vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 01 29
22:12:26
(Si)8 (Fd-3m) ~ Si (GPU)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
100
3
1
245.34500000
1.11000000
Auto
1
0.20000000
1
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 (GPU)
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
T
-0.00050000
-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
16.00000000
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
1
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
-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
-0.84910000
0.12340000
1.00000000
0.00000000
0
11.93245361
1.00000000
F
F
F
F
0
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
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
60
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
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
-0.00517824
13.29207430
206.12257231
-0.54566651
-0.54048828
-0.54394043
-10.81351869
-10.81380966
-10.81361568
-10.94696650
-10.94724537
-10.94705946
-10.94731769
-10.94759656
-10.94741064
-10.94731798
-10.94759686
-10.94741094
-10.81374004
-10.81403733
-10.81383914
-10.75320113
-10.75416827
-10.75352351
-10.75438513
-10.75523301
-10.75466776
-10.75461117
-10.75544259
-10.75488831
-10.75463918
-10.75546481
-10.75491439
3.38536887
-229.04312351
-14.97323978
-17.90722735
1050.03473771
-1015.08877283
0.00082439
6.71422131
206.12257231
-10.75463888
-10.75546327
-10.75491368
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
26.00090517 -0.00000000 -0.00000000
0.00000000 26.00090517 -0.00000000
-0.00000000 0.00000000 26.00090517
-10.75463888
-10.75546327
-10.75491368
3.23203796
-225.53160476
-14.74519509
-18.13457279
1050.12251375
-1015.17654258
0.00030569
3.33924552
206.12257231
-10.77123998
-10.77154568
-10.77134188
-10.76361613
-10.76395275
-10.76372833
-10.75962582
-10.76004869
-10.75976678
3.23203796
-225.53160476
-15.52255346
-18.11475864
949.90611144
-914.92815384
0.00041990
4.07629906
206.12257231
-10.75963002
-10.76004991
-10.75976998
0.00000000 2.75149893 2.75149893
2.75149893 0.00000000 2.75149893
2.75149893 2.75149893 -0.00000000
41.66180123
-0.18171913 0.18171913 0.18171913
0.18171913 -0.18171913 0.18171913
0.18171913 0.18171913 -0.18171913
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
0.00000000 0.00000000 0.00000000
-0.00000000 -0.00000000 -0.00000000
-16.25499054 0.00000000 0.00000000
0.00000000 -16.25499054 -0.00000000
-0.00000000 -0.00000000 -16.25499054
-10.75963002
-10.76004991
-10.75976998
3.29251775
-226.92968006
-15.62030466
-18.02843756
978.15943102
-943.17334447
0.00075217
5.41122262
206.12257231
-10.76527088
-10.76602305
-10.76552160
