vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 23
00:24:56
(CH3)3-Si- O-ZrO2 surface, + DMA+H (test-2)
0
Normal
Normal (blocked Davidson)
F
1
2
1
20
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.45000000 0.73000000 1.11000000 0.75000000 0.77000000 0.32000000
Auto
1
0.20000000
1
F
F
1
23.46002000 0.00000000 0.00000000
0.00000000 10.57808000 0.00000000
0.00000000 1.64321125 10.11785387
2510.86653197
0.04262571 0.00000000 0.00000000
0.00000000 0.09453511 -0.01535317
0.00000000 0.00000000 0.09883519
0.17060758 0.11347421 0.35791921
0.58482124 0.42347494 0.14439279
0.38693557 0.12234678 0.36221944
0.36463081 0.41325079 0.13953987
0.27484513 0.16501341 0.14461270
0.47744253 0.37155164 0.35507917
0.50437184 0.16347462 0.13900318
0.24871473 0.37139282 0.36073489
0.17064376 0.11359686 0.85716487
0.58094930 0.42216815 0.64351434
0.38637942 0.12161629 0.86303736
0.36539761 0.41380881 0.63927871
0.27518309 0.16524842 0.64428217
0.47756184 0.36877166 0.86126188
0.50219335 0.16379374 0.64156558
0.24872174 0.37154398 0.86013675
0.17051992 0.61298214 0.35827186
0.58066950 0.91775148 0.14512221
0.38622986 0.62117207 0.36369202
0.36448277 0.91408068 0.14002100
0.27482990 0.66497548 0.14463179
0.47606822 0.87059219 0.35749729
0.50200218 0.66054222 0.14339904
0.24837994 0.87133049 0.36048090
0.17053549 0.61324586 0.85774171
0.58009673 0.92141430 0.64543823
0.38636098 0.62086518 0.86297838
0.36453390 0.91429634 0.63894103
0.27496361 0.66504843 0.64483382
0.47565454 0.86954849 0.85876997
0.50211984 0.66307530 0.64216605
0.24852297 0.87154083 0.86040461
0.22267355 0.18019664 0.47586138
0.53253124 0.34554528 0.02216284
0.45560230 0.18401258 0.46494964
0.29560847 0.35164246 0.03659485
0.33977404 0.10148168 0.03647727
0.41145623 0.43461483 0.46602030
0.57664477 0.09204356 0.05244277
0.17388406 0.43557298 0.44645864
0.32111881 0.25904483 0.28016213
0.42896112 0.27657864 0.22198106
0.54388041 0.26795107 0.26672082
0.20516892 0.26810248 0.23349485
0.21330197 0.03063644 0.22776293
0.53937725 0.50594629 0.27875818
0.43353964 0.02746492 0.22316157
0.31786390 0.50760493 0.27959794
0.22255180 0.18020357 0.97559327
0.52828230 0.35466799 0.52699679
0.45518147 0.18222051 0.96551461
0.29573693 0.35226723 0.53689586
0.34008885 0.10169211 0.53609079
0.41180456 0.43418109 0.96701624
0.57620448 0.09780800 0.55558127
0.17397796 0.43587936 0.94603828
0.32160730 0.25910038 0.77977085
0.42998910 0.27626717 0.72342480
0.54643161 0.26628527 0.76709705
0.20537923 0.26826014 0.73304420
0.21345437 0.03083360 0.72734884
0.53818786 0.50370234 0.77419256
0.43294765 0.02758565 0.72317770
0.31783721 0.50731122 0.77932639
0.22248275 0.68018850 0.47615492
0.52723981 0.85303289 0.02851813
0.45500165 0.68403148 0.46608655
0.29533443 0.85196193 0.03708890
0.33937923 0.60033216 0.03613960
0.41123745 0.93511475 0.46623488
0.57167387 0.60048554 0.05038971
0.17358221 0.93605501 0.44617208
0.32071137 0.75888151 0.28057061
0.42835613 0.77649847 0.22417231
0.54479701 0.76558203 0.27074744
0.20481205 0.76783818 0.23370318
0.21338658 0.53058386 0.22805470
0.53883494 0.00341925 0.27467846
0.43315052 0.52727927 0.22303539
0.31775905 0.00781491 0.27949101
0.22223042 0.68047131 0.97610082
0.52811745 0.85446355 0.52720949
0.45390187 0.68405291 0.96595705
0.29536088 0.85217981 0.53682167
0.34010198 0.60144379 0.53706252
0.41066277 0.93449002 0.96630138
0.57643629 0.60001579 0.55616933
0.17360277 0.93621837 0.94550939
0.32116878 0.75911171 0.78017521
0.42909372 0.77639600 0.72236712
