vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 01
13:04:20
H2O above F-Si and HO-SiO2 surface (pair job 1078)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.73000000 0.72000000 0.32000000
Auto
1
0.20000000
1
F
F
1
8.34760000 0.00000000 0.00000000
0.00000000 17.99890000 0.00000000
0.00000000 0.00000000 4.17380000
627.10350651
0.11979491 0.00000000 0.00000000
0.00000000 0.05555895 0.00000000
0.00000000 0.00000000 0.23958982
0.95196255 0.52366491 0.34225819
0.20930682 0.27398653 0.82112674
0.96267554 0.36825649 0.31912416
0.20858520 0.43343156 0.81997811
0.96007714 0.22401211 0.32221270
0.18987049 0.57897384 0.86373112
0.46697498 0.51923272 0.30163929
0.70976289 0.27093955 0.82135878
0.45604219 0.36704995 0.32191329
0.71036140 0.42784589 0.82106599
0.45892294 0.22350420 0.31982843
0.70931178 0.57073152 0.82398493
0.10818505 0.51582256 0.63186459
0.35683665 0.28805360 0.52375975
0.06207304 0.28811076 0.11698499
0.31294693 0.51410402 0.01112393
0.11060599 0.35995037 0.62416171
0.35836111 0.43989963 0.51100759
0.06096185 0.43938736 0.12896348
0.30861228 0.35972893 0.01511594
0.09791662 0.20311818 0.59598323
0.36327535 0.59109246 0.50930770
0.04773062 0.58967528 0.13339784
0.32126665 0.20275476 0.04581265
0.60812273 0.50711877 0.61200542
0.85702514 0.28719433 0.52868694
0.56180606 0.28695205 0.11392497
0.80529076 0.50591540 0.03364563
0.61006050 0.35819650 0.61975627
0.86359408 0.43871280 0.52576770
0.55512085 0.43771990 0.11702399
0.80854264 0.35796082 0.02291263
0.59563541 0.20154509 0.59477226
0.84176216 0.59486286 0.55831266
0.57335005 0.59499243 0.08705402
0.82311422 0.20171206 0.04790823
0.27262755 0.68124525 0.05486033
0.27514881 0.66073512 0.66985528
0.34139357 0.63217805 0.35880202
0.38058921 0.69619773 0.94215769
0.18125352 0.71753340 0.98126957
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
2 1 4
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.25000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.50000000
0.12500000
0.12500000
0.25000000
0.25000000
0.12500000
0.12500000
H2O above F-Si and HO-SiO2 surface (pair
F
normal
400.00000000
613.61400000
0.00001000
38
11
128
-1
-1
208.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
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
0.00000002
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
42
90
20
84
180
40
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 0.73000000 0.72000000 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 16.00000000 18.99800000 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
-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
9.17712449
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
41
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
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
F 3
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
12Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
25O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
3H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
8.34760000 0.00000000 0.00000000
0.00000000 17.99890000 0.00000000
0.00000000 0.00000000 4.17380000
627.10350651
0.11979491 0.00000000 0.00000000
0.00000000 0.05555895 0.00000000
0.00000000 0.00000000 0.23958982
0.95196255 0.52366491 0.34225819
0.20930682 0.27398653 0.82112674
0.96267554 0.36825649 0.31912416
0.20858520 0.43343156 0.81997811
0.96007714 0.22401211 0.32221270
0.18987049 0.57897384 0.86373112
0.46697498 0.51923272 0.30163929
0.70976289 0.27093955 0.82135878
0.45604219 0.36704995 0.32191329
0.71036140 0.42784589 0.82106599
0.45892294 0.22350420 0.31982843
0.70931178 0.57073152 0.82398493
0.10818505 0.51582256 0.63186459
0.35683665 0.28805360 0.52375975
0.06207304 0.28811076 0.11698499
0.31294693 0.51410402 0.01112393
0.11060599 0.35995037 0.62416171
0.35836111 0.43989963 0.51100759
0.06096185 0.43938736 0.12896348
0.30861228 0.35972893 0.01511594
0.09791662 0.20311818 0.59598323
0.36327535 0.59109246 0.50930770
0.04773062 0.58967528 0.13339784
0.32126665 0.20275476 0.04581265
0.60812273 0.50711877 0.61200542
0.85702514 0.28719433 0.52868694
0.56180606 0.28695205 0.11392497
0.80529076 0.50591540 0.03364563
0.61006050 0.35819650 0.61975627
0.86359408 0.43871280 0.52576770
0.55512085 0.43771990 0.11702399
0.80854264 0.35796082 0.02291263
0.59563541 0.20154509 0.59477226
0.84176216 0.59486286 0.55831266
0.57335005 0.59499243 0.08705402
0.82311422 0.20171206 0.04790823
0.27262755 0.68124525 0.05486033
0.27514881 0.66073512 0.66985528
0.34139357 0.63217805 0.35880202