-10.76431792
-10.76495565
-10.76453050
-10.76367077
-10.76420225
-10.76384793
3.29251775
-226.92968006
-15.30421114
-18.03601116
1013.04321162
-978.06939216
0.00053285
5.11678764
206.12257231
-10.76367235
-10.76420520
-10.76384996
0.00000000 2.73454742 2.73454742
2.73454742 0.00000000 2.73454742
2.73454742 2.73454742 -0.00000000
40.89652152
-0.18284561 0.18284561 0.18284561
0.18284561 -0.18284561 0.18284561
0.18284561 0.18284561 -0.18284561
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
-0.00000000 -0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000
-0.20827728 0.00000000 0.00000000
-0.00000000 -0.20827728 -0.00000000
0.00000000 0.00000000 -0.20827728
-10.76367235
-10.76420520
-10.76384996
band
kpoint
spin
eigene
occ
-6.1844 1.0000
5.6465 1.0081
5.6465 1.0080
5.6465 1.0080
8.1958 -0.0000
8.1958 -0.0000
8.1958 -0.0000
8.7648 -0.0000
-5.6765 1.0000
2.6534 1.0000
5.0724 1.0000
5.0724 1.0000
7.7924 -0.0000
8.9878 -0.0000
8.9879 -0.0000
11.5186 0.0000
-4.3432 1.0000
-0.5577 1.0000
4.5288 1.0000
4.5289 1.0000
7.1914 -0.0000
9.0687 -0.0000
9.0687 -0.0000
13.4425 0.0000
-5.5015 1.0000
3.0023 1.0000
4.1812 1.0000
4.1813 1.0000
7.1155 -0.0000
9.5001 -0.0000
10.4897 -0.0000
10.4898 -0.0000
-4.3821 1.0000
0.3695 1.0000
3.0565 1.0000
3.6795 1.0000
7.4318 -0.0000
9.7202 -0.0000
10.5123 -0.0000
11.0514 -0.0000
-3.5209 1.0000
-0.9910 1.0000
2.2626 1.0000
3.9543 1.0000
7.7036 -0.0000
10.1997 -0.0000
10.4313 -0.0000
13.1558 0.0000
-4.8608 1.0000
1.1876 1.0000
2.6994 1.0000
4.8075 1.0000
8.4931 -0.0000
9.6061 -0.0000
9.9291 -0.0000
11.3009 0.0000
-3.5207 1.0000
-0.5039 1.0000
2.9923 1.0000
2.9923 1.0000
6.2621 -0.0040
6.9971 -0.0000
14.0674 0.0000
14.0674 0.0000
-2.3448 1.0000
-1.7417 1.0000
1.6608 1.0000
3.1082 1.0000
6.7088 -0.0000
8.7983 -0.0000
13.6436 0.0000
14.2213 0.0000
-3.0941 1.0000
-0.8820 1.0000
1.7416 1.0000
2.7100 1.0000
9.0314 -0.0000
9.4352 -0.0000
10.0150 -0.0000
13.3613 0.0000
0.00000000 0.00000000 0.00000000
5.82277484
gridpoints
spin
energy
total
integrated
-8.1844 0.0000 0.0000
-8.1030 0.0000 0.0000
-8.0217 0.0000 0.0000
-7.9403 0.0000 0.0000
-7.8590 -0.0000 -0.0000
-7.7776 -0.0000 -0.0000
-7.6963 -0.0000 -0.0000
-7.6149 -0.0000 -0.0000
-7.5336 -0.0000 -0.0000
-7.4522 -0.0000 -0.0000
-7.3709 -0.0000 -0.0000
-7.2895 -0.0000 -0.0000
-7.2082 -0.0000 -0.0000
-7.1268 -0.0000 -0.0000
-7.0454 -0.0000 -0.0000
-6.9641 -0.0000 -0.0000
-6.8827 -0.0000 -0.0000
-6.8014 -0.0000 -0.0000
-6.7200 -0.0001 -0.0000
-6.6387 -0.0005 -0.0000
-6.5573 -0.0018 -0.0002
-6.4760 -0.0034 -0.0005
-6.3946 -0.0000 -0.0005
-6.3133 0.0178 0.0010
-6.2319 0.0475 0.0048
-6.1506 0.0633 0.0100
-6.0692 0.0415 0.0134
-5.9879 -0.0044 0.0130
