vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2024 01 29
22:14:46
(Si)8 (Fd-3m) ~ Si (CPU*4)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
100
3
1
245.34500000
1.11000000
F
1
0.20000000
1
F
F
F
1
0.00000000 2.70931500 2.70931500
2.70931500 0.00000000 2.70931500
2.70931500 2.70931500 0.00000000
39.77484538
-0.18454849 0.18454849 0.18454849
0.18454849 -0.18454849 0.18454849
0.18454849 0.18454849 -0.18454849
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
1
2
5 5 5
0.00000000 0.00000000 0.00000000
0.20000000 0.00000000 0.00000000
0.00000000 0.20000000 0.00000000
0.00000000 0.00000000 0.20000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.20000000 0.00000000 0.00000000
0.40000000 0.00000000 0.00000000
0.20000000 0.20000000 0.00000000
0.40000000 0.20000000 0.00000000
-0.40000000 0.20000000 0.00000000
-0.20000000 0.20000000 0.00000000
0.40000000 0.40000000 0.00000000
-0.40000000 0.40000000 0.00000000
-0.40000000 0.40000000 0.20000000
0.00800000
0.06400000
0.06400000
0.04800000
0.19200000
0.19200000
0.09600000
0.04800000
0.09600000
0.19200000
(Si)8 (Fd-3m) ~ Si (CPU*4)
F
normal
245.34500000
322.06900000
0.00001000
38
11
8
-1
-1
8.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
245.34500000
T
F
0.00100000
0.00000031
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
16
16
16
32
32
32
F
100
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
100
256
10.00000000
2
0.00001000
0
1.11000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000
0.00000000
1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
11.93245361
1.00000000
F
F
F
F
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
1
F
F
2
1
ion
element
atomtype
Si 1
Si 1
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
0.00000000 2.70931500 2.70931500
2.70931500 0.00000000 2.70931500
2.70931500 2.70931500 0.00000000
39.77484538
-0.18454849 0.18454849 0.18454849
0.18454849 -0.18454849 0.18454849
0.18454849 0.18454849 -0.18454849
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
3.38536887
-229.04312351
-10.90691424
-18.57702965
176.24759923
-141.06103558
-0.00517320
13.29350502
206.12257231
-0.54423076
-0.53905756
-0.54250636
-10.81206907
-10.81236003
-10.81216605
-10.94551819
-10.94579706
-10.94561115
-10.94586937
-10.94614825
-10.94596233
-10.94586967
-10.94614854
-10.94596263
-10.81230159
-10.81259881
-10.81240066
-10.75176617
-10.75273244
-10.75208826
-10.75294909
-10.75379628
-10.75323149
-10.75317525
-10.75400599
-10.75345216
-10.75320324
-10.75402822
-10.75347823
3.38536887
-229.04312351
-14.97287887
-17.90724515
1051.23403812
-1016.28817570
0.00082374
6.71541725
206.12257231
-10.75320294
-10.75402668
-10.75347752
0.00000000 2.70931500 2.70931500
2.70931500 0.00000000 2.70931500
