vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 04 17
20:36:13
replace 1 oxygen to CH2
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
3
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000
Auto
1
0.20000000
1
F
F
1
16.61000000 0.00000000 0.00000000
0.00000000 16.61000000 0.00000000
0.00000000 0.00000000 16.61000000
4582.56778100
0.06020470 0.00000000 0.00000000
0.00000000 0.06020470 0.00000000
0.00000000 0.00000000 0.06020470
0.10632714 0.10620257 0.99851060
0.27068272 0.05931979 0.37855207
0.06182389 0.27050294 0.12445274
0.23018827 0.22413051 0.24845956
0.10572888 0.10889870 0.50082324
0.27374844 0.06314636 0.87330815
0.05576487 0.27526626 0.62539543
0.22343466 0.22709757 0.74931635
0.10778708 0.43925147 0.00178054
0.27304519 0.39329006 0.37349915
0.06160665 0.60776432 0.12663986
0.23073623 0.56106166 0.24926164
0.10769610 0.44043658 0.49998041
0.27127318 0.39390074 0.87448916
0.05636634 0.60501964 0.62481256
0.22442675 0.56107875 0.75050544
0.10690453 0.77380064 0.99897763
0.26807231 0.72426155 0.38124576
0.05748826 0.94082509 0.12225987
0.21322743 0.89036360 0.25954645
0.10396647 0.76978662 0.50381300
0.27489956 0.72720094 0.87569194
0.06702977 0.93948764 0.62823956
0.23156566 0.89485378 0.75176628
0.43783624 0.10877727 0.99745343
0.60904167 0.06189298 0.37197476
0.39520001 0.27519510 0.12514822
0.55997325 0.22782547 0.24985687
0.43962417 0.09788887 0.50313092
0.60698916 0.05824863 0.87492383
0.39101714 0.26937129 0.62231144
0.55855673 0.22463545 0.74846624
0.43903415 0.43992106 0.99870948
0.60787649 0.39350718 0.37403025
0.39535065 0.60546180 0.12408921
0.56086398 0.55905590 0.24855108
0.44016886 0.43851964 0.49856726
0.60511409 0.39317868 0.87456940
0.39096326 0.60712344 0.62454075
0.55958311 0.56160801 0.75013414
0.44212366 0.77276734 0.00105260
0.60342110 0.72611371 0.37400002
0.39495426 0.94265923 0.12522215
0.56658515 0.89486057 0.24614348
0.43726430 0.77563069 0.50054015
0.60891651 0.72808762 0.87423497
0.39754763 0.93839271 0.62945532
0.56235257 0.89228330 0.74995098
0.77329716 0.10688040 0.99879692
0.94121129 0.05906555 0.37497808
0.72707274 0.27229501 0.12463144
0.89475442 0.22735759 0.25019046
0.77392403 0.11034474 0.49820098
0.94070221 0.06096828 0.87360964
0.72752025 0.27365665 0.62647478
0.89221030 0.22981250 0.75279737
0.77272540 0.43953500 0.00074375
0.93961669 0.39445676 0.37583800
0.72679847 0.60713761 0.12458490
0.89437023 0.56165276 0.25068964
0.77308046 0.44040896 0.50088132
0.93815672 0.39312665 0.87769938
0.72635031 0.60736031 0.62493073
0.89283215 0.55698280 0.74933040
0.77622357 0.77192578 0.99914003
0.93934177 0.72952249 0.37394186
0.73092907 0.93821335 0.12199532
0.89308585 0.89483687 0.24791936
0.77169835 0.77441016 0.49821369
0.94141277 0.72438178 0.87404632
0.72595914 0.94144282 0.62248896
0.89466783 0.89396611 0.74877425
0.07402711 0.05602945 0.10603501
0.25841336 0.11020754 0.26645278
0.08994954 0.22152959 0.01518733
0.25647406 0.27759105 0.35698257
0.27929705 0.26189940 0.14215368
0.11289048 0.22563908 0.22782567
0.22193460 0.11527468 0.47603494
0.05750710 0.06370461 0.39725748
0.08402384 0.05581764 0.61070453
0.23623211 0.11126828 0.76699285
0.07500391 0.22160365 0.51588161
0.25549512 0.27786139 0.85746453
0.27421727 0.26463354 0.64342108
0.10688437 0.23504810 0.73001800
0.22256658 0.09505365 0.98094635
0.05664877 0.06986903 0.89249685
0.08072460 0.38638011 0.11033126
0.24002687 0.44456961 0.26627928
0.09456430 0.55569317 0.01972118
0.27534539 0.60928288 0.35320237
0.27934192 0.59450581 0.14174120
0.11423236 0.57761388 0.23505432
0.22365624 0.42957509 0.48024388
0.05595642 0.40518023 0.39358156
0.07777624 0.38980567 0.60815306
0.23622382 0.44479538 0.76801305
0.09585145 0.55652238 0.51879776
0.25750630 0.61154096 0.85824793
0.27518473 0.59340516 0.64302460
0.10843445 0.57654901 0.73322703
0.22317610 0.42978737 0.98114350
0.05529740 0.40330478 0.89505410
0.07418862 0.72366763 0.10691136
0.21543165 0.77388332 0.28393302
0.08991005 0.88919400 0.01519213
0.23159786 0.94782034 0.36769949
0.10070295 0.90361159 0.22919329
0.21562449 0.73587339 0.49154025
0.05444185 0.74740152 0.39278445
0.05573646 0.72132510 0.60462677
0.24597666 0.77890576 0.76791439
0.10861962 0.88677383 0.52505292
0.26847533 0.94619566 0.85679742
0.28119067 0.92989591 0.64530608