-5.9065 -0.0199 0.0114
-5.8252 0.0741 0.0174
-5.7438 0.3071 0.0424
-5.6625 0.5660 0.0884
-5.5811 0.6835 0.1441
-5.4998 0.6113 0.1938
-5.4184 0.4100 0.2271
-5.3370 0.1776 0.2416
-5.2557 0.0108 0.2425
-5.1743 -0.0612 0.2375
-5.0930 -0.0427 0.2340
-5.0116 0.1284 0.2445
-4.9303 0.4736 0.2830
-4.8489 0.7569 0.3446
-4.7676 0.6670 0.3988
-4.6862 0.2686 0.4207
-4.6049 0.0106 0.4215
-4.5235 0.3333 0.4487
-4.4422 1.2364 0.5492
-4.3608 2.0144 0.7131
-4.2795 1.8740 0.8656
-4.1981 0.9840 0.9456
-4.1168 0.1938 0.9614
-4.0354 -0.0971 0.9535
-3.9541 -0.1049 0.9450
-3.8727 -0.0985 0.9369
-3.7914 -0.1089 0.9281
-3.7100 0.0862 0.9351
-3.6286 0.7518 0.9962
-3.5473 1.6396 1.1296
-3.4659 1.9258 1.2863
-3.3846 1.2762 1.3901
-3.3032 0.4672 1.4281
-3.2219 0.4120 1.4616
-3.1405 1.0602 1.5479
-3.0592 1.5374 1.6730
-2.9778 1.2438 1.7742
-2.8965 0.5279 1.8171
-2.8151 0.0338 1.8199
-2.7338 -0.1003 1.8117
-2.6524 -0.0884 1.8045
-2.5711 -0.0339 1.8017
-2.4897 0.1524 1.8141
-2.4084 0.5040 1.8551
-2.3270 0.7772 1.9184
-2.2457 0.6888 1.9744
-2.1643 0.3296 2.0012
-2.0829 0.0232 2.0031
-2.0016 -0.0780 1.9968
-1.9202 0.0283 1.9991
-1.8389 0.3389 2.0266
-1.7575 0.6954 2.0832
-1.6762 0.7743 2.1462
-1.5948 0.4949 2.1865
-1.5135 0.1455 2.1983
-1.4321 -0.0373 2.1953
-1.3508 -0.0973 2.1873
-1.2694 -0.1351 2.1764
-1.1881 -0.0423 2.1729
-1.1067 0.4986 2.2135
-1.0254 1.5777 2.3418
-0.9440 2.5925 2.5527
-0.8627 2.6773 2.7705
-0.7813 1.7729 2.9148
-0.7000 0.7878 2.9788
-0.6186 0.4981 3.0194
-0.5373 0.7158 3.0776
-0.4559 0.7802 3.1411
-0.3745 0.4838 3.1804
-0.2932 0.1334 3.1913
-0.2118 -0.0283 3.1890
-0.1305 -0.0446 3.1853
-0.0491 -0.0392 3.1822
0.0322 -0.0670 3.1767
0.1136 -0.0757 3.1706
0.1949 0.1351 3.1815
0.2763 0.7342 3.2413
0.3576 1.4199 3.3568
0.4390 1.5358 3.4817
0.5203 0.9538 3.5593
0.6017 0.2705 3.5813
0.6830 -0.0504 3.5772
0.7644 -0.0853 3.5703
0.8457 -0.0619 3.5653
0.9271 -0.0466 3.5615
1.0084 0.0553 3.5660
1.0898 0.3456 3.5941
1.1711 0.6917 3.6504
1.2525 0.7565 3.7119
1.3339 0.4375 3.7475
1.4152 0.0489 3.7515
1.4966 0.0092 3.7522
1.5779 0.5688 3.7985
1.6593 1.5557 3.9250
1.7406 2.2195 4.1056
1.8220 1.9034 4.2604
1.9033 0.9066 4.3342
1.9847 0.0900 4.3415
2.0660 -0.0568 4.3369
2.1474 0.4524 4.3737
2.2287 1.2162 4.4726
2.3101 1.5120 4.5956
2.3914 1.0136 4.6781
2.4728 0.3864 4.7095
2.5541 0.6026 4.7586
2.6355 1.7258 4.8990
2.7168 2.6290 5.1128
2.7982 2.3808 5.3065
2.8795 1.7250 5.4469
2.9609 2.0044 5.6099
3.0423 2.9504 5.8500
3.1236 3.0790 6.1004
3.2050 1.9566 6.2596
3.2863 0.5987 6.3083
3.3677 -0.1242 6.2982
3.4490 -0.1968 6.2822
3.5304 0.1892 6.2976
3.6117 0.8892 6.3699
3.6931 1.4569 6.4885
3.7744 1.5054 6.6109
3.8558 1.3696 6.7223
3.9371 1.4804 6.8428
