0.0002904 0.0001895 -0.0000848
6 -0.0057819 0.0085651 0.1944218 -0.2880069 0.1941304 -0.2875752 -0.0000010 0.0000015 -0.4676191 0.6927077
7 0.0059208 0.0028847 0.5314849 0.2589472 0.5312088 0.2588127 -0.0000031 -0.0000015 0.4414439 0.2150779
8 0.5108378 0.8248761 -0.0001622 -0.0002619 -0.0001637 -0.0002643 0.0003174 0.0005125 -0.0063444 -0.0102446
9 -0.0000131 -0.0006025 -0.0000107 -0.0004918 0.0000108 0.0004979 0.0211139 0.9700511 0.0000002 0.0000075
10 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
11 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
12 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
13 -0.0478268 0.1291968 0.0000010 -0.0000028 0.0000010 -0.0000028 -0.0000208 0.0000562 0.0000215 -0.0000581
14 0.0000572 0.0000196 0.0000200 0.0000069 -0.0000201 -0.0000069 -0.1305107 -0.0447543 -0.0000000 -0.0000000
15 -0.0006636 0.0002994 0.0002634 -0.0001189 0.0002644 -0.0001193 0.0000008 -0.0000004 -0.0016170 0.0007296
16 -0.0000000 0.0000001 0.0298738 -0.1326428 -0.0298851 0.1326933 0.0000027 -0.0000122 0.0000103 -0.0000455
17 0.0001242 -0.0007225 -0.0038959 0.0226686 -0.0039055 0.0227242 -0.0000000 0.0000001 -0.0321902 0.1873009
18 -0.0000312 -0.0001214 -0.0334350 -0.1300959 -0.0334194 -0.1300349 -0.0000000 -0.0000002 0.0081714 0.0317949
19 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
20 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
22 -0.0000287 -0.0000060 -0.0000704 -0.0000147 -0.0000705 -0.0000147 0.0000002 0.0000000 0.0002369 0.0000495
23 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 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 -0.0085078 0.1343861 -0.0000001 0.0000020 -0.0000001 0.0000020 -0.0000034 0.0000533 0.0000059 -0.0000928
27 0.0000330 -0.0000424 -0.0000005 0.0000006 0.0000005 -0.0000006 -0.0826894 0.1063545 -0.0000000 0.0000000
28 -0.0000111 -0.0000091 0.0000330 0.0000269 0.0000330 0.0000269 -0.0000000 -0.0000000 -0.0000694 -0.0000566
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 -0.0000001 0.0000000 0.0000000 -0.0000001 -0.0000001 -0.0000000 -0.0000001 0.0000000
31 0.0000000 0.0000001 0.0000003 0.0000001 -0.0000001 -0.0000000 0.0000007 0.0000003 0.0000001 -0.0000000
32 -0.0000001 0.0000001 0.0000008 0.0000008 -0.0000015 -0.0000007 -0.0000000 -0.0000024 -0.0000005 0.0000003
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 0.0000000 -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 0.2714971 -0.3432913 -0.0028993 0.0036660 0.5517689 -0.6976778 -0.4203091 0.5314550 0.0022838 -0.0028877
5 0.0003173 -0.0004042 -0.4657839 0.5934465 -0.0030303 0.0038608 0.0032785 -0.0041771 0.4642977 -0.5915529
6 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
7 -0.2430234 0.3088580 -0.0039583 0.0050306 0.2484766 -0.3157884 0.3423774 -0.4351268 -0.0038964 0.0049519
8 0.5384214 -0.5557815 0.0077680 -0.0080185 0.0089959 -0.0092859 0.2976785 -0.3072764 0.0039671 -0.0040950
9 -0.0082891 0.0115516 0.3581314 -0.4990864 0.0027191 -0.0037893 -0.0004091 0.0005701 0.3598281 -0.5014508
10 -0.0115477 0.0147671 0.0005109 -0.0006533 -0.0069162 0.0088444 0.0172727 -0.0220883 -0.0001312 0.0001678
11 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
12 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
13 0.0001847 -0.0002353 0.0740412 -0.0943256 -0.0001487 0.0001894 0.0000171 -0.0000218 -0.0742931 0.0946464
14 0.0515922 -0.0663652 -0.0000636 0.0000818 0.0354625 -0.0456169 -0.0801683 0.1031239 0.0000686 -0.0000882
15 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
16 0.0209075 -0.0257957 0.0000440 -0.0000543 0.0631741 -0.0779446 -0.0320915 0.0395947 -0.0004395 0.0005422
17 -0.0587850 0.0764235 -0.0000744 0.0000967 -0.0000539 0.0000701 -0.0305422 0.0397064 0.0000892 -0.0001159
18 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
19 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
20 -0.0059776 0.0076051 -0.0000196 0.0000250 0.0826062 -0.1050973 0.0093026 -0.0118354 0.0000787 -0.0001002
21 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
22 0.0000015 -0.0000019 0.0422819 -0.0539106 0.0000319 -0.0000406 0.0001086 -0.0001385 -0.0423429 0.0539883
23 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
24 0.0771761 -0.0982018 0.0000927 -0.0001179 -0.0000394 0.0000501 0.0399602 -0.0508468 -0.0000013 0.0000016
25 -0.0001276 0.0001626 0.0524000 -0.0668027 0.0000482 -0.0000614 -0.0001310 0.0001670 0.0524852 -0.0669113
26 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
27 -0.0050803 0.0064752 0.0001124 -0.0001433 0.0345285 -0.0440095 0.0078298 -0.0099797 0.0000907 -0.0001157
28 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -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 -0.0001254 0.0001596 0.0553613 -0.0704780 0.0000724 -0.0000922 0.0000163 -0.0000208 0.0553620 -0.0704789
31 -0.0365290 0.0466814 -0.0000563 0.0000719 -0.0182727 0.0233512 0.0567738 -0.0725528 0.0000187 -0.0000239
32 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
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 -0.0000000 -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 0.2339836 0.3698831 0.4755263 0.7517155 -0.0024999 -0.0039519 0.3622322 0.5726194 0.0019698 0.0031138
5 -0.0002730 -0.0004312 0.0026267 0.0041494 0.4035137 0.6374269 0.0028411 0.0044880 -0.4022242 -0.6353898
6 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
7 0.2098791 0.3323074 -0.2145730 -0.3397393 0.0034161 0.0054089 0.2956500 0.4681107 0.0033629 0.0053246
8 0.4130602 0.6543286 0.0069093 0.0109450 0.0059612 0.0094432 -0.2283873 -0.3617882 0.0030471 0.0048270
9 0.0075810 0.0120333 -0.0024844 -0.0039435 -0.3274362 -0.5197385 -0.0003777 -0.0005995 -0.3289898 -0.5222045
10 -0.0100315 -0.0158374 -0.0060064 -0.0094827 0.0004438 0.0007006 -0.0150046 -0.0236887 -0.0001143 -0.0001804
11 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
12 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
13 -0.0001598 -0.0002528 0.0001287 0.0002037 -0.0640650 -0.1013652 0.0000148 0.0000234 0.0642833 0.1017107
14 0.0449511 0.0710309 0.0308981 0.0488246 -0.0000555 -0.0000876 0.0698494 0.1103746 0.0000598 0.0000944
15 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
16 -0.0172680 -0.0283609 -0.0521773 -0.0856959 -0.0000365 -0.0000600 -0.0265046 -0.0435311 0.0003630 0.0005962
17 0.0515910 0.0814531 0.0000473 0.0000746 0.0000653 0.0001030 -0.0268047 -0.0423199 -0.0000782 -0.0001235
18 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
19 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
20 0.0051359 0.0081968 -0.0709770 -0.1132765 0.0000169 0.0000270 0.0079928 0.0127562 -0.0000676 -0.0001079
21 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
22 -0.0000012 -0.0000019 -0.0000276 -0.0000436 -0.0366330 -0.0578974 0.0000942 0.0001488 0.0366859 0.0579810
23 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
24 0.0667631 0.1055579 -0.0000341 -0.0000539 0.0000802 0.0001268 -0.0345686 -0.0546558 -0.0000011 -0.0000017
25 0.0001106 0.0001749 -0.0000417 -0.0000659 -0.0453755 -0.0717595 -0.0001134 -0.0001794 -0.0454494 -0.0718763
26 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
27 0.0043908 0.0069612 -0.0298425 -0.0473127 -0.0000971 -0.0001539 0.0067671 0.0107286 -0.0000783 -0.0001242
28 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 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 -0.0001086 -0.0001716 0.0000626 0.0000990 0.0479149 0.0757374 -0.0000141 -0.0000223 0.0479156 0.0757385
31 -0.0315634 -0.0501722 -0.0157890 -0.0250977 -0.0000487 -0.0000773 -0.0490564 -0.0779785 0.0000162 0.0000257
32 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
k-point: 4 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 -0.2892751 -0.6915066 0.0000952 0.0002275 0.0000954 0.0002280 -0.0000007 -0.0000018 -0.3426673 -0.8191397
5 -0.0001798 -0.0004290 -0.2911499 -0.6946742 -0.2911513 -0.6946777 0.0000009 0.0000021 -0.0000513 -0.0001223
6 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 -0.2416534 -0.5742139 0.0001165 0.0002767 0.0001134 0.0002695 -0.0000173 -0.0000412 0.1572957 0.3737642
8 0.0000114 0.0000278 -0.0003297 -0.0008048 0.0003284 0.0008016 -0.3679899 -0.8982588 -0.0000064 -0.0000156
9 0.0000014 0.0000033 0.2375021 0.5682279 -0.2375004 -0.5682238 -0.0005257 -0.0012578 -0.0000012 -0.0000028
10 0.0129440 0.0308509 0.0000337 0.0000804 0.0000335 0.0000799 0.0000001 0.0000003 0.0040751 0.0097127
11 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
12 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
13 -0.0000088 -0.0000211 -0.0463836 -0.1107743 -0.0463834 -0.1107736 -0.0000000 -0.0000001 -0.0000118 -0.0000282
14 -0.0555271 -0.1329398 -0.0000503 -0.0001205 -0.0000504 -0.0001206 0.0000002 0.0000005 -0.0223792 -0.0535789
15 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
16 -0.0210545 -0.0512373 -0.0000123 -0.0000299 -0.0000122 -0.0000297 -0.0000002 -0.0000005 -0.0382175 -0.0930044
17 -0.0000001 -0.0000003 0.0000208 0.0000499 -0.0000207 -0.0000498 0.0458434 0.1100904 -0.0000000 -0.0000000
18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
19 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
20 0.0065873 0.0156674 0.0000091 0.0000216 0.0000090 0.0000215 -0.0000000 -0.0000000 -0.0517593 -0.1231055
21 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
22 0.0000058 0.0000140 -0.0264701 -0.0632096 -0.0264701 -0.0632095 -0.0000000 -0.0000000 0.0000170 0.0000406
23 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
24 -0.0000001 -0.0000001 -0.0000019 -0.0000046 0.0000019 0.0000046 0.0583078 0.1425028 -0.0000000 -0.0000000
25 0.0000000 0.0000001 -0.0330460 -0.0782429 0.0330459 0.0782428 -0.0000017 -0.0000041 0.0000000 0.0000001
26 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
27 0.0054605 0.0130159 0.0000064 0.0000153 0.0000063 0.0000151 0.0000000 0.0000001 -0.0216164 -0.0515257
28 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -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 -0.0345328 -0.0825429 0.0345327 0.0825428 0.0000213 0.0000509 0.0000001 0.0000001
31 0.0383645 0.0938871 -0.0000146 -0.0000358 -0.0000147 -0.0000359 -0.0000000 -0.0000001 0.0112441 0.0275170
32 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
