vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 04 29
20:17:34
H2O hydorlysis H-Si HO-B(-Si)2(-O) surface (pair job 1814)
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 0.82000000 0.32000000
Auto
1
0.20000000
1
F
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
0.15880345 0.24748052 0.36402050
0.15646701 0.32435999 0.11869519
0.40771699 0.24773332 0.62389953
0.40856858 0.32488230 0.86785268
0.20107397 0.55709379 0.27640869
0.34739613 0.55766813 0.73626749
0.15579023 0.47145965 0.12461640
0.40039791 0.47145018 0.87099402
0.15133338 0.39844888 0.38059993
0.16178076 0.16902802 0.12210941
0.41158057 0.39942465 0.60651251
0.41132131 0.16928005 0.86623049
0.65774921 0.24855620 0.36724153
0.65832976 0.32535429 0.11992044
0.90894541 0.24901387 0.62108487
0.90607739 0.32585713 0.86883310
0.04585096 0.56231208 0.65879650
0.65260820 0.48106252 0.10841903
0.91596662 0.48489248 0.86129290
0.66387667 0.40335343 0.35935753
0.66156840 0.17029683 0.12088550
0.90278502 0.40417329 0.63095659
0.91201945 0.17048765 0.86637390
0.63649460 0.53951622 0.30479943
0.96331242 0.61868604 0.74598349
0.17103138 0.11715693 0.31847944
0.42214769 0.11765699 0.66837362
0.67218877 0.11870459 0.31901994
0.92121886 0.11909455 0.66733251
0.59191495 0.59680857 0.36511057
0.41066514 0.57960874 0.45831519
0.07250849 0.11483346 0.44045853
0.32301176 0.11451970 0.54804364
0.57294996 0.11550680 0.43939601
0.82222067 0.11628391 0.54620638
0.83817412 0.62993591 0.73253433
0.63094371 0.63115715 0.45901303
0.61578583 0.52777452 0.48831136
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
2 1 3
0.00000000 0.00000000 0.00000000
0.50000000 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
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.33333333
0.50000000 0.00000000 0.33333333
0.16666667
0.16666667
0.33333333
0.33333333
H2O hydorlysis H-Si HO-B(-Si)2(-O) surfa
F
normal
400.00000000
605.39200000
0.00001000
38
11
92
-1
-1
144.00000000
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
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
40
126
28
80
252
56
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 0.82000000 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 10.81100000 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
16.60472456
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
38
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
B 3
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
7O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
7H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
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
0.15880345 0.24748052 0.36402050
0.15646701 0.32435999 0.11869519
0.40771699 0.24773332 0.62389953
0.40856858 0.32488230 0.86785268
0.20107397 0.55709379 0.27640869
0.34739613 0.55766813 0.73626749
0.15579023 0.47145965 0.12461640
0.40039791 0.47145018 0.87099402
0.15133338 0.39844888 0.38059993
0.16178076 0.16902802 0.12210941
0.41158057 0.39942465 0.60651251
0.41132131 0.16928005 0.86623049
0.65774921 0.24855620 0.36724153
0.65832976 0.32535429 0.11992044
0.90894541 0.24901387 0.62108487
0.90607739 0.32585713 0.86883310
0.04585096 0.56231208 0.65879650
0.65260820 0.48106252 0.10841903
0.91596662 0.48489248 0.86129290
0.66387667 0.40335343 0.35935753
0.66156840 0.17029683 0.12088550
0.90278502 0.40417329 0.63095659
0.91201945 0.17048765 0.86637390
0.63649460 0.53951622 0.30479943
0.96331242 0.61868604 0.74598349
0.17103138 0.11715693 0.31847944
0.42214769 0.11765699 0.66837362
0.67218877 0.11870459 0.31901994
0.92121886 0.11909455 0.66733251
0.59191495 0.59680857 0.36511057
0.41066514 0.57960874 0.45831519
0.07250849 0.11483346 0.44045853
0.32301176 0.11451970 0.54804364
0.57294996 0.11550680 0.43939601
0.82222067 0.11628391 0.54620638
0.83817412 0.62993591 0.73253433
0.63094371 0.63115715 0.45901303
0.61578583 0.52777452 0.48831136
54.17789902
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0.00521323
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797.82499392
797.81978070
797.82325618
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0.15646701 0.32435999 0.11869519
0.40771699 0.24773332 0.62389953
0.40856858 0.32488230 0.86785268
0.20107397 0.55709379 0.27640869
0.34739613 0.55766813 0.73626749
0.15579023 0.47145965 0.12461640
0.40039791 0.47145018 0.87099402
0.15133338 0.39844888 0.38059993
0.16178076 0.16902802 0.12210941
0.41158057 0.39942465 0.60651251
0.41132131 0.16928005 0.86623049
0.65774921 0.24855620 0.36724153
0.65832976 0.32535429 0.11992044
0.90894541 0.24901387 0.62108487
0.90607739 0.32585713 0.86883310
0.04585096 0.56231208 0.65879650
0.65260820 0.48106252 0.10841903
0.91596662 0.48489248 0.86129290
0.66387667 0.40335343 0.35935753
0.66156840 0.17029683 0.12088550
0.90278502 0.40417329 0.63095659
0.91201945 0.17048765 0.86637390
0.63649460 0.53951622 0.30479943
0.96331242 0.61868604 0.74598349
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0.42214769 0.11765699 0.66837362
0.67218877 0.11870459 0.31901994
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0.59191495 0.59680857 0.36511057
0.41066514 0.57960874 0.45831519
0.07250849 0.11483346 0.44045853
0.32301176 0.11451970 0.54804364
0.57294996 0.11550680 0.43939601
0.82222067 0.11628391 0.54620638
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0.00087269 0.00261136 0.05822798
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0.08808122 0.11628122 -0.04211194
0.21782318 0.14058141 0.26231822
0.03787792 -0.07839398 -0.02452007
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