4.0185 1.5736 6.9708
4.0998 1.3502 7.0806
4.1812 0.9892 7.1611
4.2625 0.6449 7.2136
4.3439 0.3975 7.2459
4.4252 0.4728 7.2844
4.5066 0.8196 7.3510
4.5880 0.9921 7.4318
4.6693 0.8463 7.5006
4.7507 0.7123 7.5585
4.8320 0.7261 7.6176
4.9134 0.7613 7.6795
4.9947 0.8705 7.7504
5.0761 1.0340 7.8345
5.1574 0.9355 7.9106
5.2388 0.5088 7.9520
5.3201 0.1011 7.9602
5.4015 -0.0554 7.9557
5.4828 -0.0210 7.9540
5.5642 0.0875 7.9611
5.6455 0.1813 7.9758
5.7269 0.1852 7.9909
5.8082 0.1035 7.9993
5.8896 0.0148 8.0005
5.9709 -0.0285 7.9982
6.0523 -0.0087 7.9975
6.1336 0.1040 8.0060
6.2150 0.2853 8.0292
6.2964 0.3840 8.0604
6.3777 0.2823 8.0834
6.4591 0.0985 8.0914
6.5404 0.0904 8.0988
6.6218 0.3625 8.1283
6.7031 0.6867 8.1841
6.7845 0.7247 8.2431
6.8658 0.5086 8.2845
6.9472 0.4125 8.3180
7.0285 0.6026 8.3670
7.1099 0.8582 8.4369
7.1912 0.9341 8.5129
7.2726 0.9283 8.5884
7.3539 1.1335 8.6806
7.4353 1.4427 8.7980
7.5166 1.4755 8.9180
7.5980 1.4191 9.0334
7.6793 1.6907 9.1710
7.7607 1.9257 9.3276
7.8420 1.5207 9.4513
7.9234 0.6981 9.5081
8.0048 0.1120 9.5172
8.0861 -0.0227 9.5154
8.1675 0.0637 9.5206
8.2488 0.1403 9.5320
8.3302 0.2258 9.5504
8.4115 0.4475 9.5868
8.4929 0.6917 9.6430
8.5742 0.6882 9.6990
8.6556 0.5043 9.7401
8.7369 0.4945 9.7803
8.8183 0.8652 9.8507
8.8996 1.7271 9.9912
8.9810 2.9357 10.2300
9.0623 3.5582 10.5195
9.1437 2.7577 10.7438
9.2250 1.2492 10.8454
9.3064 0.5405 10.8894
9.3877 1.0456 10.9745
9.4691 1.8922 11.1284
9.5504 2.2900 11.3147
9.6318 2.2989 11.5017
9.7132 2.1601 11.6775
9.7945 1.8756 11.8300
9.8759 1.7056 11.9688
9.9572 1.9512 12.1275
10.0386 2.2953 12.3143
10.1199 2.2806 12.4998
10.2013 1.9592 12.6592
10.2826 1.7562 12.8020
10.3640 2.2086 12.9817
10.4453 3.2343 13.2448
10.5267 3.6556 13.5422
10.6080 2.6517 13.7579
10.6894 1.0171 13.8407
10.7707 -0.0279 13.8384
10.8521 -0.1545 13.8258
10.9334 0.3866 13.8573
11.0148 1.1674 13.9523
11.0961 1.5811 14.0809
11.1775 1.3898 14.1940
11.2589 1.0228 14.2772
11.3402 0.8398 14.3455
11.4216 0.7611 14.4074
11.5029 0.6682 14.4618
11.5843 0.5156 14.5037
11.6656 0.2860 14.5270
11.7470 0.0749 14.5331
11.8283 -0.0208 14.5314
11.9097 -0.0268 14.5292
11.9910 -0.0114 14.5283
12.0724 -0.0028 14.5280
12.1537 -0.0005 14.5280
12.2351 -0.0000 14.5280
12.3164 -0.0000 14.5280
12.3978 -0.0000 14.5280
12.4791 -0.0000 14.5280
12.5605 -0.0005 14.5280
12.6418 -0.0035 14.5277
12.7232 -0.0177 14.5262
12.8045 -0.0561 14.5217
12.8859 -0.0899 14.5144
12.9673 0.0373 14.5174
13.0486 0.5218 14.5598
13.1300 1.2518 14.6617
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1.9847 -0.0015 0.0143 0.0002
2.0660 0.0010 -0.0091 -0.0001
2.1474 0.0177 0.0660 0.0038
2.2287 0.0420 0.1789 0.0095
2.3101 0.0517 0.2222 0.0117
