vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 05
22:44:24
Mosby-Si-OH + DMA-H (pair with 87)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.77000000 0.75000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.34777671 0.56438046 0.51052986
0.48117154 0.57824556 0.50808487
0.41751720 0.54399635 0.59431068
0.41219450 0.59011257 0.42299637
0.55462040 0.68659618 0.62742852
0.57494869 0.59196111 0.65921871
0.26668911 0.66565212 0.62124405
0.19045538 0.67383933 0.60891347
0.55534187 0.35195401 0.33333764
0.56473099 0.31424083 0.49069826
0.29838689 0.39708233 0.56319206
0.32073397 0.41549653 0.40340666
0.29345191 0.46305697 0.48582684
0.54952913 0.38971437 0.42661883
0.52358685 0.68539188 0.53377937
0.29890491 0.66657694 0.53180319
0.53946318 0.49238607 0.47566386
0.41578842 0.58933903 0.65085136
0.42213922 0.47392547 0.61318749
0.40783814 0.65791770 0.39740957
0.41448772 0.53957222 0.37089687
0.51874401 0.71451975 0.67417311
0.59918963 0.72875449 0.62638677
0.59625184 0.59659228 0.72644308
0.61221738 0.56409874 0.61417283
0.53120108 0.54901349 0.66086975
0.27844264 0.60358542 0.65541480
0.28495621 0.72191669 0.66026696
0.16640142 0.67603897 0.67396089
0.17186886 0.61674351 0.57147910
0.17916039 0.73530576 0.57286305
0.60684889 0.33170748 0.32115096
0.54080549 0.40256206 0.28490745
0.52251025 0.29424789 0.32696642
0.56110614 0.33844304 0.55907369
0.61515071 0.28946579 0.47841913
0.52887378 0.26054686 0.48057691
0.29948829 0.43316760 0.62609712
0.34377270 0.35743409 0.55643527
0.25486858 0.35281481 0.56207940
0.36232545 0.37262529 0.42244384
0.33761910 0.46439969 0.35492968
0.28104412 0.37477364 0.37393975
0.58988235 0.43707102 0.43357548
0.56964756 0.51831278 0.42356220
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
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
Mosby-Si-OH + DMA-H (pair with 87)
F
normal
400.00000000
644.87300000
0.00001000
38
11
76
-1
-1
104.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000 -0.00050000
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
400.00000000
T
F
0.00100000
0.00000003
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
98
80
80
196
160
160
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
1.11000000 0.77000000 0.75000000 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
4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 12.01100000 14.00100000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000 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
60.00000000
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
200
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
45
5
ion
element
atomtype
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
O 4
O 4
O 4
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
10C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
3O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
28H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.34777671 0.56438046 0.51052986
0.48117154 0.57824556 0.50808487
0.41751720 0.54399635 0.59431068
0.41219450 0.59011257 0.42299637
0.55462040 0.68659618 0.62742852
0.57494869 0.59196111 0.65921871
0.26668911 0.66565212 0.62124405
0.19045538 0.67383933 0.60891347
0.55534187 0.35195401 0.33333764
0.56473099 0.31424083 0.49069826
0.29838689 0.39708233 0.56319206
0.32073397 0.41549653 0.40340666
0.29345191 0.46305697 0.48582684
0.54952913 0.38971437 0.42661883
0.52358685 0.68539188 0.53377937
0.29890491 0.66657694 0.53180319
0.53946318 0.49238607 0.47566386
0.41578842 0.58933903 0.65085136
0.42213922 0.47392547 0.61318749
0.40783814 0.65791770 0.39740957
0.41448772 0.53957222 0.37089687
0.51874401 0.71451975 0.67417311
