vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 04 25
21:49:41
nVT 200fs, 1fs, 298-->673, MC-H18, optimze position only, conti job 701
1
Normal
Damped
F
1
0
1
200
2
0
0.00001000
-0.02000000
200
2
0
20
400.00000000
1.00000000
298.00000000
673.00000000
1.11000000 0.73000000 0.32000000
Auto
0.40000000
1
0.20000000
1
F
F
0.20000000
T
1
1
1
1
4
Normal
14.25000000 0.00000000 0.00000000
0.00000000 14.25000000 0.00000000
0.00000000 0.00000000 14.25000000
2893.64062500
0.07017544 0.00000000 0.00000000
0.00000000 0.07017544 0.00000000
0.00000000 0.00000000 0.07017544
0.15525827 0.07559507 0.95474424
0.29227990 0.09955663 0.38924147
0.08131776 0.21762833 0.10579731
0.11501152 0.09465553 0.50921169
0.30265424 0.10774670 0.81034086
0.06292088 0.28764361 0.59593910
0.16421025 0.39706591 0.36906011
0.05664416 0.53635956 0.14790103
0.18402718 0.42670127 0.91208562
0.04705940 0.61790067 0.63553264
0.18103402 0.61642807 0.81298254
0.06167915 0.73135159 0.03618614
0.29090528 0.74563290 0.37114758
0.30511590 0.93425517 0.25940549
0.09922025 0.75852177 0.49163126
0.10307482 0.92130546 0.64067694
0.29788267 0.90972655 0.71600390
0.45239930 0.09396967 0.96245834
0.37768634 0.23908839 0.11536316
0.56154871 0.23756513 0.23416153
0.48052820 0.07403173 0.47400247
0.62422436 0.10876112 0.84560983
0.41786389 0.23891381 0.58758669
0.36789564 0.44418707 0.03371181
0.51749960 0.41469477 0.36766139
0.38643785 0.64984619 0.12149863
0.56046734 0.58773579 0.24315176
0.33400580 0.40327645 0.49569613
0.51548150 0.41335835 0.87825848
0.54383146 0.57802922 0.72917333
0.40159443 0.82186138 0.97100410
0.58664719 0.92351718 0.24984940
0.46852132 0.71334755 0.49029017
0.58127570 0.74891759 0.87144182
0.48535592 0.90015514 0.59312854
0.63701364 0.91087378 0.75173405
0.79043750 0.12534096 0.97726369
0.97951604 0.06493035 0.34645695
0.70603918 0.31485934 0.07360531
0.82372596 0.05425616 0.51065928
0.96911393 0.08614521 0.84523470
0.74333673 0.21465767 0.63933768
0.91637832 0.28172987 0.75364329
0.89342449 0.48554795 0.45450024
0.74676714 0.53382246 0.11577851
0.91943540 0.42013140 0.93281698
0.73685145 0.59333225 0.63344934
0.72506701 0.73441110 0.01657057
0.91609486 0.73721890 0.36099583
0.73684286 0.94461595 0.10711778
0.92642773 0.89557599 0.20889730
0.76115478 0.77000030 0.51367755
0.89695120 0.70550941 0.88765583
0.83407615 0.89822868 0.66078288
0.20764278 0.98150570 0.99348371
0.33901978 0.19319845 0.34675421
0.11988061 0.12790488 0.04928088
0.23060917 0.34358834 0.29404063
0.26668912 0.20666933 0.15210238
0.18582095 0.27341250 0.13540430
0.21541898 0.12820957 0.46861664
0.06338382 0.04469656 0.42102589
0.12967096 0.02109799 0.59478634
0.31407837 0.19506974 0.73110431
0.05728553 0.18189782 0.55397838
0.14814942 0.33302648 0.85896873
0.37831837 0.15378613 0.65884168
0.15654632 0.30681629 0.65988335
0.22409017 0.13882467 0.88663838
0.06554141 0.05057979 0.89083206
0.02670183 0.27894582 0.02056300
0.08340146 0.46579194 0.31749372
0.11992158 0.45690742 0.08852620
0.29780171 0.66113186 0.28815935
0.30723807 0.70125961 0.19211520
0.11580356 0.53852835 0.25047046
0.09036678 0.31666608 0.41572695
0.98801510 0.53584111 0.50181102
0.05256418 0.35968477 0.50276967
0.20211753 0.50627430 0.83311955
0.02597909 0.50836606 0.59584378
0.15609438 0.64484387 0.92565526
0.27231499 0.66365209 0.76684492
0.09249021 0.61624920 0.73977024
0.09706549 0.45919493 0.98718669