2.70931500 2.70931500 0.00000000
39.77484538
-0.18454849 0.18454849 0.18454849
0.18454849 -0.18454849 0.18454849
0.18454849 0.18454849 -0.18454849
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
0.00000000 0.00000000 0.00000000
-0.00000000 -0.00000000 -0.00000000
26.45533176 -0.00000000 0.00000000
0.00000000 26.45533176 0.00000000
0.00000000 -0.00000000 26.45533176
-10.75320294
-10.75402668
-10.75347752
3.22944129
-225.47118986
-14.74089168
-18.13853973
1051.32003425
-1016.37416588
0.00030397
3.28229387
206.12257231
-10.77014146
-10.77044544
-10.77024279
-10.76225305
-10.76258690
-10.76236433
-10.75812273
-10.75854125
-10.75826223
3.22944129
-225.47118986
-15.53176772
-18.11831153
947.70415830
-912.72564472
0.00041556
4.03219925
206.12257231
-10.75812713
-10.75854269
-10.75826565
0.00000000 2.75223620 2.75223620
2.75223620 -0.00000000 2.75223620
2.75223620 2.75223620 0.00000000
41.69529998
-0.18167045 0.18167045 0.18167045
0.18167045 -0.18167045 0.18167045
0.18167045 0.18167045 -0.18167045
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
0.00000000 0.00000000 0.00000000
-0.00000000 -0.00000000 -0.00000000
-16.69674377 -0.00000000 0.00000000
0.00000000 -16.69674377 0.00000000
0.00000000 -0.00000000 -16.69674377
-10.75812713
-10.75854269
-10.75826565
3.29190222
-226.91553763
-15.63289316
-18.02908062
976.33715401
-941.35035437
0.00075362
5.41134501
206.12257231
-10.76413862
-10.76489223
-10.76438982
-10.76310204
-10.76373994
-10.76331468
-10.76241058
-10.76293925
-10.76258680
3.29190222
-226.91553763
-15.30609053
-18.03690846
1013.06214580
-978.08807234
0.00053010
5.10704631
206.12257231
-10.76241224
-10.76294233
-10.76258894
0.00000000 2.73471785 2.73471785
2.73471785 -0.00000000 2.73471785
2.73471785 2.73471785 0.00000000
40.90416858
-0.18283422 0.18283422 0.18283422
0.18283422 -0.18283422 0.18283422
0.18283422 0.18283422 -0.18283422
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
-0.00000000 -0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000
-0.32809244 -0.00000000 -0.00000000
0.00000000 -0.32809244 -0.00000000
0.00000000 0.00000000 -0.32809244
-10.76241224
-10.76294233
-10.76258894
band
kpoint
spin
eigene
occ
-6.1848 1.0000
5.6446 1.0080
5.6446 1.0079
5.6446 1.0079
8.1938 -0.0000
8.1938 -0.0000
8.1938 -0.0000
8.7620 -0.0000
-5.6770 1.0000
2.6519 1.0000
5.0706 1.0000
5.0706 1.0000
7.7904 -0.0000
8.9858 -0.0000
8.9858 -0.0000
11.5157 0.0000
-4.3439 1.0000
-0.5587 1.0000
4.5271 1.0000
4.5271 1.0000
7.1895 -0.0000
9.0668 -0.0000
9.0669 -0.0000
13.4404 0.0000
-5.5020 1.0000
3.0007 1.0000
4.1796 1.0000
4.1796 1.0000
7.1138 -0.0000
9.4981 -0.0000
10.4874 -0.0000
10.4874 -0.0000
-4.3828 1.0000
0.3683 1.0000
3.0551 1.0000
3.6779 1.0000
7.4302 -0.0000
9.7183 -0.0000
