vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2023 08 29
20:33:05
0
Normal
Normal (blocked Davidson)
F
1
2
1
180
2
0
0.00001000
-0.02000000
10000
3
0
1
400.00000000
2.00000000
573.00000000
1.11000000 0.73000000 0.32000000
F
1
0.20000000
-1
F
F
F
1
T
0
3
50.00000000 50.00000000 50.00000000
10.00000000
9.94340000 0.00000000 0.00000000
0.00000000 9.94340000 0.00000000
0.00000000 0.00000000 13.84460000
1368.83226481
0.10056922 0.00000000 0.00000000
0.00000000 0.10056922 0.00000000
0.00000000 0.00000000 0.07223033
0.15840317 0.17076789 0.00737658
0.40383886 0.08294596 0.37917527
0.13505552 0.41979314 0.14205153
0.38226648 0.33475303 0.25591050
0.16184364 0.17406859 0.50609706
0.39462417 0.07887060 0.88074299
0.09759869 0.42942047 0.62626840
0.34278206 0.33671923 0.75727059
0.14907205 0.66825510 0.01126627
0.41762015 0.57785811 0.37824854
0.07795364 0.92194361 0.13548704
0.33156101 0.82668408 0.25161414
0.15076947 0.66701544 0.48660972
0.40309672 0.57696860 0.88586731
0.06740009 0.90858963 0.60708137
0.33488386 0.91952701 0.71252860
0.66052686 0.16689352 0.99352936
0.90611360 0.07658195 0.37943967
0.62818652 0.41411020 0.12200593
0.86436813 0.26926137 0.19805188
0.66172050 0.18168746 0.50316355
0.91330322 0.07711454 0.87587211
0.59468695 0.43032364 0.62490050
0.84667586 0.33398921 0.75146057
0.65380819 0.67196460 0.00772853
0.88825882 0.58232269 0.38851104
0.58180471 0.92803794 0.13107348
0.82872696 0.82740678 0.25560772
0.63903547 0.69689330 0.49337667
0.90512810 0.58070720 0.87945489
0.60790542 0.94325929 0.63480710
0.83383464 0.83364585 0.75013092
0.04457042 0.10403147 0.10402571
0.28985043 0.17697757 0.29112085
0.20462895 0.34524634 0.03121214
0.45980537 0.39711810 0.36413009
0.50717560 0.28339768 0.16351184
0.27685668 0.47626714 0.21097952
0.32255289 0.07588632 0.49980431
0.06954453 0.17543252 0.38374726
0.05626329 0.09903778 0.60637070
0.27935118 0.17088358 0.79728897
0.21058116 0.35255347 0.53566214
0.45396467 0.40456081 0.85170009
0.43895829 0.31760757 0.63820751
0.18894053 0.44744146 0.74502087
0.32111737 0.07561031 0.00424637
0.07431257 0.17371395 0.88458361
0.03868464 0.57590527 0.10409362
0.30711269 0.64054213 0.27809562
0.19312578 0.84571436 0.04690841
0.44572575 0.90339573 0.34220208
0.41207483 0.84020854 0.12904056
0.16079605 0.91285271 0.25653555
0.33206462 0.60653365 0.49818889
0.07304566 0.61488376 0.37137837
0.04715453 0.60103986 0.58738003
0.28860467 0.64546583 0.79368046
0.14568631 0.85257050 0.49224529
0.39853857 0.90977805 0.83567424
0.45638302 0.83675172 0.63227674
0.16870191 0.84202131 0.70830977
0.31497321 0.57184018 0.00553907
0.06405696 0.68044176 0.88920458
0.55132612 0.10900825 0.09580066
0.78753457 0.14548458 0.28543041
0.69878574 0.35047040 0.00783421
0.86322453 0.39921500 0.39461663
0.04377846 0.29605607 0.22411959
0.76891060 0.42736530 0.20723690
0.82144967 0.07915608 0.50008602
0.57046350 0.17780990 0.38297785
0.55544507 0.11679258 0.60166867
0.79678981 0.15751184 0.78545081
0.70690346 0.35970608 0.53032685
0.95685112 0.40547773 0.84540338
0.93916428 0.32439801 0.63376347
0.68912114 0.44267047 0.74297298
0.82446892 0.06939454 0.99498946
0.57173311 0.14800067 0.87435699
0.54955142 0.58390207 0.10063220
0.79064796 0.64812239 0.28387166
