vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2025 03 31
17:49:47
structure opt. Si35BC10N11O43H31 from job 1600 (MD anneal) type-2
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.77000000 0.75000000 0.32000000 0.82000000 0.73000000
F
1
0.20000000
1
F
F
F
1
11.36761481 0.00000000 0.00000000
0.00000000 11.36761481 0.00000000
0.00000000 0.00000000 11.36761481
1468.95349714
0.08796920 0.00000000 0.00000000
0.00000000 0.08796920 0.00000000
0.00000000 0.00000000 0.08796920
0.95171340 0.07674867 0.76632606
0.95885127 0.30459865 0.50296979
0.25581188 0.52710220 0.84899355
0.37292282 0.25472962 0.55569735
0.28649241 0.53274259 0.50640470
0.40842840 0.34270493 0.30361303
0.53713423 0.19905400 0.84058037
0.68817867 0.53916039 0.56806061
0.14447747 0.48574770 0.06902756
0.88659147 0.48989691 0.03861684
0.14935519 0.70696976 0.85163710
0.02086386 0.93514931 0.54819750
0.35777542 0.07734760 0.00701699
0.17127771 0.88721823 0.17365484
0.44890189 0.04438096 0.42941503
0.50652833 0.77471398 0.27241201
0.35724174 0.13925535 0.28509814
0.45867906 0.69933102 0.03200303
0.70588274 0.80392243 0.26109092
0.81667662 0.90319498 0.92177873
0.36963611 0.85371544 0.84646537
0.79580788 0.13448311 0.09278609
0.52125877 0.41520020 0.86483162
0.85591874 0.45394710 0.77425919
0.67287505 0.27647696 0.49752239
0.46349510 0.58041631 0.43417253
0.58869675 0.10047306 0.58691044
0.58137314 0.47881108 0.12307915
0.78260193 0.98667291 0.43645501
0.06726708 0.66813268 0.54938384
0.64774127 0.13038497 0.29203500
0.15310645 0.14663823 0.43779887
0.80731460 0.55622705 0.21757273
0.02409091 0.71802655 0.01814382
0.94176815 0.51572687 0.46727328
0.06832071 0.19796767 0.71623482
0.23822796 0.42355287 0.71549133
0.20486871 0.47191704 0.37475250
0.57363242 0.51953504 0.75154244
0.06665471 0.35122127 0.13425019
0.06407642 0.75351257 0.70563076
0.19042803 0.07339693 0.00373912
0.38033563 0.89788288 0.46835287
0.28394961 0.54707753 0.12491247
0.70235601 0.89135737 0.12337787
0.02047917 0.29346236 0.64246515
0.32718187 0.41884237 0.61513909
0.26391011 0.39373165 0.29405711
0.69021738 0.55493502 0.72179583
0.95702274 0.36211976 0.06511683
0.12259411 0.86895379 0.66967927
0.13362829 0.96806686 0.05221428
0.39939008 0.84348231 0.35110444
0.31841486 0.63105960 0.02167100
0.79945759 0.96410708 0.09167006
0.40687506 0.94847215 0.95864421
0.13284431 0.14474513 0.66746284
0.11598764 0.24075934 0.78920448
0.96982263 0.34938884 0.69094810
0.15125406 0.43206509 0.67301326
0.23407838 0.33669076 0.75941010
0.40762903 0.44498047 0.64484401
0.16813091 0.55426501 0.33659776
0.13309851 0.42766890 0.42571477
0.20198726 0.34474133 0.25259463
0.52106292 0.59638143 0.77726335
0.53003070 0.47724534 0.67693902
0.70795523 0.63661264 0.75615771
0.04952297 0.32797350 0.22660165
0.11835184 0.28106922 0.09403939
0.90507752 0.28788513 0.07320022
0.13772100 0.92122822 0.73533908
0.97441125 0.78618178 0.72475828
0.21774403 0.85639845 0.64500337
0.15795133 0.07718244 0.91190058
0.15650350 0.15124557 0.05093590
0.06077229 0.94630445 0.00467686
0.28613390 0.90573304 0.47990063
0.41090004 0.85209173 0.54514812
0.32015395 0.83589263 0.30619592
0.31154528 0.58279833 0.20988164
0.33514379 0.46894202 0.10307650
0.26608089 0.70591494 0.02438531
0.62547186 0.94995956 0.11819777
0.68617926 0.81987191 0.05728385
0.87465584 0.94168410 0.13635730
0.48854691 0.92776233 0.98928097
0.77308703 0.21792279 0.83155764
0.76857384 0.34430942 0.83818622
0.67255518 0.16837894 0.89053991
0.64428399 0.40489822 0.55590510
0.47336488 0.63172899 0.30104738
0.58587072 0.61950843 0.50398172
0.53620735 0.11405297 0.72521825
0.82688035 0.15730226 0.74578796