10.5100 -0.0000
11.0491 -0.0000
-3.5217 1.0000
-0.9919 1.0000
2.2613 1.0000
3.9527 1.0000
7.7019 -0.0000
10.1976 -0.0000
10.4292 -0.0000
13.1534 0.0000
-4.8614 1.0000
1.1862 1.0000
2.6981 1.0000
4.8057 1.0000
8.4910 -0.0000
9.6039 -0.0000
9.9270 -0.0000
11.2985 0.0000
-3.5214 1.0000
-0.5051 1.0000
2.9908 1.0000
2.9908 1.0000
6.2608 -0.0040
6.9957 -0.0000
14.0646 0.0000
14.0646 0.0000
-2.3458 1.0000
-1.7427 1.0000
1.6597 1.0000
3.1067 1.0000
6.7074 -0.0000
8.7965 -0.0000
13.6409 0.0000
14.2178 0.0000
-3.0949 1.0000
-0.8831 1.0000
1.7405 1.0000
2.7086 1.0000
9.0295 -0.0000
9.4335 -0.0000
10.0127 -0.0000
13.3587 0.0000
0.00000000 0.00000000 0.00000000
5.82078973
gridpoints
spin
energy
total
integrated
-8.1848 0.0000 0.0000
-8.1035 0.0000 0.0000
-8.0222 0.0000 0.0000
-7.9408 0.0000 0.0000
-7.8595 -0.0000 -0.0000
-7.7781 -0.0000 -0.0000
-7.6968 -0.0000 -0.0000
-7.6154 -0.0000 -0.0000
-7.5341 -0.0000 -0.0000
-7.4528 -0.0000 -0.0000
-7.3714 -0.0000 -0.0000
-7.2901 -0.0000 -0.0000
-7.2087 -0.0000 -0.0000
-7.1274 -0.0000 -0.0000
-7.0460 -0.0000 -0.0000
-6.9647 -0.0000 -0.0000
-6.8834 -0.0000 -0.0000
-6.8020 -0.0000 -0.0000
-6.7207 -0.0001 -0.0000
-6.6393 -0.0005 -0.0000
-6.5580 -0.0018 -0.0002
-6.4766 -0.0034 -0.0005
-6.3953 -0.0001 -0.0005
-6.3140 0.0177 0.0010
-6.2326 0.0475 0.0048
-6.1513 0.0633 0.0100
-6.0699 0.0417 0.0134
-5.9886 -0.0043 0.0130
-5.9073 -0.0200 0.0114
-5.8259 0.0737 0.0174
-5.7446 0.3063 0.0423
-5.6632 0.5653 0.0883
-5.5819 0.6835 0.1439
-5.5005 0.6118 0.1936
-5.4192 0.4108 0.2271
-5.3379 0.1783 0.2416
-5.2565 0.0111 0.2425
-5.1752 -0.0611 0.2375
-5.0938 -0.0430 0.2340
-5.0125 0.1276 0.2444
-4.9311 0.4725 0.2828
-4.8498 0.7565 0.3444
-4.7685 0.6679 0.3987
-4.6871 0.2699 0.4206
-4.6058 0.0108 0.4215
-4.5244 0.3314 0.4485
-4.4431 1.2333 0.5488
-4.3618 2.0131 0.7126
-4.2804 1.8761 0.8652
-4.1991 0.9873 0.9455
-4.1177 0.1957 0.9614
-4.0364 -0.0967 0.9535
-3.9550 -0.1051 0.9450
-3.8737 -0.0985 0.9370
-3.7924 -0.1090 0.9281
-3.7110 0.0851 0.9350
-3.6297 0.7494 0.9960
-3.5483 1.6375 1.1292
-3.4670 1.9265 1.2859
-3.3856 1.2791 1.3899
-3.3043 0.4690 1.4281
-3.2230 0.4110 1.4615
-3.1416 1.0581 1.5476
-3.0603 1.5371 1.6726
-2.9789 1.2458 1.7739
-2.8976 0.5301 1.8170
-2.8162 0.0348 1.8199
-2.7349 -0.1003 1.8117
-2.6536 -0.0885 1.8045
-2.5722 -0.0342 1.8017
-2.4909 0.1517 1.8141
-2.4095 0.5029 1.8550
-2.3282 0.7768 1.9182
-2.2469 0.6896 1.9743
-2.1655 0.3308 2.0012
-2.0842 0.0239 2.0031
-2.0028 -0.0780 1.9968
-1.9215 0.0276 1.9990
-1.8401 0.3377 2.0265
-1.7588 0.6945 2.0830
-1.6775 0.7747 2.1460
-1.5961 0.4962 2.1864
-1.5148 0.1466 2.1983
-1.4334 -0.0369 2.1953
-1.3521 -0.0971 2.1874
-1.2707 -0.1351 2.1764
-1.1894 -0.0434 2.1729
-1.1081 0.4952 2.2131
-1.0267 1.5733 2.3411