0.94913905 0.34927361 0.02730335
0.06268347 0.64088174 0.10719199
0.32222357 0.84674731 0.33079426
0.06500399 0.82656191 0.10590688
0.25502716 0.02422312 0.31103980
0.41376551 0.97708252 0.23441512
0.24497049 0.89925654 0.17079108
0.19107177 0.76457592 0.42406514
0.00990498 0.74286468 0.42289938
0.11767679 0.67165070 0.56301112
0.34405049 0.83581800 0.79689866
0.06977022 0.85066585 0.55607475
0.27296563 0.01253521 0.75587057
0.37651738 0.90603826 0.63391405
0.19650130 0.86852885 0.68286187
0.15665602 0.74141000 0.96736621
0.97122845 0.72777267 0.96992895
0.47842090 0.98691922 0.00649659
0.61876637 0.15222827 0.28538401
0.39460388 0.16965077 0.02517224
0.54242895 0.32175881 0.30821488
0.63502261 0.26525410 0.15032294
0.45900548 0.20918856 0.18912648
0.53305281 0.06727428 0.36065131
0.37520136 0.04378455 0.44691693
0.51968299 0.00022136 0.54871807
0.60278728 0.18152610 0.75513613
0.48494775 0.18071413 0.51438347
0.46723246 0.31523922 0.84641354
0.66985543 0.13458937 0.68763812
0.48215481 0.31645837 0.64409962
0.55690815 0.13096121 0.93621788
0.39916661 0.08143912 0.86266563
0.38537171 0.35245333 0.10132026
0.50822738 0.50130287 0.29337112
0.35268915 0.54458309 0.08786829
0.55665374 0.67757742 0.32642778
0.66026785 0.55284443 0.19847817
0.49288194 0.63718891 0.16362553
0.41326892 0.40764702 0.41526293
0.23312618 0.43600223 0.45127504
0.32968496 0.29383863 0.53780368
0.51797146 0.48412935 0.78792291
0.35699962 0.45921475 0.59218681
0.55114201 0.66576371 0.79981446
0.63318148 0.55723848 0.66365659
0.45460595 0.59708776 0.65120135
0.45775262 0.45940449 0.96495636
0.27709655 0.41292761 0.97394836
0.38320651 0.72949699 0.03665588
0.64348925 0.82954245 0.27422597
0.40451988 0.92018438 0.03741064
0.58190152 0.98165672 0.35610007
0.64272458 0.97556412 0.16634778
0.47594226 0.89530989 0.22322161
0.54902758 0.65188553 0.42814976
0.36297653 0.70113918 0.44970290
0.48433697 0.68385000 0.60377290
0.65273569 0.82106422 0.82015390
0.48625231 0.82459002 0.50708397
0.60633186 0.00067653 0.81453359
0.73297548 0.93680832 0.69573226
0.55297646 0.87958075 0.68109326
0.48966468 0.80882773 0.90338412
0.31000726 0.84547839 0.89523084
0.75895860 0.03419556 0.03949840
0.03125222 0.15705685 0.28615357
0.77647344 0.22700031 0.03512728
0.90133817 0.40199744 0.37817762
0.00168357 0.19032811 0.19016225
0.73966782 0.41251145 0.12519663
0.88851753 0.07899731 0.41546892
0.72506691 0.01284088 0.47612211
0.87492852 0.97938018 0.58688956
0.96730873 0.18613484 0.79130603
0.80817622 0.15426228 0.56705815
0.92112816 0.36137895 0.83555499
0.97560728 0.31574255 0.66197193
0.80910924 0.26189424 0.72110521
0.89487572 0.09724185 0.93345751
0.72954381 0.12967310 0.88111986
0.62054902 0.33002814 0.98962191
0.84277011 0.57618026 0.39581232
0.78277242 0.52723631 0.99974547
0.90536036 0.62234048 0.32542219
0.94597718 0.49078014 0.15511655
0.86726327 0.55751622 0.17045466
0.80385818 0.45531627 0.52350561
0.59261825 0.43594612 0.45051817
0.68190011 0.29404429 0.58470923
0.96509359 0.53114733 0.91946574
0.80999767 0.50281249 0.61517621
0.90478743 0.59082280 0.85519041
0.94441136 0.66534757 0.63842450
0.78295346 0.64046417 0.72636121
0.80655984 0.43275160 0.96353839
0.62822421 0.40154133 0.91596751
0.74754414 0.65475178 0.09436522
0.92773787 0.79511667 0.26378507
0.72066532 0.84320759 0.05597013
0.97195820 0.97642792 0.27527184