0.48058822 0.40129206 0.19031785
0.58679811 0.40581871 0.99796288
0.69894297 0.01252687 0.55271298
0.74417190 0.85807536 0.38859801
0.02697892 0.79436263 0.48860866
0.91984270 0.98203051 0.44434241
0.61303949 0.26007691 0.35726450
0.65815400 0.15686882 0.15035236
0.20966964 0.13467345 0.30927875
0.23383453 0.21898424 0.52946914
0.78619450 0.69292421 0.23129793
0.69517307 0.47253818 0.22073967
0.02657217 0.57402679 0.06885133
0.85386305 0.53287342 0.90332078
0.81015528 0.57381135 0.50136850
0.91770305 0.53029714 0.31238023
0.39028507 0.87986571 0.71292596
0.77715765 0.08123004 0.32349485
0.45544657 0.73955436 0.89187463
0.90403011 0.77342242 0.96252359
0.03232856 0.22229706 0.41321404
0.13581735 0.01801870 0.50206781
0.94380524 0.00345770 0.88820941
0.08037691 0.78307787 0.13846453
0.37579364 0.10055106 0.14464920
0.38473986 0.48161263 0.87690715
0.46210261 0.43258228 0.41297418
0.17217255 0.44144585 0.93348150
0.45117507 0.80038734 0.13706916
0.21046798 0.62733240 0.56752256
0.23310262 0.81482408 0.88985431
0.94245867 0.97362094 0.66702559
0.55466660 0.03104825 0.33131106
0.56224027 0.61558323 0.08987545
0.81804476 0.27370706 0.48471056
0.42437458 0.18738537 0.93289346
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
121
122
123
124
125
126
127
128
129
130
131
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. Si35BC10N11O43H31 from jo
F
normal
400.00000000
644.87300000
0.00001000
38
11
332
-1
-1
527.00000000
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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
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
56
56
56
112
112
112
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 0.77000000 0.75000000 0.32000000 0.82000000 0.73000000
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 12.01100000 14.00100000 1.00000000 10.81100000 16.00000000
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
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
6.72803128
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
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-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
131
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
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
B 5
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
O 6
type
atomspertype
element
mass
valence
pseudopotential
35Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
10C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
31H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
43O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
11.36761481 0.00000000 0.00000000
0.00000000 11.36761481 0.00000000
0.00000000 0.00000000 11.36761481
1468.95349714
0.08796920 0.00000000 0.00000000
0.00000000 0.08796920 0.00000000
0.00000000 0.00000000 0.08796920
0.95171340 0.07674867 0.76632606
0.95885127 0.30459865 0.50296979
0.25581188 0.52710220 0.84899355
0.37292282 0.25472962 0.55569735
0.28649241 0.53274259 0.50640470
0.40842840 0.34270493 0.30361303
0.53713423 0.19905400 0.84058037
0.68817867 0.53916039 0.56806061
0.14447747 0.48574770 0.06902756
0.88659147 0.48989691 0.03861684
0.14935519 0.70696976 0.85163710
0.02086386 0.93514931 0.54819750
0.35777542 0.07734760 0.00701699
0.17127771 0.88721823 0.17365484
0.44890189 0.04438096 0.42941503
0.50652833 0.77471398 0.27241201
0.35724174 0.13925535 0.28509814
0.45867906 0.69933102 0.03200303
0.70588274 0.80392243 0.26109092
0.81667662 0.90319498 0.92177873
0.36963611 0.85371544 0.84646537
0.79580788 0.13448311 0.09278609
0.52125877 0.41520020 0.86483162
0.85591874 0.45394710 0.77425919
0.67287505 0.27647696 0.49752239
0.46349510 0.58041631 0.43417253