-0.9454 2.5907 2.5519
-0.8640 2.6800 2.7699
-0.7827 1.7774 2.9144
-0.7014 0.7901 2.9787
-0.6200 0.4975 3.0192
-0.5387 0.7149 3.0773
-0.4573 0.7810 3.1408
-0.3760 0.4856 3.1803
-0.2946 0.1345 3.1913
-0.2133 -0.0281 3.1890
-0.1320 -0.0447 3.1854
-0.0506 -0.0392 3.1822
0.0307 -0.0669 3.1767
0.1121 -0.0758 3.1706
0.1934 0.1337 3.1814
0.2748 0.7315 3.2409
0.3561 1.4181 3.3563
0.4374 1.5369 3.4813
0.5188 0.9568 3.5591
0.6001 0.2727 3.5813
0.6815 -0.0498 3.5773
0.7628 -0.0854 3.5703
0.8442 -0.0620 3.5653
0.9255 -0.0468 3.5615
1.0068 0.0547 3.5659
1.0882 0.3444 3.5939
1.1695 0.6908 3.6501
1.2509 0.7571 3.7117
1.3322 0.4392 3.7474
1.4135 0.0499 3.7515
1.4949 0.0074 3.7521
1.5762 0.5632 3.7979
1.6576 1.5492 3.9239
1.7389 2.2181 4.1044
1.8203 1.9088 4.2596
1.9016 0.9138 4.3340
1.9829 0.0937 4.3416
2.0643 -0.0578 4.3369
2.1456 0.4482 4.3733
2.2270 1.2124 4.4720
2.3083 1.5126 4.5950
2.3897 1.0180 4.6778
2.4710 0.3887 4.7094
2.5523 0.5986 4.7581
2.6337 1.7186 4.8979
2.7150 2.6266 5.1115
2.7964 2.3853 5.3056
2.8777 1.7287 5.4462
2.9590 2.0018 5.6090
3.0404 2.9469 5.8487
3.1217 3.0815 6.0994
3.2031 1.9637 6.2591
3.2844 0.6042 6.3083
3.3658 -0.1224 6.2983
3.4471 -0.1975 6.2822
3.5284 0.1867 6.2974
3.6098 0.8860 6.3695
3.6911 1.4555 6.4879
3.7725 1.5063 6.6104
3.8538 1.3703 6.7219
3.9352 1.4799 6.8423
4.0165 1.5739 6.9703
4.0978 1.3515 7.0802
4.1792 0.9907 7.1608
4.2605 0.6464 7.2134
4.3419 0.3984 7.2458
4.4232 0.4722 7.2842
4.5045 0.8185 7.3508
4.5859 0.9921 7.4315
4.6672 0.8471 7.5004
4.7486 0.7126 7.5583
4.8299 0.7260 7.6174
4.9113 0.7611 7.6793
4.9926 0.8699 7.7501
5.0739 1.0337 7.8342
5.1553 0.9366 7.9103
5.2366 0.5107 7.9519
5.3180 0.1023 7.9602
5.3993 -0.0552 7.9557
5.4807 -0.0213 7.9540
5.5620 0.0871 7.9611
5.6433 0.1810 7.9758
5.7247 0.1854 7.9909
5.8060 0.1039 7.9993
5.8874 0.0151 8.0005
5.9687 -0.0284 7.9982
6.0501 -0.0093 7.9975
6.1314 0.1023 8.0058
6.2127 0.2834 8.0289
6.2941 0.3840 8.0601
6.3754 0.2844 8.0832
6.4568 0.1001 8.0914
6.5381 0.0889 8.0986
6.6194 0.3585 8.1278
6.7008 0.6841 8.1834
6.7821 0.7262 8.2425
6.8635 0.5111 8.2841
6.9448 0.4123 8.3176
7.0262 0.6008 8.3665
7.1075 0.8579 8.4362
7.1888 0.9353 8.5123
7.2702 0.9273 8.5877
7.3515 1.1293 8.6796
7.4329 1.4399 8.7967
7.5142 1.4766 8.9168
7.5956 1.4193 9.0323
7.6769 1.6885 9.1696
7.7582 1.9271 9.3264
7.8396 1.5275 9.4506
7.9209 0.7048 9.5080
8.0023 0.1146 9.5173
8.0836 -0.0231 9.5154
8.1649 0.0628 9.5205
8.2463 0.1399 9.5319
8.3276 0.2249 9.5502
8.4090 0.4458 9.5865
8.4903 0.6908 9.6427
8.5717 0.6891 9.6987
8.6530 0.5050 9.7398
8.7343 0.4928 9.7799
8.8157 0.8603 9.8498
8.8970 1.7181 9.9896
8.9784 2.9261 10.2276
9.0597 3.5582 10.5170
9.1411 2.7698 10.7423
9.2224 1.2607 10.8449
9.3037 0.5398 10.8888
9.3851 1.0366 10.9731
9.4664 1.8866 11.1266