0.69961319 0.84854832 0.04380689
0.94585929 0.89781186 0.34882973
0.91188487 0.83170870 0.13428577
0.66268664 0.92360588 0.25461330
0.82385724 0.65877128 0.50323457
0.57954911 0.66081874 0.37253670
0.53467869 0.60471377 0.58839109
0.79042567 0.65444786 0.78445021
0.61047337 0.87773105 0.50702872
0.95979293 0.90287245 0.83490854
0.89541904 0.83650487 0.61986290
0.68050955 0.93839924 0.75646485
0.81631824 0.57249384 0.99854081
0.56103686 0.68151059 0.88977086
0.70864162 0.89530025 0.56954182
0.66253212 0.92937052 0.45213010
0.85112706 0.21766734 0.10212882
0.84112896 0.36238016 0.32531203
0.32324174 0.05783447 0.68543198
0.19038297 0.61188092 0.80736330
0.33108643 0.85687303 0.15062671
0.32123473 0.65664749 0.35236078
0.26951663 0.86117589 0.16178478
0.28236338 0.56055978 0.32431411
0.85000166 0.32218216 0.64854761
0.94467374 0.32730096 0.55805362
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
2 2 1
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
0.25000000
0.25000000
0.25000000
0.25000000
unknown system
F
normal
400.00000000
605.39200000
0.00001000
38
11
324
-1
-1
524.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
180
-5
2
400.00000000
T
F
0.00100000
0.00000001
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
50
50
70
100
100
140
F
10000
0
3
3
0.00000000
-0.02000000
0
2.00000000
-3.00000000
1.00000000
573.00000000
573.00000000
1
10000
256
10.00000000
0
0.00001000
0
1.11000000 0.73000000 0.32000000
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
36
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 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
7.60462369
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
108
3
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
64O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
12H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
9.94340000 0.00000000 0.00000000
0.00000000 9.94340000 0.00000000
0.00000000 0.00000000 13.84460000
1368.83226481
0.10056922 0.00000000 0.00000000
0.00000000 0.10056922 0.00000000
0.00000000 0.00000000 0.07223033
0.15840317 0.17076789 0.00737658
0.40383886 0.08294596 0.37917527
0.13505552 0.41979314 0.14205153
0.38226648 0.33475303 0.25591050
0.16184364 0.17406859 0.50609706
0.39462417 0.07887060 0.88074299
0.09759869 0.42942047 0.62626840
0.34278206 0.33671923 0.75727059
0.14907205 0.66825510 0.01126627
0.41762015 0.57785811 0.37824854
0.07795364 0.92194361 0.13548704
0.33156101 0.82668408 0.25161414
0.15076947 0.66701544 0.48660972
0.40309672 0.57696860 0.88586731
0.06740009 0.90858963 0.60708137
0.33488386 0.91952701 0.71252860
0.66052686 0.16689352 0.99352936
0.90611360 0.07658195 0.37943967
0.62818652 0.41411020 0.12200593
0.86436813 0.26926137 0.19805188
0.66172050 0.18168746 0.50316355
0.91330322 0.07711454 0.87587211
0.59468695 0.43032364 0.62490050
0.84667586 0.33398921 0.75146057
0.65380819 0.67196460 0.00772853
0.88825882 0.58232269 0.38851104
0.58180471 0.92803794 0.13107348
0.82872696 0.82740678 0.25560772
0.63903547 0.69689330 0.49337667
0.90512810 0.58070720 0.87945489
0.60790542 0.94325929 0.63480710
0.83383464 0.83364585 0.75013092
0.04457042 0.10403147 0.10402571
0.28985043 0.17697757 0.29112085
0.20462895 0.34524634 0.03121214
