vasp
6.3.2
27Jun22 (build Jan 12 2023 12:08:26) complex parallel
Lin64
2023 06 28
21:05:32
VASP nVE 2000fs 2fs 298K 1500K * Si23C20O29H40
0
Normal
Normal (blocked Davidson)
F
1
2
1
360
2
0
0.00001000
-0.02000000
1000
2
0
1
400.00000000
2.00000000
298.00000000
1500.00000000
-1.00000000
1.11000000 0.73000000 0.77000000 0.32000000
F
1
0.20000000
-1
F
F
F
1
T
0
11.45000000 0.00000000 0.00000000
0.00000000 11.45000000 0.00000000
0.00000000 0.00000000 11.45000000
1501.12362500
0.08733624 0.00000000 0.00000000
0.00000000 0.08733624 0.00000000
0.00000000 0.00000000 0.08733624
0.01243072 0.04811446 0.01216844
0.31285712 0.26582853 0.16430023
0.00047001 0.00009853 0.33258086
0.24981135 0.24983956 0.49998942
0.24802931 0.29328930 0.84133765
0.99995445 0.49997757 0.00005392
0.25031984 0.75000303 0.16693375
0.95042284 0.56138998 0.33060781
0.24984374 0.75000144 0.49996208
0.98523674 0.44539943 0.71090337
0.20573707 0.75063879 0.89358289
0.47502972 0.95801435 0.95128622
0.77443539 0.26716146 0.16494473
0.44240952 0.98419370 0.38462464
0.74993563 0.24994581 0.49990878
0.50018555 0.00004270 0.66658391
0.74985838 0.25034418 0.83289268
0.49984201 0.50000416 0.00021624
0.75016184 0.74994861 0.16651427
0.49998206 0.49998264 0.33327041
0.80148565 0.72657362 0.41397445
0.55048550 0.47995695 0.66804017
0.81993282 0.70796884 0.82240572
0.15309708 0.15382480 0.00011653
0.34699233 0.34723174 0.99963185
0.40277562 0.09825946 0.50251653
0.34410721 0.35340818 0.33551745
0.09311126 0.39568400 0.83749658
0.35292392 0.34297212 0.66844306
0.15271993 0.64817828 0.00313323
0.40329671 0.59668788 0.16666461
0.15331793 0.65328552 0.33331903
0.40151009 0.59505450 0.49848351
0.09685552 0.90333928 0.50011511
0.34589596 0.84555553 0.33299748
0.09953697 0.83816547 0.82444281
0.34659978 0.84740826 0.66496094
0.63201302 0.15332226 0.99979135
0.90077622 0.09612182 0.16741956
0.59644071 0.40508629 0.16649446
0.84674488 0.34692133 0.99984723
0.90324176 0.09840973 0.50032411
0.59671596 0.40268875 0.49959272
0.84676324 0.34680329 0.33347580
0.65328451 0.15332738 0.66665335
0.59682684 0.40243321 0.83379910
0.84559810 0.34590274 0.66636875
0.90287579 0.59701813 0.16522224
0.60049265 0.89728029 0.17639340
0.65292469 0.65065078 0.33232166
0.90347088 0.59624844 0.50034489
0.84723275 0.85029664 0.67286415
0.00054319 0.01589530 0.82528987
0.60128618 0.87338163 0.00505229
0.42092047 0.61748905 0.67953777
0.36583989 0.08922745 0.99065988
0.17338191 0.60461269 0.81134506
0.19133205 0.12309926 0.81318671
0.14601670 0.42889538 0.64459364
0.13811785 0.14950573 0.17664935
0.10595590 0.87846772 0.00898737
0.10130729 0.37083768 0.32395221
0.66843342 0.61827242 0.84742124
0.42855574 0.14501986 0.31419102
0.38869513 0.85559537 0.83373743
0.80123732 0.88567669 0.84778723
0.63088898 0.15605496 0.17513262
0.83840934 0.89701226 0.49516683
0.62912430 0.89183313 0.33592579
0.85234370 0.11480676 0.99003768
0.60114117 0.66941435 0.52648194
0.91079214 0.64125923 0.67475408
0.07878665 0.96814460 0.84785553
0.00424689 0.10954853 0.81239329
0.91877256 0.97023347 0.81552275
0.57701301 0.95087007 0.05404372
0.53534192 0.80920078 0.98188851
0.69124369 0.86014794 0.97928016
0.50948597 0.64616364 0.69765483
0.40110553 0.52494635 0.67451915
0.32822446 0.00486316 0.96891971
0.26149852 0.63910106 0.80500377
0.15785124 0.51243761 0.79838099
0.12626878 0.18559550 0.84265513
0.16507632 0.03615966 0.78740517
0.09049928 0.35492716 0.66558283
0.23837838 0.41582522 0.63000666
0.16122109 0.24123058 0.17245881
0.04734496 0.12396687 0.18433863
0.01955364 0.90487528 0.98074373
0.12000039 0.79112666 0.04244177
0.19522990 0.38183979 0.31976201
0.66629453 0.71091266 0.82770734
0.75082742 0.57588715 0.86780118
0.58830621 0.56801512 0.84677689
0.41908134 0.23858786 0.30553607
0.35219054 0.09087898 0.32931118
0.51438248 0.10536332 0.30774532
0.40199611 0.94912109 0.82788431
0.30400044 0.81894657 0.81467191
0.88357695 0.84303297 0.82742433
0.72118058 0.83536366 0.85014725