9.5478 2.2910 11.3129
9.6291 2.3012 11.5001
9.7105 2.1620 11.6760
9.7918 1.8787 11.8288
9.8731 1.7075 11.9677
9.9545 1.9503 12.1263
10.0358 2.2947 12.3130
10.1172 2.2822 12.4986
10.1985 1.9612 12.6581
10.2798 1.7552 12.8009
10.3612 2.2023 12.9801
10.4425 3.2283 13.2427
10.5239 3.6590 13.5403
10.6052 2.6635 13.7569
10.6866 1.0276 13.8405
10.7679 -0.0241 13.8386
10.8492 -0.1567 13.8258
10.9306 0.3806 13.8568
11.0119 1.1618 13.9513
11.0933 1.5807 14.0799
11.1746 1.3935 14.1932
11.2560 1.0262 14.2767
11.3373 0.8418 14.3452
11.4186 0.7632 14.4072
11.5000 0.6700 14.4617
11.5813 0.5163 14.5037
11.6627 0.2860 14.5270
11.7440 0.0747 14.5331
11.8253 -0.0209 14.5314
11.9067 -0.0268 14.5292
11.9880 -0.0114 14.5283
12.0694 -0.0028 14.5280
12.1507 -0.0005 14.5280
12.2321 -0.0000 14.5280
12.3134 -0.0000 14.5280
12.3947 -0.0000 14.5280
12.4761 -0.0000 14.5280
12.5574 -0.0005 14.5280
12.6388 -0.0034 14.5277
12.7201 -0.0175 14.5263
12.8015 -0.0557 14.5217
12.8828 -0.0900 14.5144
12.9641 0.0350 14.5173
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1.8203 0.0094 0.2956 0.0083
1.9016 0.0039 0.1415 0.0039
1.9829 -0.0015 0.0149 0.0002
2.0643 0.0009 -0.0093 -0.0001
2.1456 0.0175 0.0654 0.0038
2.2270 0.0419 0.1783 0.0095
2.3083 0.0517 0.2223 0.0117
2.3897 0.0363 0.1483 0.0078
2.4710 0.0172 0.0550 0.0032
2.5523 0.0207 0.0909 0.0060
2.6337 0.0415 0.2702 0.0161
2.7150 0.0497 0.4190 0.0235
2.7964 0.0372 0.3853 0.0206
2.8777 0.0341 0.2838 0.0147
2.9590 0.0622 0.3327 0.0177
3.0404 0.0938 0.4931 0.0263
3.1217 0.0870 0.5208 0.0270
3.2031 0.0461 0.3373 0.0165
3.2844 0.0095 0.1069 0.0045
3.3658 -0.0041 -0.0206 -0.0014
3.4471 -0.0039 -0.0348 -0.0018
3.5284 -0.0015 0.0383 0.0019
3.6098 -0.0003 0.1745 0.0084
3.6911 -0.0001 0.2862 0.0137
3.7725 -0.0000 0.2973 0.0143
3.8538 -0.0000 0.2741 0.0134
3.9352 -0.0000 0.3000 0.0151
4.0165 -0.0000 0.3193 0.0168
4.0978 -0.0000 0.2715 0.0159
4.1792 0.0000 0.1953 0.0135
4.2605 0.0000 0.1251 0.0098
4.3419 0.0000 0.0781 0.0062
4.4232 0.0000 0.0988 0.0067
4.5045 0.0000 0.1742 0.0113
4.5859 0.0000 0.2110 0.0137
4.6672 0.0000 0.1800 0.0122
4.7486 0.0000 0.1515 0.0113
4.8299 0.0000 0.1544 0.0124
4.9113 0.0000 0.1611 0.0140
4.9926 0.0000 0.1824 0.0177
5.0739 0.0000 0.2155 0.0223
5.1553 0.0000 0.1949 0.0205
5.2366 0.0000 0.1062 0.0112
5.3180 -0.0000 0.0212 0.0022
5.3993 -0.0000 -0.0115 -0.0013
5.4807 -0.0000 -0.0044 -0.0003
5.5620 -0.0000 0.0185 0.0028
5.6433 -0.0000 0.0383 0.0055
5.7247 -0.0000 0.0393 0.0056
5.8060 -0.0001 0.0225 0.0031
5.8874 -0.0005 0.0049 0.0004
5.9687 -0.0010 -0.0026 -0.0011
6.0501 -0.0000 -0.0019 -0.0003
6.1314 0.0054 0.0042 0.0041
6.2127 0.0144 0.0132 0.0112
6.2941 0.0195 0.0180 0.0152
6.3754 0.0145 0.0136 0.0111
6.4568 0.0051 0.0050 0.0038