0.97583372 0.88024114 0.10279972
0.82355686 0.93272183 0.18057066
0.82336223 0.76613416 0.41645318
0.67993420 0.84519839 0.50619900
0.73032302 0.66293981 0.54325889
0.92261063 0.77269244 0.78973540
0.83813748 0.80276792 0.59744222
0.96425084 0.01315260 0.74653422
0.03597637 0.93635726 0.73912136
0.86249353 0.85504302 0.77382055
0.79732792 0.73641260 0.92806840
0.62436095 0.70712181 0.96809186
0.95091963 0.35511272 0.38279801
0.87748556 0.58474295 0.24008482
0.47790644 0.29803456 0.78042495
0.45281024 0.37956462 0.64059649
0.30022275 0.24674225 0.32579899
0.20524578 0.32594994 0.23072862
0.64637343 0.39606117 0.46469849
0.61930657 0.30748697 0.60989622
0.29730350 0.72667481 0.77975551
0.38144210 0.52361163 0.60070147
0.23292610 0.93541678 0.94863076
0.22925617 0.93835757 0.11610087
0.61439078 0.77598373 0.30821999
0.70433113 0.94307568 0.48690842
0.15532338 0.32931386 0.79019416
0.21826402 0.28945384 0.63542836
0.92349688 0.72885866 0.62010363
0.85053622 0.65048196 0.71165508
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
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
nVT 200fs, 1fs, 298-->673, MC-H18, optim
F
normal
400.00000000
605.39200000
0.00001000
53
12
658
-1
-1
1098.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
2
F
1
0
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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
0
2
400.00000000
T
F
0.00100000
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
70
70
70
140
140
140
F
200
0
0
2
0.00000000
-0.02000000
0
1.00000000
-3.00000000
1.00000000
298.00000000
673.00000000
20
1
256
16.00000000
0
0.00001000
0
1.11000000 0.73000000 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
1
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
T
normal
F
F
F
F
F
-1.00000000
0
0
0.25000000
-1.00000000
0.00000000
0.75000000
0.75000000
1.00000000
1.00000000
1
1
1
F
F
F
4
1
F
0.20000000
0.20000000
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
8.03789063
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
216
3
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
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
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
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
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
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
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
54Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
144O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
18H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
14.25000000 0.00000000 0.00000000
0.00000000 14.25000000 0.00000000
0.00000000 0.00000000 14.25000000
2893.64062500
0.07017544 0.00000000 0.00000000
0.00000000 0.07017544 0.00000000
0.00000000 0.00000000 0.07017544
0.15525827 0.07559507 0.95474424
0.29227990 0.09955663 0.38924147
0.08131776 0.21762833 0.10579731
0.11501152 0.09465553 0.50921169
0.30265424 0.10774670 0.81034086
0.06292088 0.28764361 0.59593910
0.16421025 0.39706591 0.36906011
0.05664416 0.53635956 0.14790103
0.18402718 0.42670127 0.91208562
0.04705940 0.61790067 0.63553264
0.18103402 0.61642807 0.81298254
0.06167915 0.73135159 0.03618614
0.29090528 0.74563290 0.37114758
0.30511590 0.93425517 0.25940549
0.09922025 0.75852177 0.49163126
0.10307482 0.92130546 0.64067694
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