k-point: 5 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 -0.6513709 0.3682251 0.0000608 -0.0000344 0.0000561 -0.0000317 -0.0000017 0.0000010 0.7737462 -0.4374048
5 -0.0000024 0.0000014 -0.6558354 0.3706456 0.6558386 -0.3706474 -0.0004082 0.0002307 0.0000027 -0.0000015
6 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
7 0.5437986 -0.3077618 0.0005307 -0.0003003 0.0005309 -0.0003005 0.0000334 -0.0000189 0.3511944 -0.1987578
8 0.0000228 -0.0000129 0.0003220 -0.0001821 -0.0003137 0.0001774 -0.8449876 0.4778368 0.0000123 -0.0000070
9 -0.0004949 0.0002788 0.5365180 -0.3022517 0.5365142 -0.3022495 0.0000065 -0.0000036 -0.0003756 0.0002116
10 0.0260938 -0.0147986 0.0001391 -0.0000789 0.0001396 -0.0000792 0.0000004 -0.0000002 -0.0079743 0.0045225
11 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
12 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
13 -0.0000000 0.0000000 -0.1041425 0.0588828 0.1041419 -0.0588824 -0.0000699 0.0000395 -0.0000001 0.0000001
14 -0.1251156 0.0706938 -0.0000821 0.0000464 -0.0000822 0.0000464 0.0000005 -0.0000003 0.0506958 -0.0286445
15 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
16 0.0482274 -0.0272426 0.0000428 -0.0000242 0.0000424 -0.0000239 0.0000005 -0.0000003 -0.0870260 0.0491591
17 -0.0000003 0.0000002 -0.0000173 0.0000097 0.0000173 -0.0000097 0.1037405 -0.0580735 0.0000000 -0.0000000
18 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
19 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
20 -0.0142129 0.0081210 0.0000909 -0.0000519 0.0000909 -0.0000519 0.0000000 -0.0000000 -0.1162455 0.0664206
21 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
22 0.0000001 -0.0000000 -0.0595921 0.0337466 0.0595920 -0.0337465 -0.0000209 0.0000119 0.0000000 -0.0000000
23 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
24 0.0000001 -0.0000001 0.0000078 -0.0000044 -0.0000077 0.0000044 -0.1341501 0.0758380 -0.0000000 0.0000000
25 0.0000383 -0.0000217 0.0740720 -0.0420293 0.0740719 -0.0420292 0.0000001 -0.0000001 -0.0000367 0.0000208
26 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
27 -0.0121173 0.0068834 0.0000967 -0.0000549 0.0000966 -0.0000549 -0.0000001 0.0000001 -0.0488206 0.0277333
28 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 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 -0.0000937 0.0000530 -0.0780440 0.0440904 -0.0780439 0.0440903 -0.0000001 0.0000000 0.0000897 -0.0000507
31 -0.0883692 0.0499516 0.0000783 -0.0000443 0.0000783 -0.0000443 0.0000001 -0.0000001 0.0260493 -0.0147246
32 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
k-point: 6 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 0.0542265 -0.4343122 -0.1101998 0.8826148 0.0006213 -0.0049764 0.0839490 -0.6723662 0.0004809 -0.0038520
5 0.0000772 -0.0006215 0.0006255 -0.0050377 0.0929534 -0.7486865 -0.0007332 0.0059056 0.0926566 -0.7462954
6 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
7 -0.0483347 0.3899275 -0.0494315 0.3987757 0.0008250 -0.0066557 -0.0681179 0.5495237 -0.0008803 0.0071016
8 -0.0941153 0.7681378 0.0015666 -0.0127861 0.0013006 -0.0106150 0.0520214 -0.4245816 -0.0005414 0.0044185
9 0.0016449 -0.0133798 0.0006220 -0.0050591 0.0749556 -0.6096787 0.0000450 -0.0003661 -0.0753107 0.6125670
10 -0.0022709 0.0184828 0.0013671 -0.0111272 -0.0000712 0.0005791 -0.0033961 0.0276410 -0.0000350 0.0002848
11 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
12 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
13 -0.0000292 0.0002358 -0.0000262 0.0002120 0.0147017 -0.1189243 -0.0000021 0.0000167 0.0147520 -0.1193311
14 -0.0103164 0.0833853 0.0070989 -0.0573786 0.0000158 -0.0001280 -0.0160315 0.1295793 -0.0000080 0.0000646
15 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
16 0.0037387 -0.0329954 -0.0113078 0.0997944 -0.0000170 0.0001501 0.0057386 -0.0506448 -0.0000767 0.0006766
17 0.0120742 -0.0956174 -0.0000116 0.0000921 -0.0000117 0.0000929 -0.0062725 0.0496726 -0.0000280 0.0002216
18 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
19 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
20 -0.0011462 0.0095938 -0.0158672 0.1328135 -0.0000050 0.0000415 -0.0017834 0.0149278 0.0000300 -0.0002513
21 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
22 -0.0000045 0.0000369 -0.0000007 0.0000058 -0.0083391 0.0679045 -0.0000217 0.0001767 -0.0083523 0.0680120
23 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
24 -0.0152281 0.1239825 -0.0000078 0.0000637 0.0000205 -0.0001667 0.0078854 -0.0642007 0.0000005 -0.0000037
25 -0.0000228 0.0001854 -0.0000156 0.0001270 -0.0103704 0.0843802 0.0000312 -0.0002540 0.0103855 -0.0845035
26 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
27 -0.0010049 0.0081679 -0.0068390 0.0555865 -0.0000343 0.0002788 -0.0015488 0.0125880 0.0000326 -0.0002648
28 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 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 -0.0000114 0.0000927 -0.0000268 0.0002182 -0.0109403 0.0889830 0.0000058 -0.0000472 0.0109406 -0.0889852
31 0.0072266 -0.0588055 -0.0036105 0.0293804 0.0000045 -0.0000367 0.0112320 -0.0913995 -0.0000096 0.0000780
32 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -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 -0.2597849 0.3522453 -0.0029780 0.0040379 0.5279427 -0.7158437 0.4021794 -0.5453196 -0.0023059 0.0031265
5 0.0003695 -0.0005014 0.4475762 -0.6073257 0.0030135 -0.0040890 0.0035313 -0.0047917 0.4461490 -0.6053891
6 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
7 -0.2330159 0.3163209 0.0039752 -0.0053964 -0.2383205 0.3235220 0.3284270 -0.4458423 -0.0042420 0.0057586
8 -0.4591349 0.6229892 0.0063464 -0.0086113 0.0076333 -0.0103574 -0.2537625 0.3443243 -0.0026448 0.0035886
9 -0.0080250 0.0108360 -0.3655828 0.4936379 -0.0030318 0.0040938 0.0002161 -0.0002918 0.3673121 -0.4959729
10 0.0110097 -0.0150159 0.0003450 -0.0004705 -0.0066299 0.0090424 -0.0164652 0.0224566 0.0001700 -0.0002319
11 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
12 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
13 0.0001409 -0.0001913 -0.0710710 0.0964787 0.0001268 -0.0001721 -0.0000100 0.0000136 -0.0713137 0.0968082
14 -0.0498012 0.0676716 0.0000764 -0.0001038 0.0342685 -0.0465653 0.0773897 -0.1051598 -0.0000386 0.0000525
15 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
16 0.0195398 -0.0268494 -0.0000891 0.0001225 -0.0590975 0.0812052 -0.0299923 0.0412120 -0.0004007 0.0005506
17 -0.0550390 0.0791146 0.0000534 -0.0000768 0.0000530 -0.0000762 -0.0285922 0.0410992 0.0001275 -0.0001832
18 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
19 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
20 -0.0057403 0.0077720 -0.0000248 0.0000336 -0.0794672 0.1075925 0.0089318 -0.0120930 0.0001503 -0.0002035
21 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
22 -0.0000221 0.0000300 -0.0406105 0.0550578 -0.0000034 0.0000047 0.0001057 -0.0001433 -0.0406747 0.0551449
23 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
24 -0.0741164 0.1005500 0.0000997 -0.0001352 -0.0000380 0.0000516 -0.0383788 0.0520667 0.0000022 -0.0000029
25 -0.0001109 0.0001506 -0.0504075 0.0684593 -0.0000758 0.0001029 -0.0001517 0.0002060 0.0504810 -0.0685592
26 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
27 0.0048728 -0.0066317 0.0001663 -0.0002263 0.0331622 -0.0451321 -0.0075099 0.0102206 -0.0001578 0.0002148
28 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -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 0.0000555 -0.0000753 0.0531956 -0.0721659 0.0001304 -0.0001769 0.0000282 -0.0000382 -0.0531969 0.0721676
31 -0.0352001 0.0476580 -0.0000219 0.0000297 0.0175865 -0.0238107 0.0547102 -0.0740731 0.0000467 -0.0000632
32 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 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 0.0000000 -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 0.9193809 -0.3505612 0.0001047 -0.0000399 0.0001055 -0.0000402 0.0004146 -0.0001581 0.0031088 -0.0011854
5 0.0004145 -0.0001581 -0.0001771 0.0000675 0.0001788 -0.0000682 -0.9193204 0.3505381 0.0000014 -0.0000006
6 -0.0000001 0.0000000 -0.6415065 0.2446073 0.6420946 -0.2448315 0.0002553 -0.0000973 -0.0001819 0.0000694
7 -0.0007352 0.0002803 0.6294267 -0.2400013 0.6289007 -0.2398007 0.0000010 -0.0000004 0.1786599 -0.0681232
8 -0.0028971 0.0011047 -0.1264818 0.0482277 -0.1261138 0.0480874 -0.0000001 0.0000000 0.8897825 -0.3392753
9 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
10 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
11 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
12 -0.0959527 0.0365869 -0.0000057 0.0000022 -0.0000054 0.0000021 -0.0000555 0.0000212 0.0013106 -0.0004997
13 0.0000564 -0.0000215 -0.0000088 0.0000034 0.0000083 -0.0000032 -0.0966100 0.0368375 -0.0000008 0.0000003
14 -0.0000341 0.0000130 0.0001485 -0.0000566 0.0001487 -0.0000567 -0.0000003 0.0000001 -0.0004372 0.0001667
15 -0.0003838 0.0001463 0.0000568 -0.0000217 0.0000566 -0.0000216 0.0000005 -0.0000002 0.0005492 -0.0002094
16 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
17 0.0000000 -0.0000000 0.0000001 -0.0000001 -0.0000002 0.0000001 0.0000000 -0.0000000 -0.0000000 0.0000000
18 0.0000191 -0.0000073 0.0974149 -0.0371444 0.1017636 -0.0388026 -0.0000009 0.0000003 -0.0111942 0.0042684
19 0.0000004 -0.0000001 0.1017412 -0.0387941 -0.0973925 0.0371359 0.0000369 -0.0000141 -0.0002578 0.0000983
20 0.0000329 -0.0000126 0.0078179 -0.0029810 0.0077994 -0.0029739 0.0000000 -0.0000000 0.1407493 -0.0536679
21 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000001 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
22 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
23 0.0000209 -0.0000080 0.0001095 -0.0000418 0.0001097 -0.0000418 -0.0000001 0.0000000 -0.0002293 0.0000874
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 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
28 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 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 -0.0000001 0.0000000 -0.0000518 0.0000198 0.0000518 -0.0000198 0.0000061 -0.0000023 0.0000001 -0.0000000
31 0.0000000 -0.0000000 0.0000595 -0.0000227 -0.0000580 0.0000221 0.0002120 -0.0000808 0.0000004 -0.0000002
32 -0.0000108 0.0000041 -0.0001899 0.0000724 -0.0001903 0.0000726 0.0000008 -0.0000003 -0.0000909 0.0000347