6.5381 0.0045 0.0036 0.0038
6.6194 0.0181 0.0140 0.0158
6.7008 0.0344 0.0268 0.0301
6.7821 0.0358 0.0279 0.0321
6.8635 0.0227 0.0188 0.0233
6.9448 0.0160 0.0162 0.0190
7.0262 0.0334 0.0288 0.0250
7.1075 0.0710 0.0437 0.0316
7.1888 0.1023 0.0461 0.0314
7.2702 0.1034 0.0470 0.0315
7.3515 0.0849 0.0690 0.0431
7.4329 0.0694 0.0990 0.0589
7.5142 0.0612 0.1030 0.0618
7.5956 0.0719 0.0914 0.0598
7.6769 0.1141 0.0983 0.0698
7.7582 0.1527 0.1090 0.0767
7.8396 0.1364 0.0866 0.0579
7.9209 0.0737 0.0400 0.0247
8.0023 0.0173 0.0076 0.0028
8.0836 -0.0063 0.0051 -0.0016
8.1649 -0.0090 0.0177 0.0017
8.2463 -0.0053 0.0253 0.0044
8.3276 0.0070 0.0278 0.0077
8.4090 0.0330 0.0396 0.0161
8.4903 0.0585 0.0559 0.0251
8.5717 0.0614 0.0537 0.0249
8.6530 0.0474 0.0345 0.0189
8.7343 0.0407 0.0293 0.0210
8.8157 0.0436 0.0690 0.0392
8.8970 0.0445 0.1771 0.0800
8.9784 0.0442 0.3271 0.1393
9.0597 0.0425 0.3996 0.1730
9.1411 0.0303 0.3060 0.1373
9.2224 0.0119 0.1333 0.0650
9.3037 0.0050 0.0388 0.0329
9.3851 0.0166 0.0645 0.0634
9.4664 0.0351 0.1394 0.1073
9.5478 0.0466 0.1965 0.1205
9.6291 0.0524 0.2186 0.1123
9.7105 0.0573 0.2044 0.1034
9.7918 0.0593 0.1682 0.0931
9.8731 0.0682 0.1582 0.0866
9.9545 0.0974 0.1962 0.0954
10.0358 0.1301 0.2345 0.1072
10.1172 0.1386 0.2283 0.1053
10.1985 0.1190 0.1923 0.0934
10.2798 0.0831 0.1784 0.0905
10.3612 0.0544 0.2500 0.1219
10.4425 0.0565 0.3931 0.1799
10.5239 0.0741 0.4572 0.2001
10.6052 0.0680 0.3367 0.1422
10.6866 0.0352 0.1313 0.0527
10.7679 0.0060 -0.0023 -0.0032
10.8492 -0.0044 -0.0195 -0.0080
10.9306 -0.0047 0.0485 0.0267
11.0119 -0.0041 0.1474 0.0770
11.0933 -0.0007 0.1988 0.1025
11.1746 0.0129 0.1690 0.0836
11.2560 0.0366 0.1129 0.0482
11.3373 0.0589 0.0848 0.0267
11.4186 0.0738 0.0809 0.0182
11.5000 0.0817 0.0802 0.0127
11.5813 0.0729 0.0675 0.0080
11.6627 0.0432 0.0390 0.0039
11.7440 0.0122 0.0106 0.0008
11.8253 -0.0024 -0.0025 -0.0005
11.9067 -0.0037 -0.0035 -0.0005
11.9880 -0.0016 -0.0015 -0.0002
12.0694 -0.0004 -0.0004 -0.0000
12.1507 -0.0001 -0.0001 -0.0000
12.2321 -0.0000 -0.0000 -0.0000
12.3134 -0.0000 -0.0000 -0.0000
12.3947 -0.0000 -0.0000 -0.0000
12.4761 -0.0000 -0.0000 -0.0000
12.5574 -0.0000 -0.0000 -0.0000
12.6388 -0.0001 -0.0004 -0.0002
12.7201 -0.0003 -0.0019 -0.0011
12.8015 -0.0008 -0.0060 -0.0036
12.8828 -0.0014 -0.0098 -0.0058
12.9641 0.0004 0.0034 0.0025
13.0455 0.0076 0.0549 0.0343
13.1268 0.0190 0.1341 0.0822
13.2082 0.0291 0.1996 0.1178
13.2895 0.0355 0.2341 0.1281
13.3709 0.0369 0.2411 0.1195
13.4522 0.0293 0.2111 0.0940
13.5335 0.0147 0.1630 0.0622
13.6149 0.0029 0.1374 0.0441
13.6962 -0.0015 0.1187 0.0357
13.7776 -0.0016 0.0714 0.0214
13.8589 -0.0014 0.0230 0.0076
13.9402 -0.0017 0.0294 0.0133
14.0216 0.0008 0.0975 0.0394
14.1029 0.0101 0.1770 0.0638