0.71799187 0.11998628 0.16508197
0.55591595 0.09840244 0.17809955
0.92017231 0.94303137 0.48233967
0.75715763 0.93585424 0.46608575
0.83794857 0.81212301 0.53704758
0.69772919 0.95591486 0.34824832
0.85840511 0.02012951 0.99253601
0.93088320 0.16732470 0.98294581
0.62504847 0.57988388 0.50652147
0.99508531 0.67676593 0.69989944
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
109
110
111
112
3 3 3
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.33333333 0.33333333 0.00000000
0.00000000 0.33333333 0.33333333
0.33333333 0.00000000 0.33333333
-0.33333333 0.33333333 0.00000000
-0.33333333 0.00000000 0.33333333
0.00000000 -0.33333333 0.33333333
0.33333333 0.33333333 0.33333333
-0.33333333 0.33333333 0.33333333
-0.33333333 -0.33333333 0.33333333
0.33333333 -0.33333333 0.33333333
0.03703704
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
VASP nVE 2000fs 2fs 298K 1500K * Si23C20
F
normal
400.00000000
644.87300000
0.00001000
38
11
280
-1
-1
386.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 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 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
360
-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
56
56
56
112
112
112
F
1000
0
0
2
0.00000000
-0.02000000
0
2.00000000
-1.00000000
1.00000000
298.00000000
1500.00000000
1
1000
256
10.00000000
0
0.00001000
0
1.11000000 0.73000000 0.77000000 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
40
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 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
-0.84910000
0.12340000
1.00000000
0.00000000
0
8.04173371
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
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
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
112
4
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
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
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
23Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
29O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
20C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
40H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
11.45000000 0.00000000 0.00000000
0.00000000 11.45000000 0.00000000
0.00000000 0.00000000 11.45000000
1501.12362500
0.08733624 0.00000000 0.00000000
0.00000000 0.08733624 0.00000000
0.00000000 0.00000000 0.08733624
0.01243072 0.04811446 0.01216844
0.31285712 0.26582853 0.16430023
0.00047001 0.00009853 0.33258086
0.24981135 0.24983956 0.49998942
0.24802931 0.29328930 0.84133765
0.99995445 0.49997757 0.00005392
0.25031984 0.75000303 0.16693375
0.95042284 0.56138998 0.33060781
0.24984374 0.75000144 0.49996208
0.98523674 0.44539943 0.71090337
0.20573707 0.75063879 0.89358289
0.47502972 0.95801435 0.95128622
0.77443539 0.26716146 0.16494473
0.44240952 0.98419370 0.38462464
0.74993563 0.24994581 0.49990878
0.50018555 0.00004270 0.66658391
0.74985838 0.25034418 0.83289268
0.49984201 0.50000416 0.00021624
0.75016184 0.74994861 0.16651427
0.49998206 0.49998264 0.33327041
0.80148565 0.72657362 0.41397445
0.55048550 0.47995695 0.66804017
0.81993282 0.70796884 0.82240572
0.15309708 0.15382480 0.00011653
0.34699233 0.34723174 0.99963185
0.40277562 0.09825946 0.50251653
0.34410721 0.35340818 0.33551745
0.09311126 0.39568400 0.83749658
0.35292392 0.34297212 0.66844306
0.15271993 0.64817828 0.00313323
0.40329671 0.59668788 0.16666461
0.15331793 0.65328552 0.33331903
0.40151009 0.59505450 0.49848351
0.09685552 0.90333928 0.50011511
0.34589596 0.84555553 0.33299748
0.09953697 0.83816547 0.82444281
0.34659978 0.84740826 0.66496094
0.63201302 0.15332226 0.99979135
0.90077622 0.09612182 0.16741956
0.59644071 0.40508629 0.16649446
0.84674488 0.34692133 0.99984723
0.90324176 0.09840973 0.50032411
0.59671596 0.40268875 0.49959272
0.84676324 0.34680329 0.33347580
0.65328451 0.15332738 0.66665335
0.59682684 0.40243321 0.83379910
0.84559810 0.34590274 0.66636875