2.3914 0.0362 0.1477 0.0077
2.4728 0.0171 0.0547 0.0032
2.5541 0.0208 0.0916 0.0060
2.6355 0.0416 0.2714 0.0162
2.7168 0.0497 0.4194 0.0235
2.7982 0.0372 0.3847 0.0206
2.8795 0.0341 0.2832 0.0147
2.9609 0.0624 0.3332 0.0177
3.0423 0.0939 0.4937 0.0264
3.1236 0.0869 0.5205 0.0270
3.2050 0.0460 0.3361 0.0164
3.2863 0.0094 0.1059 0.0045
3.3677 -0.0042 -0.0209 -0.0014
3.4490 -0.0039 -0.0347 -0.0018
3.5304 -0.0015 0.0388 0.0019
3.6117 -0.0003 0.1752 0.0084
3.6931 -0.0001 0.2865 0.0137
3.7744 -0.0000 0.2972 0.0143
3.8558 -0.0000 0.2740 0.0134
3.9371 -0.0000 0.3001 0.0151
4.0185 -0.0000 0.3193 0.0168
4.0998 -0.0000 0.2713 0.0159
4.1812 0.0000 0.1950 0.0134
4.2625 0.0000 0.1248 0.0098
4.3439 0.0000 0.0780 0.0062
4.4252 0.0000 0.0989 0.0067
4.5066 0.0000 0.1745 0.0113
4.5880 0.0000 0.2110 0.0137
4.6693 0.0000 0.1799 0.0122
4.7507 0.0000 0.1515 0.0113
4.8320 0.0000 0.1544 0.0124
4.9134 0.0000 0.1611 0.0140
4.9947 0.0000 0.1825 0.0177
5.0761 0.0000 0.2155 0.0223
5.1574 0.0000 0.1947 0.0205
5.2388 0.0000 0.1059 0.0111
5.3201 -0.0000 0.0210 0.0022
5.4015 -0.0000 -0.0116 -0.0013
5.4828 -0.0000 -0.0043 -0.0003
5.5642 -0.0000 0.0186 0.0028
5.6455 -0.0000 0.0384 0.0055
5.7269 -0.0000 0.0393 0.0056
5.8082 -0.0002 0.0224 0.0031
5.8896 -0.0005 0.0049 0.0003
5.9709 -0.0010 -0.0026 -0.0011
6.0523 0.0000 -0.0018 -0.0003
6.1336 0.0055 0.0043 0.0042
6.2150 0.0145 0.0132 0.0113
6.2964 0.0195 0.0181 0.0152
6.3777 0.0144 0.0135 0.0111
6.4591 0.0050 0.0049 0.0038
6.5404 0.0046 0.0037 0.0039
6.6218 0.0183 0.0142 0.0160
6.7031 0.0346 0.0269 0.0302
6.7845 0.0357 0.0279 0.0321
6.8658 0.0226 0.0187 0.0232
6.9472 0.0160 0.0163 0.0190
7.0285 0.0335 0.0290 0.0251
7.1099 0.0712 0.0438 0.0316
7.1912 0.1024 0.0460 0.0314
7.2726 0.1033 0.0471 0.0316
7.3539 0.0849 0.0693 0.0433
7.4353 0.0694 0.0992 0.0590
7.5166 0.0612 0.1029 0.0618
7.5980 0.0721 0.0913 0.0598
7.6793 0.1144 0.0983 0.0699
7.7607 0.1527 0.1089 0.0767
7.8420 0.1359 0.0862 0.0577
7.9234 0.0732 0.0396 0.0244
8.0048 0.0170 0.0075 0.0027
8.0861 -0.0063 0.0052 -0.0016
8.1675 -0.0090 0.0178 0.0017
8.2488 -0.0053 0.0253 0.0044
8.3302 0.0071 0.0279 0.0078
8.4115 0.0332 0.0397 0.0162
8.4929 0.0586 0.0560 0.0251
8.5742 0.0613 0.0536 0.0249
8.6556 0.0472 0.0344 0.0189
8.7369 0.0406 0.0294 0.0211
8.8183 0.0436 0.0696 0.0394
8.8996 0.0446 0.1782 0.0805
8.9810 0.0443 0.3282 0.1398
9.0623 0.0424 0.3995 0.1730
9.1437 0.0301 0.3046 0.1368
9.2250 0.0118 0.1319 0.0644
9.3064 0.0050 0.0386 0.0331
9.3877 0.0168 0.0651 0.0639
9.4691 0.0352 0.1399 0.1076
9.5504 0.0466 0.1966 0.1204
9.6318 0.0524 0.2185 0.1122
9.7132 0.0573 0.2041 0.1034
9.7945 0.0592 0.1679 0.0930
9.8759 0.0682 0.1581 0.0866