14.1843 0.0236 0.2106 0.0663
14.2656 0.0296 0.1768 0.0478
14.3470 0.0214 0.0998 0.0232
14.4283 0.0080 0.0292 0.0054
14.5096 -0.0000 -0.0042 -0.0017
14.5910 -0.0015 -0.0082 -0.0021
14.6723 -0.0008 -0.0038 -0.0009
14.7537 -0.0002 -0.0010 -0.0002
14.8350 -0.0000 -0.0002 -0.0000
14.9164 -0.0000 -0.0000 -0.0000
14.9977 -0.0000 -0.0000 -0.0000
15.0790 -0.0000 -0.0000 -0.0000
15.1604 -0.0000 -0.0000 -0.0000
15.2417 -0.0000 -0.0000 -0.0000
15.3231 -0.0000 -0.0000 -0.0000
15.4044 -0.0000 -0.0000 -0.0000
15.4857 -0.0000 -0.0000 -0.0000
15.5671 0.0000 0.0000 0.0000
15.6484 0.0000 0.0000 0.0000
15.7298 0.0000 0.0000 0.0000
15.8111 0.0000 0.0000 0.0000
15.8925 0.0000 0.0000 0.0000
15.9738 0.0000 0.0000 0.0000
16.0551 0.0000 0.0000 0.0000
16.1365 0.0000 0.0000 0.0000
16.2178 0.0000 0.0000 0.0000
band
kpoint
spin
eigene
occ
-6.1848 1.0000
5.6446 1.0080
5.6446 1.0079
5.6446 1.0079
8.1938 -0.0000
8.1938 -0.0000
8.1938 -0.0000
8.7620 -0.0000
-5.6770 1.0000
2.6519 1.0000
5.0706 1.0000
5.0706 1.0000
7.7904 -0.0000
8.9858 -0.0000
8.9858 -0.0000
11.5157 0.0000
-4.3439 1.0000
-0.5587 1.0000
4.5271 1.0000
4.5271 1.0000
7.1895 -0.0000
9.0668 -0.0000
9.0669 -0.0000
13.4404 0.0000
-5.5020 1.0000
3.0007 1.0000
4.1796 1.0000
4.1796 1.0000
7.1138 -0.0000
9.4981 -0.0000
10.4874 -0.0000
10.4874 -0.0000
-4.3828 1.0000
0.3683 1.0000
3.0551 1.0000
3.6779 1.0000
7.4302 -0.0000
9.7183 -0.0000
10.5100 -0.0000
11.0491 -0.0000
-3.5217 1.0000
-0.9919 1.0000
2.2613 1.0000
3.9527 1.0000
7.7019 -0.0000
10.1976 -0.0000
10.4292 -0.0000
13.1534 0.0000
-4.8614 1.0000
1.1862 1.0000
2.6981 1.0000
4.8057 1.0000
8.4910 -0.0000
9.6039 -0.0000
9.9270 -0.0000
11.2985 0.0000
-3.5214 1.0000
-0.5051 1.0000
2.9908 1.0000
2.9908 1.0000
6.2608 -0.0040
6.9957 -0.0000
14.0646 0.0000
14.0646 0.0000
-2.3458 1.0000
-1.7427 1.0000
1.6597 1.0000
3.1067 1.0000
6.7074 -0.0000
8.7965 -0.0000
13.6409 0.0000
14.2178 0.0000
-3.0949 1.0000
-0.8831 1.0000
1.7405 1.0000
2.7086 1.0000
9.0295 -0.0000
9.4335 -0.0000
10.0127 -0.0000
13.3587 0.0000
ion
band
kpoint
spin
s
p
d
0.2047 0.0000 0.0000
0.2047 0.0000 0.0000
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.3483 0.0000 0.0000
0.3483 0.0000 0.0000
0.2026 0.0053 0.0003
0.2026 0.0053 0.0003
0.0843 0.1285 0.0132
0.0843 0.1285 0.0132
0.0000 0.2083 0.0217
0.0000 0.2083 0.0217
0.0000 0.2083 0.0217
0.0000 0.2083 0.0217
0.1387 0.0608 0.0277
0.1387 0.0608 0.0277
0.0000 0.1480 0.0415
0.0000 0.1480 0.0415
0.0000 0.1480 0.0415
0.0000 0.1480 0.0415
0.1396 0.1315 0.0163
0.1396 0.1315 0.0163
0.2064 0.0143 0.0023
0.2064 0.0143 0.0023
0.1031 0.0935 0.0033
0.1031 0.0935 0.0033
0.0000 0.2121 0.0139
0.0000 0.2121 0.0139
0.0000 0.2121 0.0139
0.0000 0.2121 0.0139
0.1755 0.0249 0.0312
0.1755 0.0249 0.0312
0.0000 0.1012 0.0560