0.90287579 0.59701813 0.16522224
0.60049265 0.89728029 0.17639340
0.65292469 0.65065078 0.33232166
0.90347088 0.59624844 0.50034489
0.84723275 0.85029664 0.67286415
0.00054319 0.01589530 0.82528987
0.60128618 0.87338163 0.00505229
0.42092047 0.61748905 0.67953777
0.36583989 0.08922745 0.99065988
0.17338191 0.60461269 0.81134506
0.19133205 0.12309926 0.81318671
0.14601670 0.42889538 0.64459364
0.13811785 0.14950573 0.17664935
0.10595590 0.87846772 0.00898737
0.10130729 0.37083768 0.32395221
0.66843342 0.61827242 0.84742124
0.42855574 0.14501986 0.31419102
0.38869513 0.85559537 0.83373743
0.80123732 0.88567669 0.84778723
0.63088898 0.15605496 0.17513262
0.83840934 0.89701226 0.49516683
0.62912430 0.89183313 0.33592579
0.85234370 0.11480676 0.99003768
0.60114117 0.66941435 0.52648194
0.91079214 0.64125923 0.67475408
0.07878665 0.96814460 0.84785553
0.00424689 0.10954853 0.81239329
0.91877256 0.97023347 0.81552275
0.57701301 0.95087007 0.05404372
0.53534192 0.80920078 0.98188851
0.69124369 0.86014794 0.97928016
0.50948597 0.64616364 0.69765483
0.40110553 0.52494635 0.67451915
0.32822446 0.00486316 0.96891971
0.26149852 0.63910106 0.80500377
0.15785124 0.51243761 0.79838099
0.12626878 0.18559550 0.84265513
0.16507632 0.03615966 0.78740517
0.09049928 0.35492716 0.66558283
0.23837838 0.41582522 0.63000666
0.16122109 0.24123058 0.17245881
0.04734496 0.12396687 0.18433863
0.01955364 0.90487528 0.98074373
0.12000039 0.79112666 0.04244177
0.19522990 0.38183979 0.31976201
0.66629453 0.71091266 0.82770734
0.75082742 0.57588715 0.86780118
0.58830621 0.56801512 0.84677689
0.41908134 0.23858786 0.30553607
0.35219054 0.09087898 0.32931118
0.51438248 0.10536332 0.30774532
0.40199611 0.94912109 0.82788431
0.30400044 0.81894657 0.81467191
0.88357695 0.84303297 0.82742433
0.72118058 0.83536366 0.85014725
0.71799187 0.11998628 0.16508197
0.55591595 0.09840244 0.17809955
0.92017231 0.94303137 0.48233967
0.75715763 0.93585424 0.46608575
0.83794857 0.81212301 0.53704758
0.69772919 0.95591486 0.34824832
0.85840511 0.02012951 0.99253601
0.93088320 0.16732470 0.98294581
0.62504847 0.57988388 0.50652147
0.99508531 0.67676593 0.69989944
-0.00002114 -0.00021911 0.00005065
-0.00093387 0.00051356 -0.00016338
0.00025631 -0.00011924 0.00023436
0.00020194 -0.00086622 -0.00024324
0.00090128 0.00008536 0.00076446
-0.00016891 -0.00109341 -0.00009319
0.00004878 -0.00022276 0.00044197
0.00008139 0.00022262 -0.00056604
-0.00017087 -0.00030520 0.00021224
0.00008039 0.00021546 0.00025045
0.00013352 0.00004756 -0.00007885
-0.00057546 0.00029313 0.00002217
-0.00078812 -0.00003877 -0.00058728
0.00082721 -0.00100740 -0.00017171
0.00034381 0.00064810 -0.00032690
0.00059451 0.00039399 -0.00109080
0.00064867 -0.00018868 -0.00071914
-0.00020520 0.00038978 -0.00040039
-0.00001595 0.00011626 0.00012865
-0.00057589 -0.00048672 0.00073255
-0.00003611 -0.00038433 0.00009209
0.00043934 0.00023787 -0.00042979
-0.00041119 -0.00084996 -0.00022593
-0.00086050 0.00068163 -0.00028288
-0.00037950 -0.00014300 0.00015362
-0.00065329 -0.00038068 0.00025842
0.00029699 0.00072949 0.00010440
-0.00013611 -0.00037609 0.00021388
-0.00020235 -0.00024693 0.00067545
0.00083677 0.00070464 0.00049340
-0.00200916 -0.00032899 -0.00022598
-0.00027586 0.00066335 0.00012035
0.00067154 -0.00007552 0.00103322
-0.00021432 0.00017220 -0.00054045
0.00118788 -0.00088165 -0.00053267
0.00050418 -0.00036680 0.00056415
0.00027942 -0.00000953 -0.00043624
-0.00003344 -0.00007873 0.00060184
0.00007478 0.00036700 0.00004187
-0.00053433 -0.00020617 -0.00058026
0.00009089 0.00058372 -0.00014683
0.00032035 0.00021143 -0.00019054
-0.00014443 -0.00050116 0.00098873
0.00007160 0.00080686 0.00112938
0.00067279 0.00098068 0.00110783
0.00066809 -0.00012091 0.00101378
-0.00081744 -0.00110695 0.00014006
-0.00071269 -0.00102310 0.00058945
0.00080426 0.00114772 0.00083240
-0.00046587 -0.00040177 -0.00029645
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