0.45980537 0.39711810 0.36413009
0.50717560 0.28339768 0.16351184
0.27685668 0.47626714 0.21097952
0.32255289 0.07588632 0.49980431
0.06954453 0.17543252 0.38374726
0.05626329 0.09903778 0.60637070
0.27935118 0.17088358 0.79728897
0.21058116 0.35255347 0.53566214
0.45396467 0.40456081 0.85170009
0.43895829 0.31760757 0.63820751
0.18894053 0.44744146 0.74502087
0.32111737 0.07561031 0.00424637
0.07431257 0.17371395 0.88458361
0.03868464 0.57590527 0.10409362
0.30711269 0.64054213 0.27809562
0.19312578 0.84571436 0.04690841
0.44572575 0.90339573 0.34220208
0.41207483 0.84020854 0.12904056
0.16079605 0.91285271 0.25653555
0.33206462 0.60653365 0.49818889
0.07304566 0.61488376 0.37137837
0.04715453 0.60103986 0.58738003
0.28860467 0.64546583 0.79368046
0.14568631 0.85257050 0.49224529
0.39853857 0.90977805 0.83567424
0.45638302 0.83675172 0.63227674
0.16870191 0.84202131 0.70830977
0.31497321 0.57184018 0.00553907
0.06405696 0.68044176 0.88920458
0.55132612 0.10900825 0.09580066
0.78753457 0.14548458 0.28543041
0.69878574 0.35047040 0.00783421
0.86322453 0.39921500 0.39461663
0.04377846 0.29605607 0.22411959
0.76891060 0.42736530 0.20723690
0.82144967 0.07915608 0.50008602
0.57046350 0.17780990 0.38297785
0.55544507 0.11679258 0.60166867
0.79678981 0.15751184 0.78545081
0.70690346 0.35970608 0.53032685
0.95685112 0.40547773 0.84540338
0.93916428 0.32439801 0.63376347
0.68912114 0.44267047 0.74297298
0.82446892 0.06939454 0.99498946
0.57173311 0.14800067 0.87435699
0.54955142 0.58390207 0.10063220
0.79064796 0.64812239 0.28387166
0.69961319 0.84854832 0.04380689
0.94585929 0.89781186 0.34882973
0.91188487 0.83170870 0.13428577
0.66268664 0.92360588 0.25461330
0.82385724 0.65877128 0.50323457
0.57954911 0.66081874 0.37253670
0.53467869 0.60471377 0.58839109
0.79042567 0.65444786 0.78445021
0.61047337 0.87773105 0.50702872
0.95979293 0.90287245 0.83490854
0.89541904 0.83650487 0.61986290
0.68050955 0.93839924 0.75646485
0.81631824 0.57249384 0.99854081
0.56103686 0.68151059 0.88977086
0.70864162 0.89530025 0.56954182
0.66253212 0.92937052 0.45213010
0.85112706 0.21766734 0.10212882
0.84112896 0.36238016 0.32531203
0.32324174 0.05783447 0.68543198
0.19038297 0.61188092 0.80736330
0.33108643 0.85687303 0.15062671
0.32123473 0.65664749 0.35236078
0.26951663 0.86117589 0.16178478
0.28236338 0.56055978 0.32431411
0.85000166 0.32218216 0.64854761
0.94467374 0.32730096 0.55805362
0.00098192 0.00129314 -0.00036835
0.00070459 0.00050757 0.00132883
-0.00012903 -0.00067066 0.00003955
0.00062867 0.00020470 -0.00038232
-0.00057074 0.00073492 0.00014946
0.00056473 0.00025915 0.00044574
-0.00009063 -0.00119789 -0.00110503
0.00123203 0.00059331 0.00114294
0.00022319 0.00057079 -0.00032908
-0.00032766 0.00018999 -0.00001908
-0.00028168 -0.00033608 -0.00029073
-0.00037703 0.00061926 -0.00033341
0.00037314 0.00092604 -0.00070337
-0.00169177 -0.00104534 -0.00054840
0.00017062 -0.00004401 0.00031819
0.00035984 -0.00001517 -0.00097849
-0.00091118 -0.00021598 0.00049693
0.00008583 -0.00017036 -0.00068517
-0.00038450 -0.00029447 0.00050980
-0.00051107 0.00068489 0.00025047
-0.00027143 -0.00180786 -0.00037163
-0.00035540 0.00157314 -0.00006026
-0.00049409 0.00040764 0.00055113
-0.00055349 -0.00082540 -0.00052417