0.59918963 0.72875449 0.62638677
0.59625184 0.59659228 0.72644308
0.61221738 0.56409874 0.61417283
0.53120108 0.54901349 0.66086975
0.27844264 0.60358542 0.65541480
0.28495621 0.72191669 0.66026696
0.16640142 0.67603897 0.67396089
0.17186886 0.61674351 0.57147910
0.17916039 0.73530576 0.57286305
0.60684889 0.33170748 0.32115096
0.54080549 0.40256206 0.28490745
0.52251025 0.29424789 0.32696642
0.56110614 0.33844304 0.55907369
0.61515071 0.28946579 0.47841913
0.52887378 0.26054686 0.48057691
0.29948829 0.43316760 0.62609712
0.34377270 0.35743409 0.55643527
0.25486858 0.35281481 0.56207940
0.36232545 0.37262529 0.42244384
0.33761910 0.46439969 0.35492968
0.28104412 0.37477364 0.37393975
0.58988235 0.43707102 0.43357548
0.56964756 0.51831278 0.42356220
9.31346960
7735.88783411
-10499.76669474
300.87335047
2770.73472513
-2749.26877771
-0.03384112
-739.97707668
3852.54503873
680.30802780
680.34186892
680.31930818
37.44432104
37.42661912
37.43842040
-232.26979670
-232.28139251
-232.27366197
-264.02026795
-264.03186376
-264.02413322
-265.08005194
-265.09164775
-265.08391721
-241.70779639
-241.71939220
-241.71166166
-238.23799111
-238.24958692
-238.24185638
-237.33337137
-237.34496718
-237.33723664
-237.10346936
-237.11506517
-237.10733463
-237.07572339
-237.08731920
-237.07958866
-237.04869293
-237.06028875
-237.05255821
-237.04186070
-237.05345651
-237.04572597
-237.04003346
-237.05162927
-237.04389873
-237.04690262
-237.05849843
-237.05076789
-237.05630258
-237.06789839
-237.06016785
-237.06543163
-237.07702744
-237.06929690
-237.07188468
-237.08348049
-237.07574995
-237.07547855
-237.08707436
-237.07934382
-237.07658201
-237.08817782
-237.08044728
-237.07730582
-237.08890163
-237.08117109
-237.07753413
-237.08912995
-237.08139940
-237.07771443
-237.08931024
-237.08157970
-237.07775976
-237.08935557
-237.08162503
-237.07779664
-237.08939245
-237.08166191
9.31346960
7735.88783411
-10980.34224656
324.60914589
7767.68581454
-7748.38056935
0.01159581
-1198.40788897
3852.54503873
-237.07780620
-237.08940202
-237.08167147
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.34777671 0.56438046 0.51052986
0.48117154 0.57824556 0.50808487
0.41751720 0.54399635 0.59431068
0.41219450 0.59011257 0.42299637
0.55462040 0.68659618 0.62742852
0.57494869 0.59196111 0.65921871
0.26668911 0.66565212 0.62124405
0.19045538 0.67383933 0.60891347
0.55534187 0.35195401 0.33333764
0.56473099 0.31424083 0.49069826
0.29838689 0.39708233 0.56319206
0.32073397 0.41549653 0.40340666
0.29345191 0.46305697 0.48582684
0.54952913 0.38971437 0.42661883
0.52358685 0.68539188 0.53377937
0.29890491 0.66657694 0.53180319
0.53946318 0.49238607 0.47566386
0.41578842 0.58933903 0.65085136
0.42213922 0.47392547 0.61318749
0.40783814 0.65791770 0.39740957
0.41448772 0.53957222 0.37089687
0.51874401 0.71451975 0.67417311
0.59918963 0.72875449 0.62638677
0.59625184 0.59659228 0.72644308
0.61221738 0.56409874 0.61417283
0.53120108 0.54901349 0.66086975
0.27844264 0.60358542 0.65541480
0.28495621 0.72191669 0.66026696
0.16640142 0.67603897 0.67396089
0.17186886 0.61674351 0.57147910
0.17916039 0.73530576 0.57286305
0.60684889 0.33170748 0.32115096
0.54080549 0.40256206 0.28490745
0.52251025 0.29424789 0.32696642
0.56110614 0.33844304 0.55907369
0.61515071 0.28946579 0.47841913
0.52887378 0.26054686 0.48057691
0.29948829 0.43316760 0.62609712
0.34377270 0.35743409 0.55643527
0.25486858 0.35281481 0.56207940
0.36232545 0.37262529 0.42244384
0.33761910 0.46439969 0.35492968
0.28104412 0.37477364 0.37393975
0.58988235 0.43707102 0.43357548
0.56964756 0.51831278 0.42356220
-1.89967728 0.87810262 -0.19116299
1.73403806 1.90694171 0.15862148