0
python/vasp/examples/simple/REPORT Normal file
View File

0
python/vasp/examples/simple/WAVECAR Normal file
View File

9
python/vasp/examples/simple/XDATCAR Normal file
View File

@ -0,0 +1,9 @@
unknown system
1
-1.493900 1.493900 1.493900
1.493900 -1.493900 1.493900
1.493900 1.493900 -1.493900
V
1
Direct configuration= 1
0.00000000 0.00000000 0.00000000

3102
python/vasp/examples/simple/vasprun.xml Normal file
View File

File diff suppressed because it is too large Load Diff

0
python/vasp/test/_inpconf/test_inpconf.py → python/vasp/test/_inpconf/test_all.py
View File

0
python/vasp/test/_plotools/test_plotools.py → python/vasp/test/_plotools/test_all.py
View File

0
python/vasp/test/_proj_group/__init__.py Normal file
View File

7
python/vasp/test/_proj_group/example_two_site.cfg Normal file
View File

@ -0,0 +1,7 @@
[Shell 1]
LSHELL = 2
IONS = 1 2
EWINDOW = -10.0 4.0

1
python/vasp/test/_proj_group/mytest.py
View File

@ -17,6 +17,7 @@ class MyTestCase(unittest.TestCase):
Initializes a custom equality function for comparing numpy arrays.
"""
super(MyTestCase, self).__init__(*args, **kwargs)
np.set_printoptions(suppress=True)
self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
def is_arrays_equal(self, arr1, arr2, msg=None):

22
python/vasp/test/_proj_group/projortho_2site.out Normal file
View File

@ -0,0 +1,22 @@
density matrix: [[[[ 0.47525736 0. -0. -0.00000002 0. ]
[ 0. 0.47423693 0.00000001 0.00000002 -0.00000001]
[-0. 0.00000001 0.48431167 -0. -0.0000001 ]
[-0.00000002 0.00000002 -0. 0.47433385 -0. ]
[ 0. -0.00000001 -0.0000001 -0. 0.48394721]]
[[ 0.47456722 0.00000001 0. 0.00000001 -0. ]
[ 0.00000001 0.47351901 0. -0. -0.00000001]
[ 0. 0. 0.4843115 0. 0.00000009]
[ 0.00000001 -0. 0. 0.47342511 0. ]
[-0. -0.00000001 0.00000009 0. 0.48394732]]]]
overlap matrix: [[[[ 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.]]
[[ 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.]]]]

61
python/vasp/test/_proj_group/test_two_site.py Normal file
View File

@ -0,0 +1,61 @@
import os
import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
import vaspio
import elstruct
from inpconf import ConfigParameters
from proj_shell import ProjectorShell
from proj_group import ProjectorGroup
import mytest
################################################################################
#
# TestProjectorGroup
#
################################################################################
class TestProjectorGroupTwoSite(mytest.MyTestCase):
"""
Tests for a two-site problem.
Class:
ProjectorGroup(sh_pars, proj_raw)
Scenarios:
- **test** that orthogonalization is correct
"""
def setUp(self):
conf_file = _rpath + 'example_two_site.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
vasp_data = vaspio.VaspData(_rpath + 'two_site/')
self.el_struct = elstruct.ElectronicStructure(vasp_data)
efermi = vasp_data.doscar.efermi
self.eigvals = vasp_data.eigenval.eigs - efermi
ferw = vasp_data.eigenval.ferw
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, ferw)
# Scenario 1
def test_ortho(self):
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'projortho_2site.out.test'
with open(testout, 'wt') as f:
f.write("density matrix: %s\n"%(dens_mat))
f.write("overlap matrix: %s\n"%(overl))
self.assertEqual(overl[0, 0, ...], np.eye(5))
self.assertEqual(overl[0, 1, ...], np.eye(5))
expected_file = _rpath + 'projortho_2site.out'
self.assertFileEqual(testout, expected_file)

507
python/vasp/test/_proj_group/two_site/DOSCAR Normal file
View File

@ -0,0 +1,507 @@
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 7.18104051 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
-0.830 0.0000E+00 0.1200E+02
-0.800 0.0000E+00 0.1200E+02
-0.770 0.0000E+00 0.1200E+02
-0.740 0.2488E-27 0.1200E+02
-0.710 0.4836E-10 0.1200E+02
-0.680 0.2483E-01 0.1200E+02
-0.650 0.8302E+01 0.1225E+02
-0.620 0.6672E-02 0.1225E+02
-0.590 0.7903E-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
-0.470 0.0000E+00 0.1225E+02
-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 0.2888E-32 0.1225E+02
2.860 0.6556E-13 0.1225E+02
2.890 0.7723E-02 0.1225E+02
2.920 0.1789E+02 0.1279E+02
2.950 0.3208E+02 0.1375E+02
2.980 0.2734E-01 0.1375E+02
3.010 0.2610E-40 0.1375E+02
3.040 0.2462E-18 0.1375E+02
3.070 0.1786E-04 0.1375E+02
3.100 -0.2492E+01 0.1368E+02
3.130 0.6907E+02 0.1575E+02
3.160 0.8437E-01 0.1575E+02
3.190 0.2233E-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 0.2804E-24 0.1575E+02
5.020 0.7076E-08 0.1575E+02
5.050 0.2460E+00 0.1576E+02
5.080 0.5234E+02 0.1733E+02
5.110 -0.2541E+01 0.1725E+02
5.140 0.5149E+02 0.1880E+02
5.170 -0.1527E+01 0.1875E+02
5.200 0.5141E-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 0.9782E-42 0.1875E+02
5.590 0.2509E-19 0.1875E+02
5.620 0.5062E-05 0.1875E+02
5.650 -0.1517E+01 0.1870E+02
5.680 0.5148E+02 0.2025E+02
5.710 0.3704E-01 0.2025E+02
5.740 0.1305E-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
6.040 0.0000E+00 0.2025E+02
6.070 0.0000E+00 0.2025E+02
6.100 0.0000E+00 0.2025E+02
6.130 0.0000E+00 0.2025E+02
6.160 0.0000E+00 0.2025E+02
6.190 0.0000E+00 0.2025E+02
6.220 0.0000E+00 0.2025E+02
6.250 0.0000E+00 0.2025E+02
6.280 0.0000E+00 0.2025E+02
6.310 0.0000E+00 0.2025E+02
6.340 0.0000E+00 0.2025E+02
6.370 0.0000E+00 0.2025E+02
6.400 0.0000E+00 0.2025E+02
6.430 0.0000E+00 0.2025E+02
6.460 0.0000E+00 0.2025E+02
6.490 0.0000E+00 0.2025E+02
6.520 0.0000E+00 0.2025E+02
6.550 0.0000E+00 0.2025E+02
6.580 0.0000E+00 0.2025E+02
6.610 0.0000E+00 0.2025E+02
6.640 0.0000E+00 0.2025E+02
6.670 0.1433E-28 0.2025E+02
6.700 0.1226E-10 0.2025E+02
6.730 0.3668E-01 0.2025E+02
6.760 0.2170E+02 0.2090E+02
6.790 0.3260E+01 0.2100E+02
6.820 0.9804E-03 0.2100E+02
6.850 0.0000E+00 0.2100E+02
6.880 0.0000E+00 0.2100E+02
6.910 0.0000E+00 0.2100E+02
6.940 0.0000E+00 0.2100E+02
6.970 0.0000E+00 0.2100E+02
7.000 0.0000E+00 0.2100E+02
7.030 0.0000E+00 0.2100E+02
7.060 0.0000E+00 0.2100E+02
7.090 0.5672E-33 0.2100E+02
7.120 0.2848E-13 0.2100E+02
7.150 0.7939E-02 0.2100E+02
7.180 0.2345E+02 0.2170E+02
7.210 0.7645E+02 0.2400E+02
7.240 0.9203E-01 0.2400E+02
7.270 0.0000E+00 0.2400E+02
7.300 0.0000E+00 0.2400E+02
7.330 0.0000E+00 0.2400E+02
7.360 0.0000E+00 0.2400E+02
7.390 0.0000E+00 0.2400E+02
7.420 0.0000E+00 0.2400E+02
7.450 0.0000E+00 0.2400E+02
7.480 0.0000E+00 0.2400E+02
7.510 0.0000E+00 0.2400E+02
7.540 0.0000E+00 0.2400E+02
7.570 0.3138E-33 0.2400E+02
7.600 0.1523E-13 0.2400E+02
7.630 0.4090E-02 0.2400E+02
7.660 0.1198E+02 0.2436E+02
7.690 0.3797E+02 0.2550E+02
7.720 0.4503E-01 0.2550E+02
7.750 0.0000E+00 0.2550E+02
7.780 0.0000E+00 0.2550E+02
7.810 0.0000E+00 0.2550E+02
7.840 0.0000E+00 0.2550E+02
7.870 0.0000E+00 0.2550E+02
7.900 0.0000E+00 0.2550E+02
7.930 0.0000E+00 0.2550E+02
7.960 0.0000E+00 0.2550E+02
7.990 0.0000E+00 0.2550E+02
8.020 0.0000E+00 0.2550E+02
8.050 0.0000E+00 0.2550E+02
8.080 0.0000E+00 0.2550E+02
8.110 0.0000E+00 0.2550E+02
8.140 0.0000E+00 0.2550E+02
8.170 0.0000E+00 0.2550E+02
8.200 0.0000E+00 0.2550E+02
8.230 0.0000E+00 0.2550E+02
8.260 0.0000E+00 0.2550E+02
8.290 0.1592E-32 0.2550E+02
8.320 0.4435E-13 0.2550E+02
8.350 0.6531E-02 0.2550E+02
8.380 0.1623E+02 0.2599E+02
8.410 0.3374E+02 0.2700E+02
8.440 0.3142E-01 0.2700E+02
8.470 0.0000E+00 0.2700E+02
8.500 0.0000E+00 0.2700E+02
8.530 0.0000E+00 0.2700E+02
8.560 0.0000E+00 0.2700E+02
8.590 0.0000E+00 0.2700E+02
8.620 0.0000E+00 0.2700E+02
8.650 0.0000E+00 0.2700E+02
8.680 0.0000E+00 0.2700E+02
8.710 0.0000E+00 0.2700E+02
8.740 0.4285E-32 0.2700E+02
8.770 0.5798E-13 0.2700E+02
8.800 0.3880E-02 0.2700E+02
8.830 0.6516E+01 0.2720E+02
8.860 0.6041E+02 0.2901E+02
8.890 -0.2620E+00 0.2900E+02
8.920 0.4197E-06 0.2900E+02
8.950 0.0000E+00 0.2900E+02
8.980 0.0000E+00 0.2900E+02
9.010 0.0000E+00 0.2900E+02
9.040 0.0000E+00 0.2900E+02
9.070 0.0000E+00 0.2900E+02
9.100 0.0000E+00 0.2900E+02
9.130 0.1250E-38 0.2900E+02
9.160 0.3526E-17 0.2900E+02
9.190 0.7101E-04 0.2900E+02
9.220 -0.2553E+01 0.2892E+02
9.250 0.5231E+02 0.3049E+02
9.280 0.3427E+00 0.3050E+02
9.310 0.3451E+02 0.3154E+02
9.340 -0.1283E+01 0.3150E+02
9.370 0.6517E-05 0.3150E+02
9.400 0.0000E+00 0.3150E+02
9.430 0.0000E+00 0.3150E+02
9.460 0.0000E+00 0.3150E+02
9.490 0.0000E+00 0.3150E+02
9.520 0.0000E+00 0.3150E+02
9.550 0.0000E+00 0.3150E+02
9.580 0.0000E+00 0.3150E+02
9.610 0.0000E+00 0.3150E+02
9.640 0.0000E+00 0.3150E+02
9.670 0.0000E+00 0.3150E+02
9.700 0.0000E+00 0.3150E+02
9.730 0.0000E+00 0.3150E+02
9.760 0.0000E+00 0.3150E+02
9.790 0.0000E+00 0.3150E+02
9.820 0.0000E+00 0.3150E+02
9.850 0.0000E+00 0.3150E+02
9.880 0.0000E+00 0.3150E+02
9.910 0.5185E-47 0.3150E+02
9.940 0.4714E-23 0.3150E+02
9.970 0.3796E-07 0.3150E+02
10.000 0.1971E+00 0.3151E+02
10.030 0.5196E+02 0.3306E+02
10.060 -0.2154E+01 0.3300E+02
10.090 0.1455E-04 0.3300E+02
10.120 0.1360E-38 0.3300E+02
10.150 0.3001E-17 0.3300E+02
10.180 0.4673E-04 0.3300E+02
10.210 -0.1230E+01 0.3296E+02
10.240 0.2611E+02 0.3375E+02
10.270 0.1168E+00 0.3375E+02
10.300 0.0000E+00 0.3375E+02
10.330 0.0000E+00 0.3375E+02
10.360 0.0000E+00 0.3375E+02
10.390 0.0000E+00 0.3375E+02
10.420 0.0000E+00 0.3375E+02
10.450 0.0000E+00 0.3375E+02
10.480 0.0000E+00 0.3375E+02
10.510 0.0000E+00 0.3375E+02
10.540 0.1225E-32 0.3375E+02
10.570 0.3736E-13 0.3375E+02
10.600 0.6064E-02 0.3375E+02
10.630 0.1551E+02 0.3422E+02
10.660 0.3445E+02 0.3525E+02
10.690 0.3336E-01 0.3525E+02
10.720 0.0000E+00 0.3525E+02
10.750 0.0000E+00 0.3525E+02
10.780 0.0000E+00 0.3525E+02
10.810 0.0000E+00 0.3525E+02
10.840 0.0000E+00 0.3525E+02
10.870 0.0000E+00 0.3525E+02
10.900 0.0000E+00 0.3525E+02
10.930 0.0000E+00 0.3525E+02
10.960 0.0000E+00 0.3525E+02
10.990 0.0000E+00 0.3525E+02
11.020 0.0000E+00 0.3525E+02
11.050 0.0000E+00 0.3525E+02
11.080 0.0000E+00 0.3525E+02
11.110 0.0000E+00 0.3525E+02
11.140 0.0000E+00 0.3525E+02
11.170 0.0000E+00 0.3525E+02
11.200 0.0000E+00 0.3525E+02
11.230 0.0000E+00 0.3525E+02
11.260 0.0000E+00 0.3525E+02
11.290 0.0000E+00 0.3525E+02
11.320 0.0000E+00 0.3525E+02
11.350 0.0000E+00 0.3525E+02
11.380 0.0000E+00 0.3525E+02
11.410 0.0000E+00 0.3525E+02
11.440 0.0000E+00 0.3525E+02
11.470 0.0000E+00 0.3525E+02
11.500 0.0000E+00 0.3525E+02
11.530 0.0000E+00 0.3525E+02
11.560 0.0000E+00 0.3525E+02
11.590 0.0000E+00 0.3525E+02
11.620 0.0000E+00 0.3525E+02
11.650 0.0000E+00 0.3525E+02
11.680 0.0000E+00 0.3525E+02
11.710 0.0000E+00 0.3525E+02
11.740 0.0000E+00 0.3525E+02
11.770 0.0000E+00 0.3525E+02
11.800 0.0000E+00 0.3525E+02
11.830 0.0000E+00 0.3525E+02
11.860 0.0000E+00 0.3525E+02
11.890 0.0000E+00 0.3525E+02
11.920 0.0000E+00 0.3525E+02
11.950 0.0000E+00 0.3525E+02
11.980 0.0000E+00 0.3525E+02
12.010 0.0000E+00 0.3525E+02
12.040 0.0000E+00 0.3525E+02
12.070 0.0000E+00 0.3525E+02
12.100 0.0000E+00 0.3525E+02
12.130 0.0000E+00 0.3525E+02
12.160 0.0000E+00 0.3525E+02
12.190 0.0000E+00 0.3525E+02
12.220 0.0000E+00 0.3525E+02
12.250 0.0000E+00 0.3525E+02
12.280 0.0000E+00 0.3525E+02
12.310 0.0000E+00 0.3525E+02
12.340 0.0000E+00 0.3525E+02
12.370 0.0000E+00 0.3525E+02
12.400 0.0000E+00 0.3525E+02
12.430 0.0000E+00 0.3525E+02
12.460 0.0000E+00 0.3525E+02
12.490 0.0000E+00 0.3525E+02
12.520 0.0000E+00 0.3525E+02
12.550 0.0000E+00 0.3525E+02
12.580 0.0000E+00 0.3525E+02
12.610 0.0000E+00 0.3525E+02
12.640 0.0000E+00 0.3525E+02
12.670 0.0000E+00 0.3525E+02
12.700 0.0000E+00 0.3525E+02
12.730 0.0000E+00 0.3525E+02
12.760 0.0000E+00 0.3525E+02
12.790 0.0000E+00 0.3525E+02
12.820 0.0000E+00 0.3525E+02
12.850 0.0000E+00 0.3525E+02
12.880 0.0000E+00 0.3525E+02
12.910 0.0000E+00 0.3525E+02
12.940 0.0000E+00 0.3525E+02
12.970 0.0000E+00 0.3525E+02
13.000 0.0000E+00 0.3525E+02