0.00095487 0.00015209 0.00129966
-0.00095802 0.00059472 0.00148023
-0.00072490 -0.00037407 0.00080744
0.00034624 0.00065073 0.00001335
0.00125356 -0.00107918 -0.00000331
0.00078586 -0.00023807 -0.00004209
0.00029548 -0.00120144 -0.00056166
0.00059370 0.00000194 -0.00124677
0.00120324 0.00121740 -0.00125170
0.00146030 -0.00042898 0.00139723
0.00040231 -0.00115468 -0.00028019
0.00048448 0.00104749 0.00031180
-0.00009404 -0.00186285 0.00024375
-0.00060443 0.00160962 0.00039090
-0.00069075 0.00084302 -0.00161614
0.00009284 0.00139619 -0.00068369
0.00152983 0.00231491 0.00116555
-0.00180402 -0.00147444 -0.00043264
-0.00202118 0.00089079 0.00042752
-0.00043593 -0.00141033 -0.00040108
0.00188624 0.00091628 -0.00137854
0.00093222 0.00010279 0.00046108
-0.00165831 -0.00062142 -0.00006473
0.00073400 0.00069289 0.00014905
-0.00128174 0.00075997 0.00124206
-0.00011350 -0.00050536 0.00025157
0.00041117 -0.00086661 0.00041609
0.00099948 -0.00108366 -0.00139703
0.00007831 0.00028813 -0.00083163
0.00077761 -0.00064523 -0.00062544
0.00119459 0.00106784 0.00010514
-0.00012921 -0.00012585 -0.00040059
0.00182489 0.00038324 0.00014219
-0.00074101 0.00069946 0.00071283
-0.00054514 0.00092807 -0.00050207
-0.00069516 0.00014583 -0.00056413
-0.00012985 0.00102394 -0.00200953
0.00114350 -0.00073725 0.00095579
0.00000126 -0.00119768 0.00170280
-0.00065511 -0.00179217 -0.00014361
0.00120564 0.00221459 -0.00031198
0.00214805 -0.00144788 -0.00064142
-0.00202332 -0.00145842 0.00130151
-0.00025824 -0.00057632 0.00049967
-0.00121514 -0.00128917 -0.00141428
0.00045872 -0.00050407 0.00136854
0.00081936 0.00063640 0.00018724
0.00038529 0.00031363 -0.00118027
-0.00093006 -0.00147034 0.00024004
0.00031007 -0.00178755 0.00127500
-0.00046006 0.00025814 0.00092342
-0.00023190 0.00101046 -0.00017962
-0.00197615 -0.00113891 -0.00101188
0.00159656 -0.00005820 0.00006116
-0.00033656 0.00056566 0.00040491
0.00036701 -0.00094673 0.00017606
-0.00042766 0.00090687 0.00053034
-0.00160155 -0.00033298 0.00093928
-0.00090029 0.00047983 -0.00042794
0.00051394 -0.00167753 -0.00093181
0.00017113 0.00126738 0.00051454
0.00091063 -0.00053067 0.00070971
-0.00123487 0.00064936 -0.00116552
-0.00014070 0.00015620 -0.00048058
0.00096150 0.00168120 0.00001268
0.00167094 -0.00075572 -0.00003780
-0.00008099 0.00199334 0.00044097
-0.00103945 -0.00012296 0.00033937
-0.00197359 -0.00032300 -0.00031585
-0.00176277 -0.00014395 0.00000739
-0.00099089 -0.00114917 -0.00021506
0.00079194 0.00057553 0.00049620
0.00357508 -0.00536555 -0.00192608
0.00516706 0.00150230 0.00541947
-0.00952623 0.00031653 -0.00224592
0.00764401 -0.00230216 -0.00092594
0.00602007 0.00441287 -0.00208016
0.00214831 0.00293765 -0.00049689
-0.00106341 -0.00754116 0.00126728
-0.00064680 -0.00808334 -0.00107198
-0.00510562 0.00415234 -0.00343430
-0.00231646 -0.00010937 0.00806990
-0.00023034 0.00132521 -0.00061361
-0.00408604 0.00550962 -0.00354309
681.67390723
-21348.94890495
-9400.49376710
1494.69509361
25024.73643789
-24576.97287552
0.02966248
-238.78758441
31112.69201756
2748.62398679
2748.59432431
2748.61409930
-524.87811310
-524.90108846
-524.88577156
-758.87043439
-758.88560029
-758.87548969
-763.68584272
-763.70315056
-763.69161200
-763.75629701
-763.77365393
-763.76208265