0.54504657 0.76658607 0.76969490
0.20514481 0.76795099 0.73353496
0.21341410 0.53076903 0.72763265
0.53739061 0.00403172 0.77532648
0.43348966 0.52754205 0.72384768
0.31772025 0.00774145 0.77922235
0.67035233 0.39402484 0.16068445
0.85658080 0.45905780 0.52371074
0.82864745 0.30457637 0.55412916
0.82156933 0.55808720 0.63862232
0.93652171 0.46544413 0.55087180
0.84081705 0.53150974 0.34757205
0.82929719 0.22021372 0.45542608
0.82496982 0.23382237 0.68753860
0.77512374 0.56243613 0.62342305
0.82952201 0.52149893 0.74367639
0.83804413 0.65684888 0.61906363
0.94832868 0.41935863 0.65134647
0.95997416 0.41606011 0.48067688
0.95204715 0.56504751 0.53820944
0.85372828 0.63299026 0.33098685
0.86417164 0.48465426 0.27536145
0.79505188 0.52733814 0.32492677
0.86562331 0.15178319 0.46812388
0.78975956 0.16242423 0.46071277
0.83176556 0.27544878 0.35523488
0.82444616 0.29911936 0.76089007
0.78524916 0.17662423 0.70097511
0.86099540 0.16591511 0.71258503
0.69006964 0.31276780 0.18105131
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
113
114
115
116
117
118
119
120
1 2 2
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 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
0.25000000
0.25000000
0.25000000
0.25000000
(CH3)3-Si- O-ZrO2 surface, + DMA+H (test
F
normal
400.00000000
644.87300000
0.00001000
38
11
492
-1
-1
819.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000 -0.00050000 -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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
20
-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
120
54
50
240
108
100
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
1.45000000 0.73000000 1.11000000 0.75000000 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
4
4
-1
T
F
F
F
F
F
3
-1
F
91.22400000 16.00000000 28.08500000 14.00100000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 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
12.55433266
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
20
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
120
6
ion
element
atomtype
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 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
O 2
Si 3
N 4
C 5
C 5
C 5
C 5
C 5
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
32Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005
65O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
5C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
16H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
23.46002000 0.00000000 0.00000000
0.00000000 10.57808000 0.00000000
0.00000000 1.64321125 10.11785387
2510.86653197
0.04262571 0.00000000 0.00000000
0.00000000 0.09453511 -0.01535317
0.00000000 0.00000000 0.09883519
0.17060758 0.11347421 0.35791921
0.58482124 0.42347494 0.14439279
0.38693557 0.12234678 0.36221944
0.36463081 0.41325079 0.13953987
0.27484513 0.16501341 0.14461270
0.47744253 0.37155164 0.35507917
0.50437184 0.16347462 0.13900318
0.24871473 0.37139282 0.36073489
0.17064376 0.11359686 0.85716487
0.58094930 0.42216815 0.64351434
0.38637942 0.12161629 0.86303736
0.36539761 0.41380881 0.63927871
0.27518309 0.16524842 0.64428217
0.47756184 0.36877166 0.86126188
0.50219335 0.16379374 0.64156558
0.24872174 0.37154398 0.86013675
0.17051992 0.61298214 0.35827186
0.58066950 0.91775148 0.14512221
0.38622986 0.62117207 0.36369202
0.36448277 0.91408068 0.14002100
0.27482990 0.66497548 0.14463179
0.47606822 0.87059219 0.35749729