278
python/vasp/test/_proj_group/two_site/EIGENVAL Normal file
View File

@ -0,0 +1,278 @@
2 2 1 1
0.1333597E+02 0.2987800E-09 0.2987800E-09 0.2987800E-09 0.4000000E-15
1.000000000000000E-004
CAR
unknown system
22 8 32
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
1 -31.124880 1.000000
2 -31.124874 1.000000
3 -31.124874 1.000000
4 -30.472930 1.000000
5 -30.472924 1.000000
6 -30.472924 1.000000
7 -0.656307 1.000000
8 3.114522 1.000000
9 3.114528 1.000000
10 6.756072 1.000000
11 6.756072 1.000000
12 6.756072 1.000000
13 8.830522 0.000000
14 8.830531 0.000000
15 10.218787 0.000000
16 10.218787 0.000000
17 10.218787 0.000000
18 16.385699 0.000000
19 16.385700 0.000000
20 16.385700 0.000000
21 23.245995 0.000000
22 23.246000 0.000000
23 27.038149 0.000000
24 27.038150 0.000000
25 27.038150 0.000000
26 28.124413 0.000000
27 33.563563 0.000000
28 33.563565 0.000000
29 37.108602 0.000000
30 37.108873 0.000000
31 37.746833 0.000000
32 37.746834 0.000000
0.5000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
1 -30.987454 1.000000
2 -30.987388 1.000000
3 -30.789046 1.000000
4 -30.789034 1.000000
5 -30.788977 1.000000
6 -30.788976 1.000000
7 3.111139 1.000000
8 3.111157 1.000000
9 5.662773 1.000000
10 5.662787 1.000000
11 7.182630 0.335141
12 7.182634 0.334747
13 7.182662 0.331934
14 7.182666 0.331528
15 8.381678 0.000000
16 8.381711 0.000000
17 10.018597 0.000000
18 10.018623 0.000000
19 23.630028 0.000000
20 23.630171 0.000000
21 23.955319 0.000000
22 23.955321 0.000000
23 23.955382 0.000000
24 23.955382 0.000000
25 24.866018 0.000000
26 24.866056 0.000000
27 37.108331 0.000000
28 37.108412 0.000000
29 37.172288 0.000000
30 37.172292 0.000000
31 37.172407 0.000000
32 37.172413 0.000000
0.0000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
1 -30.987448 1.000000
2 -30.987392 1.000000
3 -30.789046 1.000000
4 -30.789039 1.000000
5 -30.788977 1.000000
6 -30.788972 1.000000
7 3.111143 1.000000
8 3.111153 1.000000
9 5.662777 1.000000
10 5.662782 1.000000
11 7.182634 0.334722
12 7.182634 0.334683
13 7.182661 0.331997
14 7.182662 0.331934
15 8.381675 0.000000
16 8.381715 0.000000
17 10.018600 0.000000
18 10.018620 0.000000
19 23.630026 0.000000
20 23.630173 0.000000
21 23.955324 0.000000
22 23.955325 0.000000
23 23.955377 0.000000
24 23.955378 0.000000
25 24.866023 0.000000
26 24.866052 0.000000
27 37.108331 0.000000
28 37.108412 0.000000
29 37.172291 0.000000
30 37.172292 0.000000
31 37.172407 0.000000
32 37.172409 0.000000
0.5000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
1 -31.432994 1.000000
2 -31.432989 1.000000
3 -30.770785 1.000000
4 -30.770716 1.000000
5 -30.481186 1.000000
6 -30.481182 1.000000
7 2.921354 1.000000
8 2.921370 1.000000
9 5.127236 1.000000
10 5.127241 1.000000
11 7.662589 0.000000
12 7.662596 0.000000
13 8.844138 0.000000
14 8.844140 0.000000
15 9.229178 0.000000
16 9.229202 0.000000
17 10.631838 0.000000
18 10.631842 0.000000
19 16.556229 0.000000
20 16.556267 0.000000
21 22.179203 0.000000
22 22.179209 0.000000
23 26.193084 0.000000
24 26.193195 0.000000
25 29.429253 0.000000
26 29.429260 0.000000
27 32.939278 0.000000
28 32.939297 0.000000
29 36.050794 0.000000
30 36.050795 0.000000
31 37.108582 0.000000
32 37.108662 0.000000
0.0000000E+00 0.0000000E+00 0.5000000E+00 0.1250000E+00
1 -30.987460 1.000000
2 -30.987393 1.000000
3 -30.789039 1.000000
4 -30.789034 1.000000
5 -30.788976 1.000000
6 -30.788972 1.000000
7 3.111137 1.000000
8 3.111156 1.000000
9 5.662778 1.000000
10 5.662792 1.000000
11 7.182630 0.335147
12 7.182633 0.334792
13 7.182663 0.331859
14 7.182666 0.331515
15 8.381679 0.000000
16 8.381711 0.000000
17 10.018591 0.000000
18 10.018618 0.000000
19 23.630031 0.000000
20 23.630174 0.000000
21 23.955319 0.000000
22 23.955320 0.000000
23 23.955383 0.000000
24 23.955384 0.000000
25 24.866015 0.000000
26 24.866055 0.000000
27 37.108331 0.000000
28 37.108412 0.000000
29 37.172287 0.000000
30 37.172292 0.000000
31 37.172408 0.000000
32 37.172413 0.000000
0.5000000E+00 0.0000000E+00 0.5000000E+00 0.1250000E+00
1 -31.432995 1.000000
2 -31.432995 1.000000
3 -30.770773 1.000000
4 -30.770715 1.000000
5 -30.481188 1.000000
6 -30.481187 1.000000
7 2.921349 1.000000
8 2.921378 1.000000
9 5.127238 1.000000
10 5.127239 1.000000
11 7.662591 0.000000
12 7.662592 0.000000
13 8.844141 0.000000
14 8.844147 0.000000
15 9.229167 0.000000
16 9.229200 0.000000
17 10.631839 0.000000
18 10.631840 0.000000
19 16.556226 0.000000
20 16.556272 0.000000
21 22.179205 0.000000
22 22.179206 0.000000
23 26.193080 0.000000
24 26.193202 0.000000
25 29.429256 0.000000
26 29.429258 0.000000
27 32.939275 0.000000
28 32.939300 0.000000
29 36.050794 0.000000
30 36.050794 0.000000
31 37.108582 0.000000
32 37.108662 0.000000
0.0000000E+00 0.5000000E+00 0.5000000E+00 0.1250000E+00
1 -31.432998 1.000000
2 -31.432992 1.000000
3 -30.770778 1.000000
4 -30.770710 1.000000
5 -30.481190 1.000000
6 -30.481184 1.000000
7 2.921355 1.000000
8 2.921373 1.000000
9 5.127236 1.000000
10 5.127241 1.000000
11 7.662588 0.000000
12 7.662596 0.000000
13 8.844143 0.000000
14 8.844145 0.000000
15 9.229171 0.000000
16 9.229196 0.000000
17 10.631837 0.000000
18 10.631842 0.000000
19 16.556230 0.000000
20 16.556269 0.000000
21 22.179202 0.000000
22 22.179209 0.000000
23 26.193085 0.000000
24 26.193198 0.000000
25 29.429253 0.000000
26 29.429261 0.000000
27 32.939278 0.000000
28 32.939297 0.000000
29 36.050794 0.000000
30 36.050794 0.000000
31 37.108582 0.000000
32 37.108662 0.000000
0.5000000E+00 0.5000000E+00 0.5000000E+00 0.1250000E+00
1 -30.950165 1.000000
2 -30.950158 1.000000
3 -30.950153 1.000000
4 -30.950097 1.000000
5 -30.950096 1.000000
6 -30.950092 1.000000
7 5.070416 1.000000
8 5.070421 1.000000
9 5.070421 1.000000
10 5.070433 1.000000
11 5.070434 1.000000
12 5.070439 1.000000
13 9.298057 0.000000
14 9.298071 0.000000
15 9.298088 0.000000
16 9.298096 0.000000
17 16.720923 0.000000
18 16.720930 0.000000
19 16.720930 0.000000
20 16.720956 0.000000
21 16.720958 0.000000
22 16.720964 0.000000
23 18.168440 0.000000
24 18.168558 0.000000
25 37.109107 0.000000
26 37.109188 0.000000
27 39.605291 0.000000
28 39.605295 0.000000
29 39.605296 0.000000
30 39.605347 0.000000
31 39.605347 0.000000
32 39.605351 0.000000