9.9572 0.0975 0.1963 0.0955
10.0386 0.1303 0.2345 0.1072
10.1199 0.1386 0.2281 0.1053
10.2013 0.1188 0.1920 0.0934
10.2826 0.0828 0.1786 0.0906
10.3640 0.0543 0.2509 0.1223
10.4453 0.0566 0.3939 0.1803
10.5267 0.0742 0.4568 0.1999
10.6080 0.0679 0.3353 0.1416
10.6894 0.0349 0.1300 0.0521
10.7707 0.0059 -0.0027 -0.0034
10.8521 -0.0044 -0.0192 -0.0079
10.9334 -0.0047 0.0493 0.0271
11.0148 -0.0041 0.1481 0.0774
11.0961 -0.0007 0.1988 0.1026
11.1775 0.0130 0.1685 0.0833
11.2589 0.0367 0.1125 0.0480
11.3402 0.0589 0.0845 0.0266
11.4216 0.0737 0.0806 0.0181
11.5029 0.0816 0.0800 0.0127
11.5843 0.0729 0.0675 0.0080
11.6656 0.0432 0.0390 0.0039
11.7470 0.0122 0.0106 0.0008
11.8283 -0.0024 -0.0025 -0.0005
11.9097 -0.0037 -0.0035 -0.0005
11.9910 -0.0016 -0.0015 -0.0002
12.0724 -0.0004 -0.0004 -0.0000
12.1537 -0.0001 -0.0001 -0.0000
12.2351 -0.0000 -0.0000 -0.0000
12.3164 -0.0000 -0.0000 -0.0000
12.3978 -0.0000 -0.0000 -0.0000
12.4791 -0.0000 -0.0000 -0.0000
12.5605 -0.0000 -0.0000 -0.0000
12.6418 -0.0001 -0.0004 -0.0002
12.7232 -0.0003 -0.0019 -0.0011
12.8045 -0.0009 -0.0060 -0.0036
12.8859 -0.0014 -0.0097 -0.0058
12.9673 0.0005 0.0037 0.0027
13.0486 0.0077 0.0555 0.0347
13.1300 0.0191 0.1347 0.0827
13.2113 0.0292 0.1999 0.1180
13.2927 0.0355 0.2341 0.1281
13.3740 0.0368 0.2409 0.1194
13.4554 0.0292 0.2105 0.0938
13.5367 0.0146 0.1624 0.0620
13.6181 0.0028 0.1371 0.0440
13.6994 -0.0015 0.1185 0.0357
13.7808 -0.0016 0.0711 0.0213
13.8621 -0.0014 0.0229 0.0075
13.9435 -0.0017 0.0297 0.0134
14.0248 0.0008 0.0977 0.0395
14.1062 0.0100 0.1765 0.0641
14.1875 0.0235 0.2093 0.0668
14.2689 0.0294 0.1755 0.0484
14.3502 0.0214 0.0991 0.0237
14.4316 0.0079 0.0290 0.0056
14.5129 -0.0000 -0.0041 -0.0016
14.5943 -0.0015 -0.0081 -0.0021
14.6757 -0.0008 -0.0038 -0.0009
14.7570 -0.0002 -0.0010 -0.0002
14.8384 -0.0000 -0.0002 -0.0000
14.9197 -0.0000 -0.0000 -0.0000
15.0011 -0.0000 -0.0000 -0.0000
15.0824 -0.0000 -0.0000 -0.0000
15.1638 -0.0000 -0.0000 -0.0000
15.2451 -0.0000 -0.0000 -0.0000
15.3265 -0.0000 -0.0000 -0.0000
15.4078 -0.0000 -0.0000 -0.0000
15.4892 -0.0000 -0.0000 -0.0000
15.5705 0.0000 0.0000 0.0000
15.6519 0.0000 0.0000 0.0000
15.7332 0.0000 0.0000 0.0000
15.8146 0.0000 0.0000 0.0000
15.8959 0.0000 0.0000 0.0000
15.9773 0.0000 0.0000 0.0000
16.0586 0.0000 0.0000 0.0000
16.1400 0.0000 0.0000 0.0000
16.2213 0.0000 0.0000 0.0000
band
kpoint
spin
eigene
occ
-6.1844 1.0000
5.6465 1.0081
5.6465 1.0080
5.6465 1.0080
8.1958 -0.0000
8.1958 -0.0000
8.1958 -0.0000
8.7648 -0.0000
-5.6765 1.0000
2.6534 1.0000
5.0724 1.0000
5.0724 1.0000
7.7924 -0.0000
8.9878 -0.0000
8.9879 -0.0000
11.5186 0.0000
-4.3432 1.0000
-0.5577 1.0000
4.5288 1.0000
4.5289 1.0000
