vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2023 09 02
18:43:06
(Si16O32H6)2 VASP MD nPT 2000fs, step 2fs, 573K, create FF on-the-fly
0
Normal
Normal (blocked Davidson)
F
1
2
1
180
2
0
0.00001000
-0.02000000
1000
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
9.73971109 0.18435286 0.19797725
0.00000000 9.88288212 0.34364839
0.00000000 0.00000000 13.98324381
1345.97694139
0.10267245 0.00000000 0.00000000
-0.00191523 0.10118506 0.00000000
-0.00140659 -0.00248670 0.07151416
0.12208643 0.19539557 0.02604227
0.39061411 0.09047321 0.40535014
0.02253146 0.44706595 0.09938601
0.34214498 0.37206459 0.29269726
0.13097863 0.10944050 0.49992874
0.36446515 0.10895363 0.89965666
0.15291844 0.36727468 0.60933144
0.36059147 0.37327309 0.77633149
0.13720084 0.66415297 0.00106630
0.38737351 0.65124599 0.35118571
0.05944254 0.92205344 0.11769756
0.31219544 0.00181549 0.20839722
0.14532044 0.63028860 0.49101411
0.38954323 0.62810385 0.87626947
0.07777075 0.87506153 0.62980778
0.33828079 0.98175006 0.72377634
0.63237413 0.12796816 0.99199487
0.88959845 0.10834352 0.36926628
0.55287818 0.36970649 0.11897992
0.84762166 0.29848680 0.17922519
0.64595517 0.18213419 0.51827438
0.90467033 0.18398341 0.87348677
0.59744824 0.44752798 0.62421380
0.87499167 0.43135974 0.74843285
0.60623377 0.63640297 0.02419476
0.86775733 0.59542233 0.39693326
0.60748937 0.90498952 0.13722476
0.83130419 0.85079174 0.27443121
0.61417813 0.69535541 0.49164251
0.86703144 0.61858162 0.91509739
0.64931339 0.94486799 0.67738161
0.89090294 0.90455353 0.80588589
0.04964602 0.08160438 0.09077199
0.33517898 0.23401898 0.35953225
0.13730874 0.32252668 0.09516858
0.38259806 0.48189468 0.37222908
0.44028749 0.34441425 0.20029817
0.16871226 0.41443449 0.25048831
0.27973263 0.02579844 0.48944026
0.04887370 0.12052227 0.40145029
0.04369877 0.02107107 0.57881545
0.39656230 0.23391412 0.83006169
0.20593253 0.23244628 0.55491945
0.35007172 0.46913341 0.86748211
0.48552432 0.41012175 0.70812113
0.21891940 0.35606957 0.71267106
0.27915566 0.14996930 0.99481145
0.02092307 0.26192949 0.93244162
0.11611543 0.58554553 0.10535518
0.37023504 0.72216426 0.24512645
0.07099678 0.81758836 0.03227968
0.40015751 0.98575828 0.31134691
0.44586111 0.94821951 0.14789047
0.17757068 0.91863125 0.20245724
0.25946263 0.70304874 0.41554111
0.02229091 0.56798874 0.43381993
0.19571962 0.51332261 0.56578918
0.36828964 0.70056015 0.77756917
0.08604158 0.75526382 0.55785889
0.30022066 0.99291081 0.83950596
0.49070657 0.92129546 0.69949262
0.21391669 0.88464693 0.69167834
0.29137223 0.69085246 0.96285136
0.03912825 0.60828890 0.92369252
0.68310275 0.02830186 0.07466654
0.86901972 0.19018954 0.26485601
0.55459640 0.26431830 0.03709292
0.80563366 0.43958423 0.39099934
0.94326695 0.42003532 0.20933856
0.69115320 0.35585451 0.18692266
0.78999564 0.16973292 0.44897929
0.53419882 0.10802852 0.44586594
0.64669698 0.08695506 0.61850297
0.88196272 0.26715539 0.77258400
0.62007862 0.33314875 0.54238388
0.80988030 0.50527950 0.84546855
0.98227431 0.36023148 0.60138385
0.75040945 0.47406606 0.66502337
0.75092821 0.18015874 0.92668254
0.51543121 0.04314424 0.93619173
0.50973271 0.51638461 0.07410254
0.87059250 0.68920947 0.29831969
0.61026117 0.77501041 0.07463999
0.87015588 0.94504802 0.36675671
0.90733829 0.89916422 0.18025909
0.67210448 0.87330916 0.23914081
0.77878065 0.67539498 0.47408499
0.54130439 0.66558435 0.39259375
0.54861883 0.59710078 0.58019320
0.85519766 0.77423373 0.87314716
0.58296278 0.85648058 0.51195719
0.95598161 0.02380779 0.86196833
0.95501497 0.84702969 0.70668681
0.73582248 0.98049152 0.77142565
0.76711774 0.58672120 0.01343301