11
python/vasp/test/_proj_group/two_site/IBZKPT Normal file
View File

@ -0,0 +1,11 @@
Automatically generated mesh
8
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.50000000000000 0.00000000000000 0.00000000000000 1
0.00000000000000 0.50000000000000 0.00000000000000 1
0.50000000000000 0.50000000000000 0.00000000000000 1
0.00000000000000 0.00000000000000 0.50000000000000 1
0.50000000000000 0.00000000000000 0.50000000000000 1
0.00000000000000 0.50000000000000 0.50000000000000 1
0.50000000000000 0.50000000000000 0.50000000000000 1

2561
python/vasp/test/_proj_group/two_site/LOCPROJ Normal file
View File

File diff suppressed because it is too large Load Diff

11
python/vasp/test/_proj_group/two_site/POSCAR Normal file
View File

@ -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

580
python/vasp/test/_proj_group/two_site/PROJCAR Normal file
View File

@ -0,0 +1,580 @@
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
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
6 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
7 -0.0000002 -0.0000003 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000003 -0.0000004 0.0000000 0.0000000
8 0.4993653 0.6215136 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0060000 -0.0074676 0.0000000 0.0000000
9 0.0060597 0.0074187 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5043574 0.6174689 0.0000000 0.0000000
10 0.0000000 0.0000000 0.0751752 0.0933225 -0.0070280 -0.0087245 -0.0000000 -0.0000000 0.4443173 0.5515718
11 -0.0000000 -0.0000000 0.4636310 0.5328836 0.0368210 0.0423199 -0.0000000 -0.0000000 -0.0778609 -0.0894905
12 -0.0000000 -0.0000000 0.0338995 0.0413292 -0.4541758 -0.5537033 0.0000000 0.0000000 -0.0129195 -0.0157508
13 -0.3814060 -0.4172977 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0031246 0.0034187 0.0000000 0.0000000
14 -0.0029503 -0.0035710 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.3600764 -0.4358365 0.0000000 0.0000000
15 0.0000000 0.0000000 -0.2971392 -0.3675829 0.0848921 0.1050182 -0.0000000 -0.0000000 -0.2672526 -0.3306108
16 -0.0000000 -0.0000000 -0.2752456 -0.3425825 -0.1547614 -0.1926253 -0.0000000 -0.0000000 0.2568672 0.3197071
17 0.0000000 0.0000000 0.0482436 0.0592628 -0.3697790 -0.4542519 -0.0000000 -0.0000000 -0.1710989 -0.2101824
18 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
19 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
20 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
21 0.0619751 0.0718842 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0007816 -0.0009066 0.0000000 -0.0000000
22 -0.0007607 -0.0009243 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0603132 -0.0732844 -0.0000000 0.0000000
23 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 -0.0000001 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000001 -0.0000001 -0.0000000 0.0000000
27 0.0537961 0.0666049 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0021626 -0.0026775 -0.0000000 -0.0000000
28 -0.0022721 -0.0025852 0.0000000 0.0000000 0.0000000 0.0000000 -0.0565204 -0.0643092 -0.0000000 0.0000000
29 -0.0000001 -0.0000001 -0.0000006 -0.0000016 -0.0000007 -0.0000019 -0.0000000 -0.0000000 0.0000006 0.0000016
30 -0.0000000 -0.0000001 0.0000010 -0.0000010 0.0000012 -0.0000012 -0.0000000 -0.0000000 -0.0000010 0.0000009
31 -0.0000000 -0.0000000 -0.0788072 -0.0802025 0.0674365 0.0706429 0.0000000 0.0000000 0.0029621 0.0031525
32 -0.0000000 -0.0000000 0.0353893 0.0417807 0.0365145 0.0443586 0.0000000 0.0000000 0.0789376 0.0983344
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 0.0000001 -0.0000016 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000002 0.0000024 0.0000000 -0.0000000
2 0.0113784 -0.1105110 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0171756 0.1668154 -0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000 -0.0000014 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
4 -0.0000000 0.0000000 -0.0000000 0.0000002 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000002 -0.0000020
5 0.0000000 0.0000001 0.0176410 0.0920772 -0.0000000 0.0000000 -0.0000000 -0.0000001 0.0050893 0.0265693
6 -0.0000000 0.0000000 0.0034804 -0.0268275 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0120653 0.0929723
7 0.0000484 -0.0005501 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000730 0.0008304 -0.0000000 -0.0000000
8 -0.0083342 -0.5467386 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0125804 0.8252948 -0.0000000 0.0000000
9 -0.0000338 0.0003850 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000170 0.0001937 -0.0000000 0.0000000
10 -0.0662621 0.7669220 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0333408 0.3858890 -0.0000000 0.0000000
11 -0.0000000 0.0000000 -0.2950379 0.9148148 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000651 -0.0002018
12 0.0000000 -0.0000000 -0.0000261 0.0002104 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.1182438 0.9539140
13 -0.0000000 0.0000000 0.0000020 -0.0000211 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000070 0.0000754
14 -0.0000000 -0.0000000 0.0000068 -0.0000604 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000008 0.0000070
15 0.0000000 0.0000001 0.0000000 0.0000000 0.2383886 0.9365695 -0.0000000 -0.0000001 0.0000000 0.0000000
16 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000170 0.0000811 0.0000000 -0.0000000 0.0000000 -0.0000000
17 -0.0194313 0.2049859 0.0000000 0.0000000 0.0000000 -0.0000002 0.0293315 -0.3094260 0.0000000 -0.0000000
18 0.0000015 -0.0000156 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000022 0.0000235 -0.0000000 -0.0000000
19 0.0099711 -0.1364541 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0050171 -0.0686588 -0.0000000 0.0000000
20 0.0000006 -0.0000087 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000003 -0.0000044 -0.0000000 0.0000000
21 0.0000000 -0.0000000 0.0636995 -0.1360804 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0071568 0.0152890
22 -0.0000000 0.0000000 -0.0019125 0.0167724 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0170223 0.1492841
23 0.0000000 -0.0000000 -0.0000017 0.0000179 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000025 -0.0000265
24 -0.0000000 -0.0000000 0.0000026 -0.0000281 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000024 -0.0000261
25 -0.0000005 0.0000056 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000008 -0.0000084 0.0000000 -0.0000000
26 0.0030917 -0.0428963 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0046669 0.0647514 0.0000000 -0.0000000
27 -0.0034702 0.0464363 0.0000000 0.0000000 0.0000024 0.0000000 0.0052382 -0.0700954 0.0000000 0.0000000
28 0.0000001 -0.0000001 0.0000000 0.0000000 -0.0000008 -0.0000025 -0.0000002 0.0000001 -0.0000000 -0.0000000
29 -0.0000000 0.0000002 0.0000466 -0.0011300 0.0000029 0.0000093 0.0000000 -0.0000003 0.0026332 -0.0446613
30 0.0000001 0.0000001 0.0236910 -0.0379513 0.0000055 0.0000052 -0.0000001 -0.0000002 -0.0006158 0.0009487
31 0.0000002 0.0000000 -0.0000000 -0.0000048 0.0000103 -0.0000035 -0.0000003 -0.0000001 -0.0000012 0.0000005
32 0.0000000 0.0000001 0.0000004 -0.0000004 0.0000040 0.0000055 -0.0000000 -0.0000002 -0.0000006 0.0000040
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 -0.0000008 0.0000014 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000012 0.0000022 -0.0000000 0.0000000
2 0.0536125 -0.0973028 0.0000000 -0.0000000 0.0000001 -0.0000001 0.0809277 -0.1468778 -0.0000000 0.0000000
3 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000006 0.0000015 0.0000000 -0.0000000 -0.0000000 0.0000001
4 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000001 -0.0000001 0.0000000 0.0000000 0.0000006 -0.0000012
5 0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0307984 0.0925793 0.0000001 -0.0000002 0.0004215 -0.0012671
6 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0006304 0.0011772 -0.0000000 0.0000000 -0.0460574 0.0860127
7 -0.0004505 0.0008529 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0006800 0.0012874 0.0000000 -0.0000000
8 0.2737715 -0.4733288 0.0000000 -0.0000000 -0.0000000 0.0000000 0.4132553 -0.7144850 0.0000000 -0.0000000
9 0.0004889 -0.0009702 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0002460 0.0004882 0.0000000 -0.0000000
10 0.3702846 -0.6748697 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.1863141 0.3395704 0.0000000 -0.0000000
11 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.3962403 0.8757436 -0.0000000 0.0000001 0.0002071 -0.0004577
12 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0002382 0.0004423 -0.0000000 0.0000000 -0.4558792 0.8462313
13 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000094 -0.0000173 -0.0000000 0.0000000 0.0000288 -0.0000529
14 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000300 -0.0000567 -0.0000000 0.0000000 0.0000060 -0.0000113
15 -0.0000000 0.0000000 0.1988300 -0.9457581 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
16 -0.0000000 0.0000000 0.0000252 -0.0000539 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
17 0.1042051 -0.1775901 0.0000000 -0.0000000 -0.0000000 0.0000000 0.1572973 -0.2680717 -0.0000000 0.0000000
18 0.0000035 -0.0000066 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000053 -0.0000099 0.0000000 -0.0000000
19 -0.0656644 0.1200305 0.0000000 0.0000000 -0.0000000 0.0000001 0.0330400 -0.0603951 0.0000000 -0.0000000
20 0.0000038 -0.0000100 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000019 0.0000050 0.0000000 -0.0000000
21 0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0582703 0.1392301 -0.0000000 0.0000000 -0.0034534 0.0082515
22 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0042604 -0.0078652 0.0000000 -0.0000000 -0.0718870 0.1327128
23 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000213 -0.0000392 0.0000000 0.0000000 -0.0000007 0.0000013
24 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000036 0.0000067 -0.0000000 0.0000000 0.0000197 -0.0000363
25 0.0000080 -0.0000147 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000121 -0.0000221 0.0000000 0.0000000
26 0.0205320 -0.0377900 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0309929 -0.0570437 0.0000000 -0.0000000
27 -0.0237111 0.0400768 0.0000027 -0.0000011 0.0000000 -0.0000000 -0.0357918 0.0604958 0.0000000 0.0000000
28 -0.0000001 0.0000001 0.0000024 -0.0000007 0.0000000 -0.0000000 -0.0000002 0.0000002 0.0000000 -0.0000000
29 0.0000000 0.0000000 -0.0000009 0.0000025 0.0233009 -0.0381762 0.0000001 0.0000001 -0.0008169 0.0013496
30 -0.0000000 0.0000000 -0.0000014 0.0000011 0.0007556 -0.0013849 -0.0000000 0.0000000 0.0212748 -0.0393413
31 -0.0000000 0.0000001 -0.0000036 0.0000011 0.0000035 -0.0000062 -0.0000000 0.0000001 0.0000002 -0.0000003
32 0.0000000 -0.0000000 0.0000015 0.0000010 -0.0000001 -0.0000001 0.0000000 -0.0000000 0.0000029 -0.0000054
k-point: 4 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
6 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
7 -0.0001682 -0.0006832 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.2123321 -0.8624026
8 0.1779057 0.7264932 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000001 -0.0001987 -0.0008115
9 -0.0000000 -0.0000000 0.1797370 0.7298530 0.0003220 0.0013075 -0.0000000 -0.0000000 0.0000000 0.0000000
10 -0.0000000 -0.0000000 0.0003220 0.0013075 -0.1797645 -0.7298462 0.0000000 0.0000000 0.0000000 0.0000000
11 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
12 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
13 0.1489644 0.6047992 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000012 -0.0000050 0.0016630 0.0067520
14 -0.0025660 -0.0104219 0.0000000 0.0000001 -0.0000000 -0.0000000 0.0000000 0.0000001 0.0964760 0.3918438
15 0.0000030 0.0000016 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.8556989 0.4550696 -0.0000000 -0.0000000
16 -0.0000000 -0.0000000 -0.0000000 -0.0000001 -0.0000000 -0.0000000 -0.0000237 -0.0000961 -0.0000005 -0.0000019
17 0.0000000 0.0000000 0.1470322 0.5973601 -0.0012070 -0.0049039 0.0000000 0.0000000 -0.0000000 -0.0000000
18 -0.0000000 -0.0000000 0.0012072 0.0049038 0.1470607 0.5973531 0.0000000 0.0000001 0.0000000 0.0000000
19 0.0000108 0.0000437 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0008925 -0.0036249
20 0.0054791 0.0225087 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000002 0.0000017 0.0000071
21 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
22 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
23 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 0.0305563 0.1241051 0.0000729 0.0002961 0.0000000 0.0000000 -0.0000000 -0.0000000
26 0.0000000 0.0000000 0.0000729 0.0002961 -0.0305706 -0.1241016 -0.0000000 -0.0000000 -0.0000000 -0.0000000