-0.23613737 -0.08495505 -0.01731903
0.03241084 0.45531716 -0.05095752
-0.41846129 -1.35572112 -1.48052504
0.09394083 1.18366988 -0.16000585
-0.71690492 0.08507704 -1.61655783
0.95876282 -0.03011565 0.04889009
0.12585093 0.02839270 1.05105891
-0.07257246 1.20833099 -1.04279213
-0.57081399 1.11203380 -1.21423050
-1.04212135 0.73833275 1.11200840
2.17281111 0.31495807 0.50328622
2.61866477 -8.71158965 -4.08263822
-0.50076292 -1.99733130 1.33657939
1.31138215 -2.61967370 0.68762431
-2.17159461 12.20256098 3.27434187
0.10629661 -0.07422107 0.54614971
-0.03146440 -0.16030149 0.44824334
-0.04971412 0.15576609 -0.45902388
0.17015596 0.12600905 -0.41593432
-0.42501927 0.29958977 0.12019918
0.02598883 0.28223539 -0.35542899
0.04459313 -0.03839945 0.16830377
0.17615245 -0.18714203 -0.08825074
-0.12463548 -0.34012089 0.18253788
0.13923151 -0.32547944 0.39281375
0.34604123 0.25463637 0.11001653
-0.26687368 0.01861243 0.35143676
-0.16884674 -0.17748131 -0.16779412
-0.10083107 0.13433451 -0.12186790
0.55945673 -0.37287367 -0.49366311
-0.11111733 0.25253490 -0.21182017
-0.20209659 -0.20113575 -0.12524489
-0.02503456 0.16348626 0.28819527
0.52509912 -0.47692094 0.14867474
-0.23200831 -0.19861137 -0.06602765
-0.07872027 0.07437741 0.35378488
0.37051265 -0.33865944 0.16668253
-0.14109935 -0.14702207 0.00869107
0.44227528 -0.31657454 -0.09105276
-0.06688710 0.08464821 -0.33159648
-0.13414727 -0.13604468 -0.08581076
0.20923532 -4.17056370 -0.91570992
-2.37535860 0.50099022 2.32727469
-3.91704920 -2.00517333 -0.54130041
-2.00517333 0.60344980 2.27471459
-0.54130041 2.27471460 -1.55173073
-237.07780620
-237.08940202
-237.08167147
9.31346960
7946.50444355
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326.06856418
7767.71352147
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0.01159581
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3852.54503873
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4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.34319444 0.56720459 0.50991505
0.48535427 0.58437862 0.50859502
0.41694761 0.54372312 0.59425498
0.41227268 0.59157695 0.42283248
0.55361102 0.68223594 0.62266689
0.57517529 0.59576800 0.65870410
0.26495984 0.66592574 0.61604491
0.19276804 0.67374247 0.60907071
0.55564544 0.35204533 0.33671803
0.56455594 0.31812704 0.48734446
0.29701001 0.40065883 0.55928688
0.31822024 0.41787114 0.40698308
0.29869302 0.46406993 0.48744550
0.55584570 0.36169636 0.41348834
0.52237894 0.67896811 0.53807805
0.30206814 0.65815161 0.53401471
0.53422501 0.53163167 0.48619472
0.41604482 0.58910032 0.65260787
0.42206332 0.47340991 0.61462912
0.40771822 0.65841867 0.39593327
0.41489816 0.53997749 0.36955915
0.51771881 0.71548328 0.67455969
0.59925232 0.72966221 0.62524365
0.59635940 0.59646878 0.72698437
0.61264228 0.56349686 0.61388900
0.53090044 0.54791960 0.66145682
0.27877848 0.60253862 0.65667816
0.28579091 0.72273565 0.66062079
0.16575769 0.67609883 0.67509117
0.17146158 0.61617270 0.57093944
0.17891717 0.73573780 0.57247110
0.60819837 0.33050825 0.31956325
0.54053746 0.40337426 0.28422620
0.52202277 0.29360100 0.32656361
0.56104575 0.33896884 0.56000058
0.61641732 0.28793193 0.47889729
0.52831415 0.25990809 0.48036455
0.29929841 0.43340681 0.62723495
0.34466643 0.35634490 0.55697135
0.25452823 0.35234196 0.56210735
0.36339228 0.37160713 0.42215100
0.33745776 0.46467193 0.35386321
0.28072054 0.37433610 0.37366377
0.59038705 0.42365775 0.43063039
0.56391788 0.51992405 0.43104713
2.76064799 -1.60166004 -0.22981937
-21.56867103 14.87753172 6.71452164
-0.05775974 0.69986404 -0.16312944
-0.18429715 0.20471501 0.23905714
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