0.50200218 0.66054222 0.14339904
0.24837994 0.87133049 0.36048090
0.17053549 0.61324586 0.85774171
0.58009673 0.92141430 0.64543823
0.38636098 0.62086518 0.86297838
0.36453390 0.91429634 0.63894103
0.27496361 0.66504843 0.64483382
0.47565454 0.86954849 0.85876997
0.50211984 0.66307530 0.64216605
0.24852297 0.87154083 0.86040461
0.22267355 0.18019664 0.47586138
0.53253124 0.34554528 0.02216284
0.45560230 0.18401258 0.46494964
0.29560847 0.35164246 0.03659485
0.33977404 0.10148168 0.03647727
0.41145623 0.43461483 0.46602030
0.57664477 0.09204356 0.05244277
0.17388406 0.43557298 0.44645864
0.32111881 0.25904483 0.28016213
0.42896112 0.27657864 0.22198106
0.54388041 0.26795107 0.26672082
0.20516892 0.26810248 0.23349485
0.21330197 0.03063644 0.22776293
0.53937725 0.50594629 0.27875818
0.43353964 0.02746492 0.22316157
0.31786390 0.50760493 0.27959794
0.22255180 0.18020357 0.97559327
0.52828230 0.35466799 0.52699679
0.45518147 0.18222051 0.96551461
0.29573693 0.35226723 0.53689586
0.34008885 0.10169211 0.53609079
0.41180456 0.43418109 0.96701624
0.57620448 0.09780800 0.55558127
0.17397796 0.43587936 0.94603828
0.32160730 0.25910038 0.77977085
0.42998910 0.27626717 0.72342480
0.54643161 0.26628527 0.76709705
0.20537923 0.26826014 0.73304420
0.21345437 0.03083360 0.72734884
0.53818786 0.50370234 0.77419256
0.43294765 0.02758565 0.72317770
0.31783721 0.50731122 0.77932639
0.22248275 0.68018850 0.47615492
0.52723981 0.85303289 0.02851813
0.45500165 0.68403148 0.46608655
0.29533443 0.85196193 0.03708890
0.33937923 0.60033216 0.03613960
0.41123745 0.93511475 0.46623488
0.57167387 0.60048554 0.05038971
0.17358221 0.93605501 0.44617208
0.32071137 0.75888151 0.28057061
0.42835613 0.77649847 0.22417231
0.54479701 0.76558203 0.27074744
0.20481205 0.76783818 0.23370318
0.21338658 0.53058386 0.22805470
0.53883494 0.00341925 0.27467846
0.43315052 0.52727927 0.22303539
0.31775905 0.00781491 0.27949101
0.22223042 0.68047131 0.97610082
0.52811745 0.85446355 0.52720949
0.45390187 0.68405291 0.96595705
0.29536088 0.85217981 0.53682167
0.34010198 0.60144379 0.53706252
0.41066277 0.93449002 0.96630138
0.57643629 0.60001579 0.55616933
0.17360277 0.93621837 0.94550939
0.32116878 0.75911171 0.78017521
0.42909372 0.77639600 0.72236712
0.54504657 0.76658607 0.76969490
0.20514481 0.76795099 0.73353496
0.21341410 0.53076903 0.72763265
0.53739061 0.00403172 0.77532648
0.43348966 0.52754205 0.72384768
0.31772025 0.00774145 0.77922235
0.67035233 0.39402484 0.16068445
0.85658080 0.45905780 0.52371074
0.82864745 0.30457637 0.55412916
0.82156933 0.55808720 0.63862232
0.93652171 0.46544413 0.55087180
0.84081705 0.53150974 0.34757205
0.82929719 0.22021372 0.45542608
0.82496982 0.23382237 0.68753860
0.77512374 0.56243613 0.62342305
0.82952201 0.52149893 0.74367639
0.83804413 0.65684888 0.61906363
0.94832868 0.41935863 0.65134647
0.95997416 0.41606011 0.48067688
0.95204715 0.56504751 0.53820944
0.85372828 0.63299026 0.33098685
0.86417164 0.48465426 0.27536145
0.79505188 0.52733814 0.32492677
0.86562331 0.15178319 0.46812388
0.78975956 0.16242423 0.46071277
0.83176556 0.27544878 0.35523488
0.82444616 0.29911936 0.76089007
0.78524916 0.17662423 0.70097511
0.86099540 0.16591511 0.71258503
0.69006964 0.31276780 0.18105131
1702.69482659
198432.30957845
-262496.16388454
3510.33609840
55525.36779404
-55021.89584449
-0.02521223
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70494.80284956
7882.18161635
7882.20682858
7882.19002043
-302.76029891
-302.71422420
-302.74494067