27 0.0362864 0.1475730 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000001 -0.0000001 0.0000263 0.0001067
28 -0.0000667 -0.0002711 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000002 0.0143051 0.0581011
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 -0.0526661 -0.0164144 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000001 0.0000005 -0.0000003 0.0000000
32 -0.0000000 0.0000002 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000002 -0.0000006 -0.0239676 -0.0973457
k-point: 5 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 0.0000003 -0.0000015 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
2 0.0362007 -0.1793360 0.0000000 -0.0000000 -0.0000000 0.0000001 -0.0000000 0.0000000 -0.0000000 0.0000000
3 0.0000000 -0.0000000 -0.0000003 0.0000013 -0.0000001 0.0000001 0.0000000 -0.0000000 -0.0000000 0.0000000
4 -0.0000000 0.0000000 -0.0000000 0.0000001 -0.0000003 0.0000014 0.0000000 -0.0000000 0.0000000 -0.0000000
5 0.0000000 -0.0000003 -0.0000343 0.0001693 0.0195017 -0.0956081 -0.0000000 0.0000000 0.0000000 0.0000000
6 -0.0000000 0.0000000 0.0430215 -0.0875806 0.0000764 -0.0001549 -0.0000000 0.0000000 -0.0000000 0.0000000
7 0.0001648 -0.0007928 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
8 0.4924141 -0.7539181 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000006 0.0000009 0.0000000 -0.0000000
9 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0001089 -0.0005293 -0.0000000 0.0000000
10 0.0000002 -0.0000009 -0.0000000 0.0000000 -0.0000000 0.0000000 0.1976405 -0.9484838 0.0000000 -0.0000000
11 -0.0000000 0.0000000 -0.1420484 0.9506605 -0.0000867 0.0005801 -0.0000000 0.0000000 -0.0000000 0.0000000
12 0.0000000 -0.0000001 0.0001197 -0.0005742 -0.1960518 0.9410084 -0.0000000 0.0000000 0.0000000 -0.0000000
13 -0.0000000 0.0000000 0.0000036 -0.0000173 0.0000040 -0.0000194 -0.0000000 0.0000000 -0.0000000 0.0000000
14 -0.0000000 0.0000000 0.0000007 -0.0000034 -0.0000019 0.0000090 0.0000000 -0.0000000 0.0000000 -0.0000000
15 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.1892962 0.9477123
16 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000013 -0.0000740
17 -0.0675042 0.3323008 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000002 0.0000000 -0.0000000
18 -0.0000019 0.0000092 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
19 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0361309 0.1683682 0.0000000 0.0000000
20 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000033 -0.0000159 -0.0000000 0.0000000
21 -0.0000000 0.0000000 -0.0342185 0.1472727 -0.0001272 0.0005475 -0.0000000 0.0000000 0.0000000 -0.0000000
22 -0.0000000 0.0000000 -0.0001141 0.0005503 0.0306942 -0.1480474 0.0000000 -0.0000001 0.0000000 -0.0000000
23 -0.0000000 -0.0000000 -0.0000006 0.0000030 0.0000057 -0.0000277 -0.0000000 0.0000000 0.0000000 -0.0000000
24 -0.0000000 0.0000000 0.0000055 -0.0000268 -0.0000009 0.0000041 -0.0000000 0.0000000 -0.0000000 -0.0000000
25 -0.0000026 0.0000130 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
26 0.0182231 -0.0684408 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000001 0.0000000 0.0000000
27 -0.0180767 0.0745244 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0000009
28 0.0000003 -0.0000001 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000009 0.0000006
29 -0.0000001 -0.0000000 -0.0000140 0.0000615 0.0092065 -0.0437959 0.0000000 -0.0000000 -0.0000001 0.0000005
30 0.0000001 -0.0000000 -0.0103284 0.0435450 -0.0000136 0.0000616 -0.0000000 0.0000000 -0.0000003 -0.0000005
31 -0.0000001 -0.0000001 -0.0000012 0.0000060 -0.0000000 0.0000003 -0.0000000 0.0000000 -0.0000006 0.0000003
32 0.0000001 -0.0000000 -0.0000001 0.0000001 0.0000010 -0.0000049 -0.0000000 -0.0000000 0.0000001 -0.0000007
k-point: 6 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
6 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
7 0.0001332 0.0006846 -0.1695989 -0.8718131 0.0000000 0.0000000 0.0002068 0.0010628 0.0000000 0.0000000
8 -0.0834888 -0.4292107 -0.0002705 -0.0013905 -0.0000000 -0.0000000 -0.1296162 -0.6663492 -0.0000000 -0.0000000
9 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.1435450 -0.7378239 0.0000000 0.0000001 -0.0003251 -0.0016710
10 0.0000000 0.0000000 0.0000000 0.0000000 -0.0003251 -0.0016710 -0.0000000 -0.0000000 0.1435653 0.7378200
11 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
12 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
13 -0.0005718 -0.0029395 0.0770677 0.3961653 -0.0000000 -0.0000000 -0.0008877 -0.0045634 0.0000000 0.0000001
14 0.0695321 0.3574810 0.0006336 0.0032576 -0.0000000 -0.0000000 0.1079457 0.5549748 0.0000000 0.0000000
15 -0.4137221 0.6686732 -0.0000000 0.0000000 -0.0000000 0.0000000 0.2141049 -0.3460445 -0.0000000 0.0000000
16 -0.0000241 -0.0001235 0.0000005 0.0000027 0.0000000 0.0000000 0.0000124 0.0000639 0.0000000 0.0000001
17 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.1172665 -0.6023316 -0.0000000 -0.0000001 0.0083929 0.0431071
18 0.0000000 0.0000000 0.0000000 0.0000000 -0.0083883 -0.0431079 -0.0000000 -0.0000000 -0.1172151 -0.6023416
19 -0.0000029 -0.0000148 -0.0007128 -0.0036644 -0.0000000 -0.0000000 -0.0000045 -0.0000230 0.0000000 0.0000000
20 -0.0025550 -0.0132998 0.0000008 0.0000041 0.0000000 0.0000000 -0.0039665 -0.0206476 0.0000000 0.0000000
21 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
22 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
23 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 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 0.0244282 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
6 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
7 -0.0004623 0.0045977 0.0000000 -0.0000000 -0.0888446 0.8836530 0.0007177 -0.0071379 -0.0000000 0.0000000
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
11 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
12 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
13 -0.0363180 0.3612223 -0.0000000 0.0000000 -0.0032107 0.0319341 0.0563814 -0.5607745 -0.0000000 0.0000000
14 -0.0028972 0.0288160 -0.0000000 0.0000000 0.0402480 -0.4003090 0.0044978 -0.0447350 -0.0000000 0.0000000
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
17 -0.0000000 -0.0000000 0.0618421 -0.6118933 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0015749 -0.0155825
18 -0.0000000 0.0000000 -0.0015649 0.0155835 0.0000000 -0.0000000 0.0000000 0.0000000 0.0614491 -0.6119329
19 0.0000022 -0.0000213 -0.0000000 0.0000000 -0.0003734 0.0037143 -0.0000033 0.0000331 -0.0000000 0.0000000
20 -0.0013254 0.0134780 -0.0000000 0.0000000 -0.0000006 0.0000059 0.0020577 -0.0209240 0.0000000 -0.0000000
21 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
22 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
23 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -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 -0.0127765 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
11 -0.0000000 -0.0000000 -0.0001771 -0.0000267 0.0000616 0.0000093 0.0000000 0.0000000 -0.0001300 -0.0000196
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
15 -0.0000025 -0.0000005 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000018 -0.0000004 -0.0000000 -0.0000000
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
25 -0.0000001 -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 0.0000003 0.0000002 -0.0000000 -0.0000002 -0.0000000 -0.0000000 -0.0000000 0.0000001
28 0.0000000 -0.0000000 -0.0000001 -0.0000003 -0.0000003 -0.0000001 -0.0000000 0.0000000 -0.0000003 -0.0000001
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
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
6 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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
9 -0.0060600 -0.0074191 0.0000000 0.0000000 0.0000000 0.0000000 -0.5043582 -0.6174698 -0.0000000 -0.0000000
10 0.0000000 0.0000000 0.0751744 0.0933215 -0.0070279 -0.0087245 -0.0000000 -0.0000000 0.4443135 0.5515672
11 -0.0000000 -0.0000000 0.4636261 0.5328779 0.0368207 0.0423196 -0.0000000 -0.0000000 -0.0778603 -0.0894897
12 -0.0000000 -0.0000000 0.0338991 0.0413288 -0.4541719 -0.5536985 0.0000000 0.0000000 -0.0129194 -0.0157507
13 -0.3814051 -0.4172967 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0031250 0.0034191 0.0000000 0.0000000
14 -0.0029499 -0.0035705 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.3600748 -0.4358347 0.0000000 0.0000000
15 0.0000000 0.0000000 0.2971431 0.3675878 -0.0848930 -0.1050194 0.0000000 0.0000000 0.2672555 0.3306143
16 -0.0000000 0.0000000 0.2752493 0.3425871 0.1547631 0.1926274 0.0000000 0.0000000 -0.2568700 -0.3197105
17 0.0000000 0.0000000 -0.0482443 -0.0592637 0.3697829 0.4542568 -0.0000000 -0.0000000 0.1711008 0.2101848
18 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
19 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
20 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
21 -0.0619772 -0.0718866 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0007816 0.0009066 0.0000000 -0.0000000
22 0.0007607 0.0009243 0.0000000 0.0000000 0.0000000 0.0000000 0.0603152 0.0732869 -0.0000000 0.0000000
23 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 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 -0.0000001 -0.0000001 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0000001 -0.0000000 -0.0000000
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
6 -0.0000000 0.0000000 -0.0000000 0.0000005 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000003 -0.0000019
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
10 -0.0000333 0.0003850 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000167 0.0001937 0.0000000 -0.0000000
11 0.0000000 -0.0000000 0.0000186 -0.0000578 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000065 0.0000201
12 0.0000000 0.0000000 -0.0000009 0.0000069 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000093 -0.0000752
13 0.0000000 -0.0000000 -0.0000192 0.0002061 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0890722 0.9570786
14 -0.0000000 -0.0000000 0.1080445 -0.9551228 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000233 0.0002056
15 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000204 0.0000803 0.0000000 0.0000000 0.0000000 0.0000000
16 0.0000000 -0.0000001 0.0000000 -0.0000000 0.1987649 -0.9457715 -0.0000000 0.0000001 0.0000000 -0.0000000
17 0.0000015 -0.0000156 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000022 0.0000235 0.0000000 -0.0000000
18 0.0193133 -0.2049977 0.0000000 -0.0000000 -0.0000000 0.0000002 -0.0291534 0.3094431 -0.0000000 0.0000000
19 -0.0000006 0.0000087 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000003 0.0000044 -0.0000000 -0.0000000
20 0.0099656 -0.1364572 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0050143 -0.0686604 -0.0000000 0.0000000
21 -0.0000000 0.0000000 0.0000138 -0.0000296 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000003 0.0000006
22 0.0000000 -0.0000000 -0.0000009 0.0000075 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000042 0.0000371
23 -0.0000000 0.0000000 0.0087559 -0.0938139 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0109889 0.1177384
24 -0.0000000 0.0000000 -0.0109071 0.1177460 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0086908 0.0938199
25 0.0038387 -0.0428362 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0057945 0.0646611 0.0000000 -0.0000000
26 0.0000004 -0.0000056 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000006 0.0000084 0.0000000 0.0000000
27 -0.0000001 -0.0000000 -0.0000000 0.0000000 -0.0000002 -0.0000007 0.0000002 0.0000001 0.0000000 0.0000000
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
14 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.4493764 0.8496998 -0.0000000 0.0000001 0.0009830 -0.0018587
15 0.0000000 -0.0000000 -0.0000122 0.0000583 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
16 -0.0000000 0.0000000 0.4098910 -0.8752032 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
17 -0.0000038 0.0000064 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000057 0.0000097 0.0000000 -0.0000000
18 0.0970357 -0.1816067 0.0000000 -0.0000000 -0.0000000 0.0000000 0.1464751 -0.2741348 -0.0000000 0.0000000
19 -0.0000051 0.0000094 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000026 -0.0000047 0.0000000 -0.0000000
20 -0.0491332 0.1276942 -0.0000000 -0.0000000 -0.0000000 0.0000001 0.0247221 -0.0642512 0.0000000 -0.0000000
21 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000173 -0.0000413 0.0000000 -0.0000000 -0.0000007 0.0000016
22 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000034 0.0000063 -0.0000000 -0.0000000 0.0000197 -0.0000363
23 -0.0000000 0.0000001 -0.0000000 0.0000000 0.0718768 -0.1325272 0.0000000 -0.0000000 0.0054588 -0.0100650
