vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 11
08:59:46
HO-Si-CH2-Si on Si surface + HF (pair job 1154)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00000001
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000 0.72000000
Auto
0
0.05000000
1
T
F
1
7.66310000 0.00000000 0.00000000
0.00000000 25.32620000 0.00000000
0.00000000 0.00000000 5.41863000
1051.63255568
0.13049549 0.00000000 0.00000000
0.00000000 0.03948480 0.00000000
0.00000000 0.00000000 0.18454849
0.17448934 0.24620238 0.32756017
0.17499792 0.32329400 0.08205902
0.42415257 0.24575436 0.58451823
0.42384732 0.32293250 0.82816132
0.17521431 0.55063653 0.34301751
0.42530028 0.54230765 0.58472527
0.16542526 0.47653703 0.08008392
0.42458469 0.47244483 0.85489692
0.17149395 0.39996492 0.33076238
0.17757062 0.16766633 0.08347255
0.42307716 0.39982285 0.58034651
0.42775782 0.16743437 0.82901730
0.67383811 0.24606593 0.32755400
0.67276387 0.32314160 0.08238794
0.92417251 0.24565586 0.58432532
0.92394726 0.32201410 0.83365674
0.66843392 0.55145339 0.32501073
0.91609670 0.55444384 0.57553724
0.68273268 0.47550864 0.07910146
0.92457291 0.47539910 0.81295174
0.67542016 0.39966668 0.33187623
0.67777220 0.16757177 0.08361889
0.92373243 0.39745524 0.58186232
0.92769478 0.16723701 0.82820534
0.43380677 0.64109990 0.40096576
0.23979045 0.61176313 0.23377121
0.42017484 0.60899186 0.65702196
0.89239520 0.60477347 0.76484084
0.18769714 0.11625694 0.28224390
0.43784885 0.11586960 0.63109334
0.68784134 0.11610832 0.28217650
0.93785543 0.11547388 0.63140060
0.47973945 0.71349218 0.58141017
0.61573410 0.62202198 0.20983197
0.08857279 0.11315733 0.40287769
0.33875818 0.11298663 0.51031913
0.58879470 0.11319489 0.40306987
0.83890714 0.11262963 0.51038241
0.97628781 0.63537330 0.78188627
0.20477200 0.69549452 0.65586278
0.40984995 0.71141225 0.75097691
0.59808752 0.62366442 0.00885531
0.72488764 0.64814309 0.25993096
0.24626159 0.69889606 0.47380456
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
3 1 3
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 1.00000000 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 0.00000000 0.33333333
0.33333333 0.00000000 0.33333333
-0.33333333 0.00000000 0.33333333
0.11111111
0.22222222
0.22222222
0.22222222
0.22222222
HO-Si-CH2-Si on Si surface + HF (pair jo
F
normal
400.00000000
644.87300000
0.00000001
38
10
108
-1
-1
168.00000000
0
0
0
0
0.00000000
0
0.05000000
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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00000000
0.00000000
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
40
126
28
80
252
56
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.77000000 0.32000000 0.72000000
301
10.00000000
-10.00000000
0.00000000
1
T
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 12.01100000 1.00000000 18.99800000
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
14.34044394
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
60
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
44
5
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
F 5
type
atomspertype
element
mass
valence
pseudopotential
25Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
9H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
7.66310000 0.00000000 0.00000000
0.00000000 25.32620000 0.00000000
0.00000000 0.00000000 5.41863000
1051.63255568
0.13049549 0.00000000 0.00000000
0.00000000 0.03948480 0.00000000
0.00000000 0.00000000 0.18454849
0.17448934 0.24620238 0.32756017
0.17499792 0.32329400 0.08205902
0.42415257 0.24575436 0.58451823
0.42384732 0.32293250 0.82816132
0.17521431 0.55063653 0.34301751
0.42530028 0.54230765 0.58472527
0.16542526 0.47653703 0.08008392
0.42458469 0.47244483 0.85489692
0.17149395 0.39996492 0.33076238
0.17757062 0.16766633 0.08347255
0.42307716 0.39982285 0.58034651
0.42775782 0.16743437 0.82901730
0.67383811 0.24606593 0.32755400
0.67276387 0.32314160 0.08238794
0.92417251 0.24565586 0.58432532
0.92394726 0.32201410 0.83365674
0.66843392 0.55145339 0.32501073
0.91609670 0.55444384 0.57553724
0.68273268 0.47550864 0.07910146
0.92457291 0.47539910 0.81295174
0.67542016 0.39966668 0.33187623
0.67777220 0.16757177 0.08361889
0.92373243 0.39745524 0.58186232
0.92769478 0.16723701 0.82820534
0.43380677 0.64109990 0.40096576
0.23979045 0.61176313 0.23377121
0.42017484 0.60899186 0.65702196
0.89239520 0.60477347 0.76484084
0.18769714 0.11625694 0.28224390
0.43784885 0.11586960 0.63109334
0.68784134 0.11610832 0.28217650
0.93785543 0.11547388 0.63140060
0.47973945 0.71349218 0.58141017
0.61573410 0.62202198 0.20983197
0.08857279 0.11315733 0.40287769
0.33875818 0.11298663 0.51031913
0.58879470 0.11319489 0.40306987
0.83890714 0.11262963 0.51038241
0.97628781 0.63537330 0.78188627
0.20477200 0.69549452 0.65586278
0.40984995 0.71141225 0.75097691
0.59808752 0.62366442 0.00885531
0.72488764 0.64814309 0.25993096
0.24626159 0.69889606 0.47380456
74.00007382
7583.22442413
-14028.91960854
61.76237592
5642.42690935
-5222.73511433
-0.01842542
-174.15493235
6953.63384995
889.21955252
889.23797795
889.22876524
-117.67012652
-117.67011699
-117.67012175
-252.11456083
-252.11456083
-252.11456083
-257.30452358
-257.30452358
-257.30452358
-257.50242626
-257.50242626
-257.50242626
-240.31527790
-240.31491473
-240.31509632
-240.15671253
-240.15671253
-240.15671253