0.58869675 0.10047306 0.58691044
0.58137314 0.47881108 0.12307915
0.78260193 0.98667291 0.43645501
0.06726708 0.66813268 0.54938384
0.64774127 0.13038497 0.29203500
0.15310645 0.14663823 0.43779887
0.80731460 0.55622705 0.21757273
0.02409091 0.71802655 0.01814382
0.94176815 0.51572687 0.46727328
0.06832071 0.19796767 0.71623482
0.23822796 0.42355287 0.71549133
0.20486871 0.47191704 0.37475250
0.57363242 0.51953504 0.75154244
0.06665471 0.35122127 0.13425019
0.06407642 0.75351257 0.70563076
0.19042803 0.07339693 0.00373912
0.38033563 0.89788288 0.46835287
0.28394961 0.54707753 0.12491247
0.70235601 0.89135737 0.12337787
0.02047917 0.29346236 0.64246515
0.32718187 0.41884237 0.61513909
0.26391011 0.39373165 0.29405711
0.69021738 0.55493502 0.72179583
0.95702274 0.36211976 0.06511683
0.12259411 0.86895379 0.66967927
0.13362829 0.96806686 0.05221428
0.39939008 0.84348231 0.35110444
0.31841486 0.63105960 0.02167100
0.79945759 0.96410708 0.09167006
0.40687506 0.94847215 0.95864421
0.13284431 0.14474513 0.66746284
0.11598764 0.24075934 0.78920448
0.96982263 0.34938884 0.69094810
0.15125406 0.43206509 0.67301326
0.23407838 0.33669076 0.75941010
0.40762903 0.44498047 0.64484401
0.16813091 0.55426501 0.33659776
0.13309851 0.42766890 0.42571477
0.20198726 0.34474133 0.25259463
0.52106292 0.59638143 0.77726335
0.53003070 0.47724534 0.67693902
0.70795523 0.63661264 0.75615771
0.04952297 0.32797350 0.22660165
0.11835184 0.28106922 0.09403939
0.90507752 0.28788513 0.07320022
0.13772100 0.92122822 0.73533908
0.97441125 0.78618178 0.72475828
0.21774403 0.85639845 0.64500337
0.15795133 0.07718244 0.91190058
0.15650350 0.15124557 0.05093590
0.06077229 0.94630445 0.00467686
0.28613390 0.90573304 0.47990063
0.41090004 0.85209173 0.54514812
0.32015395 0.83589263 0.30619592
0.31154528 0.58279833 0.20988164
0.33514379 0.46894202 0.10307650
0.26608089 0.70591494 0.02438531
0.62547186 0.94995956 0.11819777
0.68617926 0.81987191 0.05728385
0.87465584 0.94168410 0.13635730
0.48854691 0.92776233 0.98928097
0.77308703 0.21792279 0.83155764
0.76857384 0.34430942 0.83818622
0.67255518 0.16837894 0.89053991
0.64428399 0.40489822 0.55590510
0.47336488 0.63172899 0.30104738
0.58587072 0.61950843 0.50398172
0.53620735 0.11405297 0.72521825
0.82688035 0.15730226 0.74578796
0.48058822 0.40129206 0.19031785
0.58679811 0.40581871 0.99796288
0.69894297 0.01252687 0.55271298
0.74417190 0.85807536 0.38859801
0.02697892 0.79436263 0.48860866
0.91984270 0.98203051 0.44434241
0.61303949 0.26007691 0.35726450
0.65815400 0.15686882 0.15035236
0.20966964 0.13467345 0.30927875
0.23383453 0.21898424 0.52946914
0.78619450 0.69292421 0.23129793
0.69517307 0.47253818 0.22073967
0.02657217 0.57402679 0.06885133
0.85386305 0.53287342 0.90332078
0.81015528 0.57381135 0.50136850
0.91770305 0.53029714 0.31238023
0.39028507 0.87986571 0.71292596
0.77715765 0.08123004 0.32349485
0.45544657 0.73955436 0.89187463
0.90403011 0.77342242 0.96252359
0.03232856 0.22229706 0.41321404
0.13581735 0.01801870 0.50206781
0.94380524 0.00345770 0.88820941
0.08037691 0.78307787 0.13846453
0.37579364 0.10055106 0.14464920
0.38473986 0.48161263 0.87690715
0.46210261 0.43258228 0.41297418
0.17217255 0.44144585 0.93348150
0.45117507 0.80038734 0.13706916
0.21046798 0.62733240 0.56752256
0.23310262 0.81482408 0.88985431
0.94245867 0.97362094 0.66702559
0.55466660 0.03104825 0.33131106
0.56224027 0.61558323 0.08987545
0.81804476 0.27370706 0.48471056
0.42437458 0.18738537 0.93289346
656.97831578
-15782.68591808
-10697.17194225
1324.62133379
21435.09572036
-20914.88846958
-0.01621873
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