24 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0054706 0.0100586 -0.0000000 0.0000000 0.0720321 -0.1324428
25 0.0206943 -0.0377018 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0312379 -0.0569106 0.0000000 -0.0000000
26 -0.0000080 0.0000147 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000121 0.0000222 -0.0000000 0.0000000
27 -0.0000001 -0.0000003 -0.0000006 -0.0000023 0.0000000 0.0000000 -0.0000001 -0.0000004 0.0000000 0.0000000
28 -0.0220112 0.0410354 0.0000011 -0.0000021 0.0000000 -0.0000000 -0.0332257 0.0619427 -0.0000000 0.0000000
29 0.0000001 -0.0000000 0.0000021 0.0000021 0.0000035 -0.0000061 0.0000001 -0.0000000 -0.0000000 0.0000002
30 0.0000001 -0.0000000 0.0000010 0.0000013 0.0000003 -0.0000007 0.0000001 -0.0000000 0.0000029 -0.0000053
31 0.0000001 0.0000001 -0.0000010 0.0000033 -0.0209874 0.0395226 0.0000001 0.0000001 0.0002324 -0.0004278
32 -0.0000000 -0.0000001 0.0000011 -0.0000012 -0.0002286 0.0004298 -0.0000000 -0.0000001 -0.0213801 0.0393116
k-point: 4 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
6 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
7 -0.1788147 -0.7262690 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0001997 -0.0008112
8 -0.0001673 -0.0006834 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.2112523 0.8626670
9 0.0000000 0.0000000 0.0003220 0.0013075 0.1797362 0.7298494 -0.0000000 -0.0000000 -0.0000000 -0.0000000
10 0.0000000 0.0000000 -0.1797636 -0.7298426 0.0003220 0.0013075 0.0000000 0.0000000 -0.0000000 -0.0000000
11 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
13 -0.0025669 -0.0104217 -0.0000000 -0.0000001 0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0965109 -0.3918366
14 -0.1489112 -0.6048131 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000012 -0.0000048 0.0016624 0.0067522
15 0.0000000 0.0000000 0.0000001 0.0000000 0.0000000 0.0000000 -0.0000874 -0.0000465 -0.0000018 -0.0000010
16 0.0000008 0.0000031 0.0000000 0.0000000 0.0000000 0.0000000 -0.2317142 -0.9410722 0.0000000 0.0000000
17 0.0000000 0.0000000 0.0012070 0.0049039 -0.1470333 -0.5973646 -0.0000000 -0.0000001 -0.0000000 -0.0000000
18 -0.0000000 -0.0000000 -0.1470618 -0.5973575 -0.0012073 -0.0049038 -0.0000000 -0.0000000 0.0000000 0.0000000
19 0.0055379 0.0224924 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000002 -0.0000017 -0.0000070
20 -0.0000106 -0.0000437 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0008833 -0.0036286
21 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
22 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
23 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -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 0.0000729 0.0002961 0.0305567 0.1241065 0.0000000 0.0000000 0.0000000 0.0000000
26 -0.0000000 -0.0000000 -0.0305709 -0.1241029 0.0000729 0.0002961 -0.0000000 -0.0000000 0.0000000 0.0000000
27 0.0000668 0.0002711 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000002 0.0000000 0.0142879 0.0581074
28 0.0363319 0.1475645 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000262 -0.0001067
29 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0000000 0.0000000
30 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0000000 -0.0000000 0.0000000
31 -0.0000002 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000007 0.0000010 -0.0957120 -0.0298306
32 -0.0131887 -0.0535665 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000002 0.0000003 -0.0000000 0.0000003
k-point: 5 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 0.0371427 -0.1791431 0.0000000 -0.0000000 -0.0000000 0.0000001 0.0000000 -0.0000000 -0.0000000 0.0000000
2 -0.0000003 0.0000015 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
3 -0.0000001 0.0000001 0.0198046 -0.0955408 -0.0001980 0.0009541 0.0000000 -0.0000000 0.0000000 0.0000000
4 0.0000000 -0.0000002 0.0001962 -0.0009545 0.0196677 -0.0955691 -0.0000000 0.0000000 -0.0000000 -0.0000000
5 -0.0000000 0.0000000 -0.0000000 -0.0000001 0.0000003 -0.0000014 -0.0000000 -0.0000000 0.0000000 -0.0000000
6 -0.0000000 0.0000000 0.0000006 -0.0000012 0.0000001 -0.0000001 0.0000000 -0.0000000 -0.0000000 0.0000000
7 -0.1830169 0.8816851 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000002 0.0000010 -0.0000000 0.0000000
8 0.0004426 -0.0006781 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
9 -0.0000002 0.0000009 -0.0000000 0.0000000 -0.0000000 0.0000000 0.1952909 -0.9489699 0.0000000 -0.0000000
10 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0001102 0.0005290 0.0000000 -0.0000000
11 -0.0000000 0.0000000 0.0000005 -0.0000035 -0.0000026 0.0000175 -0.0000000 0.0000000 0.0000000 -0.0000000
12 -0.0000000 0.0000000 -0.0000019 0.0000090 -0.0000040 0.0000194 -0.0000000 0.0000000 -0.0000000 0.0000000
13 0.0000000 -0.0000001 0.0000324 -0.0001573 -0.1937536 0.9414844 -0.0000000 0.0000000 0.0000000 -0.0000000
14 0.0000000 -0.0000000 0.2005605 -0.9400578 0.0000335 -0.0001571 0.0000000 -0.0000000 0.0000000 -0.0000000
15 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000145 -0.0000726
16 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0171213 -0.9662806
17 0.0000019 -0.0000092 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
18 -0.0682880 0.3321412 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000002 -0.0000000 0.0000000
19 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000034 0.0000159 0.0000000 -0.0000000
20 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0347327 0.1686657 0.0000000 0.0000000
21 0.0000000 -0.0000000 0.0000062 -0.0000266 -0.0000008 0.0000033 0.0000000 -0.0000000 -0.0000000 -0.0000000
22 -0.0000000 -0.0000000 0.0000008 -0.0000037 -0.0000057 0.0000277 -0.0000000 0.0000000 -0.0000000 -0.0000000
23 -0.0000000 0.0000000 0.0005604 -0.0027231 0.0304720 -0.1480693 0.0000000 -0.0000001 0.0000000 -0.0000000
24 0.0000000 -0.0000000 0.0305916 -0.1480447 -0.0005626 0.0027227 0.0000000 -0.0000000 -0.0000000 0.0000000
25 -0.0140022 0.0694283 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000001 -0.0000000 -0.0000000
26 -0.0000034 0.0000129 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
27 -0.0000004 -0.0000001 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000031 0.0000003
28 0.0155754 -0.0750873 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000014 0.0000042
29 0.0000000 0.0000000 0.0000001 -0.0000002 0.0000010 -0.0000049 0.0000000 0.0000000 0.0000015 0.0000015
30 -0.0000000 -0.0000000 -0.0000015 0.0000060 0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0000019 0.0000006
31 0.0000000 0.0000000 0.0093155 -0.0437716 0.0000213 -0.0001038 0.0000000 -0.0000000 0.0000009 0.0000015
32 -0.0000000 -0.0000000 0.0000221 -0.0001036 -0.0090207 0.0438333 -0.0000000 0.0000000 -0.0000019 -0.0000007
k-point: 6 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
6 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
7 0.0834965 0.4292087 -0.0002705 -0.0013905 0.0000000 0.0000000 0.1296282 0.6663462 0.0000000 0.0000000
8 0.0001332 0.0006846 0.1695830 0.8718157 -0.0000000 -0.0000000 0.0002067 0.0010628 -0.0000000 -0.0000000
9 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0003251 -0.0016710 0.0000000 0.0000000 -0.1435444 -0.7378208
10 -0.0000000 -0.0000000 0.0000000 0.0000000 0.1435647 0.7378168 -0.0000000 -0.0000000 -0.0003251 -0.0016710
11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
12 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
13 0.0695417 0.3574782 -0.0006337 -0.0032576 -0.0000000 -0.0000000 0.1079612 0.5549730 0.0000000 0.0000000
14 0.0005718 0.0029394 0.0770570 0.3961684 -0.0000000 -0.0000000 0.0008876 0.0045634 0.0000000 0.0000001
15 0.0000662 -0.0001070 0.0000018 -0.0000029 0.0000000 -0.0000000 -0.0000343 0.0000554 0.0000000 -0.0000001
16 -0.1503721 -0.7718022 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0778187 0.3994135 -0.0000000 -0.0000000
17 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0083929 -0.0431073 0.0000000 -0.0000000 0.1172673 0.6023355
18 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.1172159 0.6023455 0.0000000 0.0000001 0.0083884 0.0431082
19 -0.0025858 -0.0132924 -0.0000008 -0.0000041 0.0000000 0.0000000 -0.0040143 -0.0206362 0.0000000 0.0000000
20 0.0000028 0.0000148 -0.0007045 -0.0036674 -0.0000000 -0.0000000 0.0000044 0.0000230 0.0000000 0.0000000
21 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
22 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
23 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 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 -0.0000902 -0.0004626 0.0000000 0.0000000 0.0244285 0.1254561
26 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0244022 -0.1254612 -0.0000000 -0.0000000 -0.0000899 -0.0004627
27 0.0000319 0.0001640 0.0114249 0.0587372 -0.0000000 -0.0000000 0.0000495 0.0002544 -0.0000000 0.0000000
28 -0.0169641 -0.0872076 0.0000215 0.0001104 -0.0000000 -0.0000000 -0.0263366 -0.1353899 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 -0.0000002 -0.0000004 -0.0182629 -0.0985756 0.0000000 0.0000000 0.0000000 0.0000002 0.0000000 -0.0000000
32 0.0061586 0.0316565 0.0000000 -0.0000001 -0.0000000 -0.0000000 0.0095607 0.0491470 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
6 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
7 0.0437397 -0.4350375 -0.0000000 0.0000000 0.0009389 -0.0093388 -0.0679059 0.6753956 0.0000000 -0.0000000
8 0.0004617 -0.0045977 0.0000000 -0.0000000 -0.0887344 0.8836633 -0.0007168 0.0071380 -0.0000000 0.0000000
9 0.0000000 -0.0000000 0.0001791 -0.0017832 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0751170 -0.7478912
10 -0.0000000 0.0000000 -0.0752251 0.7478804 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0001794 -0.0017832
11 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
13 -0.0028971 0.0288153 0.0000000 -0.0000000 -0.0402480 0.4003103 0.0044978 -0.0447355 0.0000000 -0.0000000
14 0.0363173 -0.3612135 0.0000000 -0.0000000 -0.0032108 0.0319342 -0.0563822 0.5607800 0.0000000 -0.0000000
15 0.0000750 -0.0005500 -0.0000000 0.0000000 -0.0000007 0.0000054 0.0000388 -0.0002846 0.0000000 -0.0000000
16 -0.0786551 0.7823723 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0407042 0.4048798 -0.0000000 0.0000000
17 -0.0000000 -0.0000000 -0.0015749 0.0155827 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0618426 0.6118977
18 0.0000000 0.0000000 -0.0614496 0.6119373 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0015649 -0.0155837
19 -0.0013547 0.0134736 -0.0000000 0.0000000 0.0000006 -0.0000059 0.0021031 -0.0209179 0.0000000 -0.0000000
20 -0.0000021 0.0000213 -0.0000000 0.0000000 -0.0003655 0.0037165 0.0000033 -0.0000331 -0.0000000 0.0000000
21 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
22 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
23 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -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 -0.0001044 0.0010391 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0127766 0.1271687
26 -0.0000000 0.0000000 -0.0127975 0.1271666 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0001046 -0.0010391
27 0.0001315 -0.0013075 -0.0000000 -0.0000000 -0.0059892 0.0595312 -0.0002042 0.0020298 0.0000000 0.0000000
28 -0.0088866 0.0883869 0.0000000 -0.0000000 -0.0000886 0.0008806 0.0137965 -0.1372210 -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 0.0000000 0.0000002 0.0000000 0.0000000 -0.0088117 -0.0998650 -0.0000000 -0.0000000 -0.0000000 -0.0000000
32 0.0032262 -0.0320883 -0.0000000 -0.0000000 0.0000000 -0.0000002 -0.0050087 0.0498172 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 -0.0043661 -0.0006646 0.0019382 0.0002950 0.0000000 -0.0000000 -0.1875776 -0.0285515
2 -0.0000000 -0.0000000 -0.0017401 -0.0002602 0.1876943 0.0280650 0.0000000 0.0000000 0.0019800 0.0002961
3 0.0000000 0.0000000 0.1875877 0.0284983 0.0017850 0.0002712 0.0000000 0.0000000 -0.0043479 -0.0006605
4 -0.0000000 0.0000000 -0.0000041 0.0000026 0.0000046 -0.0000029 0.0000000 -0.0000000 -0.0000009 0.0000006
5 0.0000000 0.0000000 0.0000018 0.0000007 0.0000020 0.0000008 0.0000000 0.0000000 -0.0000041 -0.0000016
6 -0.0000000 -0.0000000 0.0000026 0.0000035 0.0000002 0.0000003 0.0000000 0.0000000 0.0000025 0.0000033
7 0.0000000 -0.0000000 0.0000265 -0.0000231 -0.0001345 0.0001173 0.0000000 -0.0000000 -0.0000169 0.0000148
8 0.0000000 0.0000000 -0.0002279 -0.0000386 0.0000547 0.0000093 -0.0000000 -0.0000000 0.0000177 0.0000030
9 -0.0000000 0.0000000 -0.0000080 0.0000475 -0.0000224 0.0001334 -0.0000000 0.0000000 0.0000115 -0.0000687
10 -0.0000000 -0.0000000 0.0044953 0.0006826 -0.0107382 -0.0016305 0.0000000 0.0000000 -0.9416263 -0.1429785
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

