vasp
6.3.2
27Jun22 (build Jan 12 2023 12:08:26) complex parallel
Lin64
2025 04 18
12:09:59
structure opt. (SiCONB) B(N)3 Si25BC7N8O31H29 + B, modify job 1760 (30H)
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 0.77000000 0.75000000 0.82000000 0.32000000
F
1
0.20000000
1
F
F
F
1
10.16000000 0.00000000 0.00000000
0.00000000 10.16000000 0.00000000
0.00000000 0.00000000 10.16000000
1048.77209600
0.09842520 0.00000000 0.00000000
0.00000000 0.09842520 0.00000000
0.00000000 0.00000000 0.09842520
0.47813530 0.67307156 0.90081658
0.78748590 0.58553697 0.70058531
0.37631334 0.43188839 0.05463387
0.23225832 0.75091438 0.23325331
0.69392487 0.81391301 0.03438454
0.56192758 0.56871922 0.71972339
0.24255879 0.12396285 0.47577457
0.55814961 0.42682003 0.28970472
0.53474665 0.09452205 0.93671034
0.04633812 0.49172803 0.51671413
0.44371097 0.02896686 0.67902404
0.21974417 0.22906064 0.96614620
0.97566845 0.15430080 0.86580181
0.85041196 0.87339439 0.39753956
0.57829674 0.14863732 0.20673917
0.98343728 0.68745229 0.03964006
0.87411341 0.37904885 0.71539964
0.60093424 0.27302678 0.71393469
0.16986336 0.06836032 0.19770787
0.55423822 0.80094205 0.53582166
0.02355064 0.97607113 0.61761839
0.49442809 0.86892690 0.25736605
0.03071268 0.71439165 0.74144712
0.84140624 0.57681615 0.28854916
0.87664215 0.14425022 0.16384358
0.62959250 0.68196060 0.96458736
0.36445891 0.58571195 0.98828550
0.51910157 0.42946034 0.13019579
0.26828042 0.07496898 0.32419325
0.23593481 0.09551123 0.05509513
0.35508821 0.31565756 0.93833461
0.51923221 0.41129970 0.70122863
0.61929306 0.80565446 0.17892936
0.53352301 0.64962011 0.58255529
0.41210868 0.05733940 0.83512530
0.47722894 0.13671622 0.08036495
0.85054426 0.73449449 0.31808580
0.61041256 0.22366766 0.86650050
0.53741287 0.15225970 0.62844632
0.05742797 0.65954242 0.89246435
0.13488686 0.17580782 0.83841595
0.11131536 0.86155366 0.71467912
0.86725845 0.72369594 0.73854653
0.11516945 0.72723575 0.12477981
0.74705560 0.29891085 0.65147060
0.91175668 0.30377241 0.85304492
0.69371642 0.51449538 0.31136574
0.46597167 0.80203257 0.40081819
0.50701998 0.88154067 0.66960158
0.97567636 0.87066988 0.50329134
0.35422665 0.84815233 0.17828212
0.54754505 0.01565696 0.29081080
0.07019960 0.61002220 0.62396544
0.99401937 0.36493735 0.60512480
0.94829271 0.51167276 0.39195268
0.95100180 0.10311482 0.01939519
0.65520464 0.95885437 0.93102230
0.86959333 0.03671115 0.31195718
0.13441549 0.35960619 0.06075329
0.90362169 0.04372806 0.73884540
0.71107336 0.88466115 0.51287916
0.71873208 0.16909551 0.11738396
0.88695899 0.55046782 0.11273462
0.86521786 0.80971960 0.03343868
0.32180545 0.01434560 0.57168613
0.18647445 0.46237776 0.44865942
0.42954140 0.47642483 0.40606230
0.57658098 0.26334167 0.32694415
0.08439150 0.11065751 0.53180382
0.30920575 0.26903404 0.48845009
0.24151163 0.39793539 0.15162778
0.30426234 0.39659715 0.44380693
0.90191260 0.90278071 0.01984825
0.27883800 0.92327574 0.57483787
0.53152803 0.23480025 0.41225163
0.70765557 0.23351459 0.04057601
0.04041131 0.19838143 0.55677881
0.21281945 0.46473850 0.22077591
0.64730415 0.91531472 0.83193493
0.78776864 0.09231215 0.35899090
0.10252952 0.43902015 0.99375492
0.82251830 0.09710453 0.69160491
0.75721357 0.87359918 0.61014749
0.92844137 0.45237909 0.10079375
0.74762638 0.01379469 0.93137299
0.95522517 0.07329324 0.36846396
0.04891313 0.32668420 0.11630241
0.86114912 0.95708025 0.78705289
0.40868018 0.58151414 0.40386289
0.67638167 0.98755140 0.51032149
0.79266360 0.54912291 0.05864529
0.41856203 0.80499999 0.88438559
0.78842150 0.57869037 0.55345969
0.29161512 0.62221953 0.25874099
0.10071442 0.94136469 0.19300588
0.92140219 0.27476044 0.21146139
0.17607086 0.80532226 0.35598207
0.07521662 0.17422870 0.22681788
0.70422714 0.14398703 0.22067439
0.16084242 0.46227846 0.34651134
0.32287495 0.23206429 0.39078929
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
2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 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
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
structure opt. (SiCONB) B(N)3 Si25BC7N8O
F
normal
400.00000000
644.87300000
0.00001000
38
11
244
-1
-1
386.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-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
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
0.00000001
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
50
50
50
100
100
100
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
10.00000000
2
0.00001000
0
1.11000000 0.73000000 0.77000000 0.75000000 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 12.01100000 14.00100000 10.81100000 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
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
6.23032928
1.00000000
F
F
F
F
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
1
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
1
F
F
101
6
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
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