0.0000 0.1012 0.0560
0.0000 0.1012 0.0560
0.0000 0.1012 0.0560
0.0034 0.0713 0.0155
0.0034 0.0713 0.0155
0.2014 0.0074 0.0004
0.2014 0.0074 0.0004
0.1353 0.1110 0.0166
0.1353 0.1110 0.0166
0.0000 0.1954 0.0148
0.0000 0.1954 0.0148
0.0000 0.1954 0.0148
0.0000 0.1954 0.0148
0.0338 0.0909 0.0331
0.0338 0.0909 0.0331
0.0772 0.0546 0.0441
0.0772 0.0546 0.0441
0.0000 0.1648 0.0520
0.0000 0.1648 0.0520
0.0000 0.1648 0.0520
0.0000 0.1648 0.0520
0.1995 0.0177 0.0016
0.1995 0.0177 0.0016
0.1370 0.0875 0.0074
0.1370 0.0875 0.0074
0.0306 0.1582 0.0107
0.0306 0.1582 0.0107
0.0000 0.1969 0.0095
0.0000 0.1969 0.0095
0.0441 0.0698 0.0413
0.0441 0.0698 0.0413
0.0379 0.0741 0.0509
0.0379 0.0741 0.0509
0.0512 0.1163 0.0501
0.0512 0.1163 0.0501
0.0000 0.1259 0.0647
0.0000 0.1259 0.0647
0.2099 0.0199 0.0036
0.2099 0.0199 0.0036
0.1259 0.0807 0.0032
0.1259 0.0807 0.0032
0.0339 0.1473 0.0078
0.0339 0.1473 0.0078
0.0000 0.2031 0.0104
0.0000 0.2031 0.0104
0.0616 0.0561 0.0431
0.0616 0.0561 0.0431
0.0551 0.1007 0.0504
0.0551 0.1007 0.0504
0.0000 0.1105 0.0609
0.0000 0.1105 0.0609
0.0151 0.1075 0.0648
0.0151 0.1075 0.0648
0.2007 0.0131 0.0011
0.2007 0.0131 0.0011
0.1335 0.0966 0.0098
0.1335 0.0966 0.0098
0.0126 0.1591 0.0089
0.0126 0.1591 0.0089
0.0000 0.2124 0.0173
0.0000 0.2124 0.0173
0.0823 0.0811 0.0370
0.0823 0.0811 0.0370
0.0000 0.1473 0.0405
0.0000 0.1473 0.0405
0.0307 0.1147 0.0573
0.0307 0.1147 0.0573
0.0674 0.0989 0.0322
0.0674 0.0989 0.0322
0.1926 0.0286 0.0023
0.1926 0.0286 0.0023
0.1777 0.0619 0.0073
0.1777 0.0619 0.0073
0.0000 0.1931 0.0044
0.0000 0.1931 0.0044
0.0000 0.1931 0.0044
0.0000 0.1931 0.0044
0.0508 0.0468 0.0397
0.0508 0.0468 0.0397
0.0455 0.0315 0.0477
0.0455 0.0315 0.0477
0.0000 0.1691 0.0685
0.0000 0.1691 0.0685
0.0000 0.1691 0.0685
0.0000 0.1691 0.0685
0.2012 0.0351 0.0047
0.2012 0.0351 0.0047
0.1805 0.0500 0.0047
0.1805 0.0500 0.0047
0.0005 0.1570 0.0038
0.0005 0.1570 0.0038
0.0000 0.1949 0.0049
0.0000 0.1949 0.0049
0.0504 0.0395 0.0439
0.0504 0.0395 0.0439
0.0302 0.0794 0.0503
0.0302 0.0794 0.0503
0.0000 0.1648 0.0531
0.0000 0.1648 0.0531
0.0589 0.1423 0.0106
0.0157 0.1972 0.0668
0.1998 0.0289 0.0034
0.1998 0.0289 0.0034
0.1803 0.0583 0.0063
0.1803 0.0583 0.0063
0.0065 0.1541 0.0046
0.0065 0.1541 0.0046
0.0015 0.1705 0.0075
0.0015 0.1705 0.0075
0.0267 0.0959 0.0488
0.0267 0.0959 0.0488
0.0093 0.0720 0.0605
0.0093 0.0720 0.0605
0.0647 0.0973 0.0422
0.0647 0.0973 0.0422
0.0196 0.1204 0.0602
0.0196 0.1204 0.0602
0.00000000 2.73471785 2.73471785
2.73471785 -0.00000000 2.73471785
2.73471785 2.73471785 0.00000000
40.90416858
-0.18283422 0.18283422 0.18283422
0.18283422 -0.18283422 0.18283422
0.18283422 0.18283422 -0.18283422
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000