1
python/vasp/test/_proj_shell/mytest.py
View File

@ -17,6 +17,7 @@ class MyTestCase(unittest.TestCase):
Initializes a custom equality function for comparing numpy arrays.
"""
super(MyTestCase, self).__init__(*args, **kwargs)
np.set_printoptions(suppress=True)
self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
def is_arrays_equal(self, arr1, arr2, msg=None):

200
python/vasp/test/_vaspio/EIGENVAL.example.out
View File

@ -4,16 +4,16 @@ nelect = 11
nktot = 10
nband = 9
kpts:
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.00000000e-01 0.00000000e+00 0.00000000e+00]
[ 4.00000000e-01 0.00000000e+00 0.00000000e+00]
[ 2.00000000e-01 2.00000000e-01 0.00000000e+00]
[ 4.00000000e-01 2.00000000e-01 -5.55111500e-17]
[ 2.00000000e-01 2.00000000e-01 2.00000000e-01]
[ -2.00000000e-01 2.00000000e-01 2.00000000e-01]
[ -4.00000000e-01 4.00000000e-01 2.00000000e-01]
[ -4.00000000e-01 -4.00000000e-01 2.00000000e-01]
[ -4.00000000e-01 4.00000000e-01 4.00000000e-01]]
[[ 0. 0. 0. ]
[ 0.2 0. 0. ]
[ 0.4 0. 0. ]
[ 0.2 0.2 0. ]
[ 0.4 0.2 -0. ]
[ 0.2 0.2 0.2]
[-0.2 0.2 0.2]
[-0.4 0.4 0.2]
[-0.4 -0.4 0.2]
[-0.4 0.4 0.4]]
kwghts:
[ 0.008 0.096 0.096 0.192 0.192 0.064 0.048 0.192 0.064 0.048]
eigs:
@ -117,102 +117,102 @@ eigs:
[ 9.144518]
[ 13.491662]]]
ferw:
[[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 3.07472000e-01]
[ 3.14000000e-04]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 0.307472]
[ 0.000314]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 9.97357000e-01]
[ 4.07717000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 0.997357]
[ 0.407717]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00377100e+00]
[ -1.48217000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.003771]
[-0.148217]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00818600e+00]
[ 1.08548500e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.008186]
[ 1.085485]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00017900e+00]
[ 8.10394000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.000179]
[ 0.810394]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.06213300e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.062133]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 8.79283000e-01]
[ -1.07980000e-02]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 0.879283]
[-0.010798]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00221100e+00]
[ 1.83505000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.002211]
[ 0.183505]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00029800e+00]
[ 3.24984000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.000298]
[ 0.324984]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00086100e+00]
[ -6.82920000e-02]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.000861]
[-0.068292]
[ 0. ]
[ 0. ]
[ 0. ]]]

1
python/vasp/test/_vaspio/mytest.py
View File

@ -17,6 +17,7 @@ class MyTestCase(unittest.TestCase):
Initializes a custom equality function for comparing numpy arrays.
"""
super(MyTestCase, self).__init__(*args, **kwargs)
np.set_printoptions(suppress=True)
self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
def is_arrays_equal(self, arr1, arr2, msg=None):

0
python/vasp/test/_vaspio/test_vaspio.py → python/vasp/test/_vaspio/test_all.py
View File