7.1914 -0.0000
9.0687 -0.0000
9.0687 -0.0000
13.4425 0.0000
-5.5015 1.0000
3.0023 1.0000
4.1812 1.0000
4.1813 1.0000
7.1155 -0.0000
9.5001 -0.0000
10.4897 -0.0000
10.4898 -0.0000
-4.3821 1.0000
0.3695 1.0000
3.0565 1.0000
3.6795 1.0000
7.4318 -0.0000
9.7202 -0.0000
10.5123 -0.0000
11.0514 -0.0000
-3.5209 1.0000
-0.9910 1.0000
2.2626 1.0000
3.9543 1.0000
7.7036 -0.0000
10.1997 -0.0000
10.4313 -0.0000
13.1558 0.0000
-4.8608 1.0000
1.1876 1.0000
2.6994 1.0000
4.8075 1.0000
8.4931 -0.0000
9.6061 -0.0000
9.9291 -0.0000
11.3009 0.0000
-3.5207 1.0000
-0.5039 1.0000
2.9923 1.0000
2.9923 1.0000
6.2621 -0.0040
6.9971 -0.0000
14.0674 0.0000
14.0674 0.0000
-2.3448 1.0000
-1.7417 1.0000
1.6608 1.0000
3.1082 1.0000
6.7088 -0.0000
8.7983 -0.0000
13.6436 0.0000
14.2213 0.0000
-3.0941 1.0000
-0.8820 1.0000
1.7416 1.0000
2.7100 1.0000
9.0314 -0.0000
9.4352 -0.0000
10.0150 -0.0000
13.3613 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
0.2027 0.0053 0.0003
0.2027 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 0.1481 0.0416
0.0000 0.1481 0.0416
0.0000 0.1481 0.0416
0.0000 0.1481 0.0416
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 0.0712 0.0155
0.0034 0.0712 0.0155
0.2014 0.0074 0.0004
0.2014 0.0074 0.0004
0.1353 0.1111 0.0166
0.1353 0.1111 0.0166
0.0000 0.1955 0.0148
0.0000 0.1955 0.0148
0.0000 0.1955 0.0148
0.0000 0.1955 0.0148
0.0338 0.0909 0.0332
0.0338 0.0909 0.0332
0.0771 0.0545 0.0441
0.0771 0.0545 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 0.1583 0.0107
0.0306 0.1583 0.0107
0.0000 0.1970 0.0095
0.0000 0.1970 0.0095
0.0441 0.0698 0.0413
0.0441 0.0698 0.0413
0.0379 0.0740 0.0509
0.0379 0.0740 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 0.0432
0.0616 0.0561 0.0432
0.0551 0.1007 0.0505
0.0551 0.1007 0.0505
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 0.1592 0.0089
0.0126 0.1592 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
0.1778 0.0619 0.0073
0.1778 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 0.0314 0.0477
0.0455 0.0314 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 0.0532
0.0000 0.1648 0.0532
0.0592 0.1404 0.0109
0.0150 0.1965 0.0684
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 0.1706 0.0075
0.0015 0.1706 0.0075
0.0266 0.0959 0.0489
0.0266 0.0959 0.0489
0.0093 0.0720 0.0606
0.0093 0.0720 0.0606
0.0647 0.0972 0.0422
0.0647 0.0972 0.0422
0.0196 0.1203 0.0603
0.0196 0.1203 0.0603
0.00000000 2.73454742 2.73454742
2.73454742 0.00000000 2.73454742
2.73454742 2.73454742 -0.00000000
40.89652152
-0.18284561 0.18284561 0.18284561
0.18284561 -0.18284561 0.18284561
0.18284561 0.18284561 -0.18284561
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000