0.53851223 0.66671065 0.91811730
0.72702856 0.81690182 0.65323288
0.56669350 0.89154683 0.43965406
0.86863023 0.24468111 0.08683914
0.72366242 0.45042265 0.33817820
0.32967607 0.10332664 0.67862529
0.30903320 0.72977904 0.71807694
0.34773038 0.69046318 0.18720513
0.27588205 0.14865875 0.19237777
0.99848156 0.50001396 0.72707717
0.93067985 0.36438620 0.54593078
0.93012703 0.45065213 0.02114771
0.17479281 0.44881052 0.17878951
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
(Si16O32H6)2 VASP MD nPT 2000fs, step 2f
F
normal
400.00000000
605.39200000
0.00001000
38
11
330
-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
48
48
70
96
96
140
F
1000
0
3
3
0.00000000
-0.02000000
0
2.00000000
-3.00000000
1.00000000
573.00000000
573.00000000
1
1000
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
15
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
7.47764967
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
9.73971109 0.18435286 0.19797725
0.00000000 9.88288212 0.34364839
0.00000000 0.00000000 13.98324381
1345.97694139
0.10267245 0.00000000 0.00000000
-0.00191523 0.10118506 0.00000000
-0.00140659 -0.00248670 0.07151416
0.12208643 0.19539557 0.02604227
0.39061411 0.09047321 0.40535014
0.02253146 0.44706595 0.09938601
0.34214498 0.37206459 0.29269726
0.13097863 0.10944050 0.49992874
0.36446515 0.10895363 0.89965666
0.15291844 0.36727468 0.60933144
0.36059147 0.37327309 0.77633149
0.13720084 0.66415297 0.00106630
0.38737351 0.65124599 0.35118571
0.05944254 0.92205344 0.11769756
0.31219544 0.00181549 0.20839722
0.14532044 0.63028860 0.49101411
0.38954323 0.62810385 0.87626947
0.07777075 0.87506153 0.62980778
0.33828079 0.98175006 0.72377634
0.63237413 0.12796816 0.99199487
0.88959845 0.10834352 0.36926628
0.55287818 0.36970649 0.11897992
0.84762166 0.29848680 0.17922519
0.64595517 0.18213419 0.51827438
0.90467033 0.18398341 0.87348677
0.59744824 0.44752798 0.62421380
0.87499167 0.43135974 0.74843285
0.60623377 0.63640297 0.02419476
0.86775733 0.59542233 0.39693326
0.60748937 0.90498952 0.13722476
0.83130419 0.85079174 0.27443121
0.61417813 0.69535541 0.49164251
0.86703144 0.61858162 0.91509739
0.64931339 0.94486799 0.67738161
0.89090294 0.90455353 0.80588589
0.04964602 0.08160438 0.09077199
0.33517898 0.23401898 0.35953225
0.13730874 0.32252668 0.09516858
0.38259806 0.48189468 0.37222908
0.44028749 0.34441425 0.20029817
0.16871226 0.41443449 0.25048831
0.27973263 0.02579844 0.48944026
0.04887370 0.12052227 0.40145029
0.04369877 0.02107107 0.57881545
0.39656230 0.23391412 0.83006169
0.20593253 0.23244628 0.55491945
0.35007172 0.46913341 0.86748211
0.48552432 0.41012175 0.70812113
0.21891940 0.35606957 0.71267106
0.27915566 0.14996930 0.99481145
0.02092307 0.26192949 0.93244162
0.11611543 0.58554553 0.10535518
0.37023504 0.72216426 0.24512645
0.07099678 0.81758836 0.03227968
0.40015751 0.98575828 0.31134691
0.44586111 0.94821951 0.14789047
0.17757068 0.91863125 0.20245724
0.25946263 0.70304874 0.41554111
0.02229091 0.56798874 0.43381993
0.19571962 0.51332261 0.56578918
0.36828964 0.70056015 0.77756917
0.08604158 0.75526382 0.55785889
0.30022066 0.99291081 0.83950596
0.49070657 0.92129546 0.69949262
0.21391669 0.88464693 0.69167834
0.29137223 0.69085246 0.96285136
0.03912825 0.60828890 0.92369252
0.68310275 0.02830186 0.07466654
0.86901972 0.19018954 0.26485601
0.55459640 0.26431830 0.03709292
0.80563366 0.43958423 0.39099934
0.94326695 0.42003532 0.20933856
0.69115320 0.35585451 0.18692266
0.78999564 0.16973292 0.44897929
0.53419882 0.10802852 0.44586594
0.64669698 0.08695506 0.61850297
0.88196272 0.26715539 0.77258400