0.38058921 0.69619773 0.94215769
0.18125352 0.71753340 0.98126957
236.27984506
31531.04819303
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649.27798835
10266.83241050
-10105.80800801
0.00793656
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12740.25446172
1541.43371356
1541.42577700
1541.43106804
-154.20800670
-154.21635777
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-313.57111785
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-317.17454977
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-317.26407785
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-282.87548683
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-282.20619376
-282.20725111
-282.20731676
-282.20727300
-282.20817778
-282.21015432
-282.20883663
-282.20910557
-282.21139885
-282.20987000
-282.20990382
-282.21171956
-282.21050907
-282.21040021
-282.21189542
-282.21089861
-282.21068492
-282.21264154
-282.21133713
-282.21087147
-282.21286181
-282.21153492
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236.27984506
31531.04819303
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681.03699713
25123.02355105
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0.00189096
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12740.25446172
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8.34760000 0.00000000 0.00000000
0.00000000 17.99890000 0.00000000
0.00000000 0.00000000 4.17380000
627.10350651
0.11979491 0.00000000 0.00000000
0.00000000 0.05555895 0.00000000
0.00000000 0.00000000 0.23958982
0.95196255 0.52366491 0.34225819
0.20930682 0.27398653 0.82112674
0.96267554 0.36825649 0.31912416
0.20858520 0.43343156 0.81997811
0.96007714 0.22401211 0.32221270
0.18987049 0.57897384 0.86373112
0.46697498 0.51923272 0.30163929
0.70976289 0.27093955 0.82135878
0.45604219 0.36704995 0.32191329
0.71036140 0.42784589 0.82106599
0.45892294 0.22350420 0.31982843
0.70931178 0.57073152 0.82398493
0.10818505 0.51582256 0.63186459
0.35683665 0.28805360 0.52375975
0.06207304 0.28811076 0.11698499
0.31294693 0.51410402 0.01112393
0.11060599 0.35995037 0.62416171
0.35836111 0.43989963 0.51100759
0.06096185 0.43938736 0.12896348
0.30861228 0.35972893 0.01511594
0.09791662 0.20311818 0.59598323
0.36327535 0.59109246 0.50930770
0.04773062 0.58967528 0.13339784
0.32126665 0.20275476 0.04581265
0.60812273 0.50711877 0.61200542
0.85702514 0.28719433 0.52868694
0.56180606 0.28695205 0.11392497
0.80529076 0.50591540 0.03364563
0.61006050 0.35819650 0.61975627
0.86359408 0.43871280 0.52576770
0.55512085 0.43771990 0.11702399
0.80854264 0.35796082 0.02291263
0.59563541 0.20154509 0.59477226
0.84176216 0.59486286 0.55831266
0.57335005 0.59499243 0.08705402
0.82311422 0.20171206 0.04790823
0.27262755 0.68124525 0.05486033
0.27514881 0.66073512 0.66985528
0.34139357 0.63217805 0.35880202
0.38058921 0.69619773 0.94215769
0.18125352 0.71753340 0.98126957
-0.49738610 -0.45354830 0.04681626
0.07934329 0.13894008 -0.00397170
-0.06924086 -0.05715572 0.03762878
0.50661928 -0.43390194 -0.10706682
-0.01731393 0.09494312 0.00630254
2.00889929 2.94373548 -0.60392856
-0.34476256 0.66690542 0.77145257
-0.06097086 0.16128761 -0.01942026
-0.04189260 0.25424199 0.08311461
-0.31009773 0.19208899 -0.09652728
-0.00000784 0.11374499 0.00619677
-0.72392561 -0.20262588 -0.10430945
-0.80645333 -0.85485274 -0.76591487
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-0.01924701 -0.00878068 0.01788203
-0.51766961 -0.28232319 -0.47237201
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0.00610051 0.17624493 -0.01647903
-0.06690978 -0.06613965 -0.01067061
0.01743313 -0.09164026 0.02191263
7.66345538 -12.41834112 -6.35858752
0.44330739 0.66999223 -0.66532059
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0.68303355 -0.37940329 0.38695564
0.03367709 -0.02896173 -0.02550099
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0.29458266 0.08197862 0.15578545
0.05516024 -0.11346120 0.01369621
0.15751837 0.04221914 -0.04957120
0.02661209 -0.08703955 -0.03357225
0.06570335 -0.01836083 0.02560604
0.03643364 -0.09452878 0.03235733
0.37676642 0.10666001 -0.16419409
0.47808196 0.44361872 -0.40925390
-0.01011555 -0.09438385 -0.02356247
0.92559226 5.78093394 12.76723399
-10.11038222 7.13258772 -7.30983308
0.19561757 -0.46441955 -0.28473224
-2.56870106 -0.44777890 1.92198776
2.41922045 -1.68474911 1.20126281
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0.05287306 -0.03875288 -0.02724003
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