C 3
C 3
C 3
C 3
C 3
C 3
C 3
N 4
N 4
N 4
N 4
N 4
N 4
N 4
N 4
B 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
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
25Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
31O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
7C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
8N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
1B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
29H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
10.16000000 0.00000000 0.00000000
0.00000000 10.16000000 0.00000000
0.00000000 0.00000000 10.16000000
1048.77209600
0.09842520 0.00000000 0.00000000
0.00000000 0.09842520 0.00000000
0.00000000 0.00000000 0.09842520
0.47813530 0.67307156 0.90081658
0.78748590 0.58553697 0.70058531
0.37631334 0.43188839 0.05463387
0.23225832 0.75091438 0.23325331
0.69392487 0.81391301 0.03438454
0.56192758 0.56871922 0.71972339
0.24255879 0.12396285 0.47577457
0.55814961 0.42682003 0.28970472
0.53474665 0.09452205 0.93671034
0.04633812 0.49172803 0.51671413
0.44371097 0.02896686 0.67902404
0.21974417 0.22906064 0.96614620
0.97566845 0.15430080 0.86580181
0.85041196 0.87339439 0.39753956
0.57829674 0.14863732 0.20673917
0.98343728 0.68745229 0.03964006
0.87411341 0.37904885 0.71539964
0.60093424 0.27302678 0.71393469
0.16986336 0.06836032 0.19770787
0.55423822 0.80094205 0.53582166
0.02355064 0.97607113 0.61761839
0.49442809 0.86892690 0.25736605
0.03071268 0.71439165 0.74144712
0.84140624 0.57681615 0.28854916
0.87664215 0.14425022 0.16384358
0.62959250 0.68196060 0.96458736
0.36445891 0.58571195 0.98828550
0.51910157 0.42946034 0.13019579
0.26828042 0.07496898 0.32419325
0.23593481 0.09551123 0.05509513
0.35508821 0.31565756 0.93833461
0.51923221 0.41129970 0.70122863
0.61929306 0.80565446 0.17892936
0.53352301 0.64962011 0.58255529
0.41210868 0.05733940 0.83512530
0.47722894 0.13671622 0.08036495
0.85054426 0.73449449 0.31808580
0.61041256 0.22366766 0.86650050
0.53741287 0.15225970 0.62844632
0.05742797 0.65954242 0.89246435
0.13488686 0.17580782 0.83841595
0.11131536 0.86155366 0.71467912
0.86725845 0.72369594 0.73854653
0.11516945 0.72723575 0.12477981
0.74705560 0.29891085 0.65147060
0.91175668 0.30377241 0.85304492
0.69371642 0.51449538 0.31136574
0.46597167 0.80203257 0.40081819
0.50701998 0.88154067 0.66960158
0.97567636 0.87066988 0.50329134
0.35422665 0.84815233 0.17828212
0.54754505 0.01565696 0.29081080
0.07019960 0.61002220 0.62396544
0.99401937 0.36493735 0.60512480
0.94829271 0.51167276 0.39195268
0.95100180 0.10311482 0.01939519
0.65520464 0.95885437 0.93102230
0.86959333 0.03671115 0.31195718
0.13441549 0.35960619 0.06075329
0.90362169 0.04372806 0.73884540
0.71107336 0.88466115 0.51287916
0.71873208 0.16909551 0.11738396
0.88695899 0.55046782 0.11273462
0.86521786 0.80971960 0.03343868
0.32180545 0.01434560 0.57168613
0.18647445 0.46237776 0.44865942
0.42954140 0.47642483 0.40606230
0.57658098 0.26334167 0.32694415
0.08439150 0.11065751 0.53180382
0.30920575 0.26903404 0.48845009
0.24151163 0.39793539 0.15162778
0.30426234 0.39659715 0.44380693
0.90191260 0.90278071 0.01984825
0.27883800 0.92327574 0.57483787
0.53152803 0.23480025 0.41225163
0.70765557 0.23351459 0.04057601
0.04041131 0.19838143 0.55677881
0.21281945 0.46473850 0.22077591
0.64730415 0.91531472 0.83193493
0.78776864 0.09231215 0.35899090
0.10252952 0.43902015 0.99375492
0.82251830 0.09710453 0.69160491
0.75721357 0.87359918 0.61014749
0.92844137 0.45237909 0.10079375
0.74762638 0.01379469 0.93137299
0.95522517 0.07329324 0.36846396
0.04891313 0.32668420 0.11630241
0.86114912 0.95708025 0.78705289
0.40868018 0.58151414 0.40386289
0.67638167 0.98755140 0.51032149
0.79266360 0.54912291 0.05864529
0.41856203 0.80499999 0.88438559
0.78842150 0.57869037 0.55345969
0.29161512 0.62221953 0.25874099
0.10071442 0.94136469 0.19300588
0.92140219 0.27476044 0.21146139
0.17607086 0.80532226 0.35598207
0.07521662 0.17422870 0.22681788
0.70422714 0.14398703 0.22067439
0.16084242 0.46227846 0.34651134
0.32287495 0.23206429 0.39078929
492.47107847
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1048.77209600
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0.78748590 0.58553697 0.70058531
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0.23225832 0.75091438 0.23325331
0.69392487 0.81391301 0.03438454
0.56192758 0.56871922 0.71972339
0.24255879 0.12396285 0.47577457
0.55814961 0.42682003 0.28970472
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0.44371097 0.02896686 0.67902404
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0.85041196 0.87339439 0.39753956
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0.49442809 0.86892690 0.25736605
0.03071268 0.71439165 0.74144712
0.84140624 0.57681615 0.28854916
0.87664215 0.14425022 0.16384358
0.62959250 0.68196060 0.96458736
0.36445891 0.58571195 0.98828550
0.51910157 0.42946034 0.13019579
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