0.62007862 0.33314875 0.54238388
0.80988030 0.50527950 0.84546855
0.98227431 0.36023148 0.60138385
0.75040945 0.47406606 0.66502337
0.75092821 0.18015874 0.92668254
0.51543121 0.04314424 0.93619173
0.50973271 0.51638461 0.07410254
0.87059250 0.68920947 0.29831969
0.61026117 0.77501041 0.07463999
0.87015588 0.94504802 0.36675671
0.90733829 0.89916422 0.18025909
0.67210448 0.87330916 0.23914081
0.77878065 0.67539498 0.47408499
0.54130439 0.66558435 0.39259375
0.54861883 0.59710078 0.58019320
0.85519766 0.77423373 0.87314716
0.58296278 0.85648058 0.51195719
0.95598161 0.02380779 0.86196833
0.95501497 0.84702969 0.70668681
0.73582248 0.98049152 0.77142565
0.76711774 0.58672120 0.01343301
0.53851223 0.66671065 0.91811730
0.72702856 0.81690182 0.65323288
0.56669350 0.89154683 0.43965406
0.86863023 0.24468111 0.08683914
0.72366242 0.45042265 0.33817820
0.32967607 0.10332664 0.67862529
0.30903320 0.72977904 0.71807694
0.34773038 0.69046318 0.18720513
0.27588205 0.14865875 0.19237777
0.99848156 0.50001396 0.72707717
0.93067985 0.36438620 0.54593078
0.93012703 0.45065213 0.02114771
0.17479281 0.44881052 0.17878951
-0.00102213 0.00035713 -0.00026767
0.00015119 0.00040839 0.00083801
0.00077542 -0.00076755 -0.00073301
0.00057108 0.00064965 0.00009116
0.00011589 0.00019584 -0.00023208
0.00182252 0.00060198 -0.00006777
0.00049630 0.00105576 -0.00001559
-0.00008252 -0.00098005 -0.00099336
0.00148524 -0.00070307 0.00044272
-0.00041562 -0.00004081 0.00054076
0.00044086 0.00018617 -0.00052896
0.00107488 -0.00136576 -0.00067948
0.00076427 0.00183776 -0.00015265
-0.00028355 0.00007998 -0.00041938
0.00079000 -0.00054081 -0.00004506
0.00051122 0.00004094 -0.00010508
-0.00073616 0.00034907 -0.00028240
0.00000291 -0.00071671 0.00075802
-0.00003200 0.00016853 -0.00013002
0.00020764 -0.00227552 -0.00088552
-0.00047465 -0.00129366 0.00083121
-0.00014116 0.00002347 0.00077150
-0.00116349 -0.00008839 0.00052584
-0.00026274 0.00109319 -0.00010978
-0.00172371 0.00201065 0.00007658
-0.00066150 -0.00056077 -0.00021903
0.00103765 -0.00038572 -0.00053442
0.00060687 0.00057303 -0.00064933
-0.00010976 -0.00037689 -0.00077148
0.00002132 0.00179839 -0.00037614
-0.00023333 -0.00132442 0.00010318
-0.00097260 0.00005425 0.00004095
-0.00020451 -0.00015706 -0.00038055
0.00057750 -0.00127281 0.00021055
-0.00002075 0.00021146 -0.00050401
0.00019610 0.00004276 -0.00026395
-0.00148422 0.00077457 0.00091405
-0.00010484 0.00044471 0.00029631
-0.00052787 0.00033392 0.00035103
0.00053933 0.00069373 -0.00145249
0.00105346 -0.00071297 -0.00079614
0.00066940 -0.00201992 0.00061836
-0.00046144 0.00084976 0.00055656
-0.00068472 0.00072044 -0.00118662
-0.00113559 0.00162868 0.00065558
0.00182312 -0.00181203 0.00027163
-0.00000956 0.00129803 0.00164395
0.00318412 0.00022621 -0.00202288
-0.00034237 0.00107825 0.00089225
0.00126068 -0.00009979 -0.00009768
-0.00009469 -0.00010888 0.00039790
-0.00065326 -0.00183068 0.00016359
-0.00025067 0.00097144 -0.00107622
-0.00053233 0.00133853 0.00093193
-0.00074782 0.00064832 0.00051137
0.00027627 0.00073748 0.00044350
-0.00002318 -0.00273407 -0.00075031
0.00030971 0.00211554 -0.00001469
0.00100798 -0.00001969 -0.00079002
-0.00091251 -0.00147873 0.00013796
-0.00173624 -0.00009495 0.00059491
0.00035015 -0.00006848 -0.00061472
-0.00290194 0.00029519 -0.00013046
0.00085401 0.00096119 0.00062260
0.00153767 0.00087423 -0.00045656
0.00009938 0.00183377 0.00070498
-0.00123156 0.00112211 -0.00000221
0.00020640 -0.00153590 0.00132252
0.00041065 0.00104324 0.00070063
-0.00092281 0.00069432 -0.00059258
0.00084667 -0.00233263 0.00063849
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