0.11540955 0.90726562 0.73589608
0.22379820 0.76564858 0.98105881
0.05730623 0.73795901 0.89206924
0.38990954 0.05851670 0.09868502
0.56691807 0.11132534 0.26804052
0.43533270 0.22502997 0.01990449
0.59586400 0.27744255 0.35651235
0.61099058 0.26027930 0.14245316
0.44503193 0.24541448 0.23327351
0.55690840 0.09005510 0.48123833
0.38610822 0.04592277 0.40579134
0.41681319 0.05211655 0.61392707
0.57331843 0.10878330 0.76734655
0.41615629 0.21389375 0.51365974
0.58906211 0.27684912 0.85679064
0.61085925 0.25943282 0.64162183
0.44159215 0.23094651 0.72795397
0.55342967 0.08639274 0.98341483
0.38784512 0.08581689 0.88816919
0.40452983 0.39072805 0.10587982
0.57648364 0.44357698 0.26596473
0.42669733 0.55562815 0.01610119
0.59348116 0.61000125 0.35535140
0.61084824 0.59492362 0.14235512
0.44482073 0.56749202 0.22995399
0.55650928 0.42959350 0.47986349
0.38962453 0.40251992 0.39181885
0.41060447 0.38547585 0.60585327
0.57216830 0.44506235 0.76736503
0.42495426 0.55546337 0.51699693
0.59368366 0.61212888 0.85769548
0.61015200 0.59603319 0.64311417
0.44296117 0.57499951 0.73238291
0.55494198 0.42784832 0.98132409
0.38795633 0.40489819 0.89163322
0.41299682 0.72118391 0.10912913
0.56315804 0.77782789 0.26902568
0.42600694 0.88893415 0.01774536
0.61310268 0.94484543 0.34883780
0.61714639 0.91649708 0.13623552
0.45484434 0.92612084 0.23270454
0.55278151 0.75474058 0.48228423
0.38049628 0.75785909 0.39280972
0.39833819 0.72415906 0.60531616
0.57833518 0.77755592 0.76635896
0.43402364 0.89055706 0.52342503
0.59708735 0.94250872 0.85613655
0.61026185 0.92807101 0.64240033
0.44651469 0.90076000 0.73428681
0.55865921 0.76622808 0.98040720
0.39152873 0.73324035 0.89586962
0.73839714 0.05508538 0.10492260
0.91291701 0.11173875 0.26654676
0.75914666 0.22264263 0.01674255
0.92484707 0.27840190 0.35844130
0.94516984 0.26556367 0.14457449
0.77793011 0.23496949 0.23076756
0.88958445 0.09321634 0.48161080
0.72245716 0.08819178 0.38816907
0.73457526 0.05824142 0.60325641
0.91059000 0.11381937 0.76590465
0.76750912 0.22574956 0.52088978
0.92210273 0.27820115 0.86147765
0.94037601 0.27388041 0.64924520
0.77628831 0.23881869 0.73406205
0.89002224 0.09684216 0.98044691
0.72301938 0.07262498 0.89247299
0.74060550 0.38857696 0.10824455
0.90661040 0.44541916 0.26847450
0.75972174 0.55569214 0.01763023
0.92916668 0.61284983 0.35728969
0.94531276 0.59564950 0.14430514
0.77784316 0.57411970 0.23237092
0.88935932 0.42953408 0.48287556
0.72364968 0.40510074 0.39355896
0.73914522 0.38993277 0.60879740
0.90190794 0.44149763 0.77047590
0.75941631 0.55624225 0.51777973
0.93242746 0.60807711 0.85409628
0.94299708 0.58208843 0.64057931
0.77705154 0.57369591 0.73259802
0.88855047 0.42901724 0.98331465
0.72207029 0.40326254 0.89353717
0.73843892 0.72321176 0.10556900
0.90621911 0.77885539 0.26563966
0.77125003 0.88853184 0.01740514
0.92462041 0.94427964 0.35600384
0.94213805 0.93177739 0.14045062
0.77873186 0.90675251 0.23006972
0.88779578 0.76397090 0.48016404
0.72022925 0.74037022 0.39084113
0.73954128 0.72357912 0.60639954
0.90487448 0.77669359 0.76772288
0.75827892 0.89036073 0.51542639
0.92632621 0.94487688 0.85621275
0.94922798 0.92707685 0.64227851
0.77810410 0.90818136 0.72963791
0.89094944 0.75312643 0.98262319
0.72504893 0.73961860 0.89193864
0.28237513 0.91650846 0.15927271
0.30798535 0.85667713 0.17067932
0.29328137 0.97090154 0.19539608
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
217
218
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
replace 1 oxygen to CH2
F
normal
400.00000000
644.87300000
0.00001000
38
11
693
-1
-1
1152.00000000
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 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
0.00000000
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
84
84
84
168
168
168
F
800
2
0
3
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 0.77000000 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
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 12.01100000 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
12.61257187
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
218
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
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
C 3
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
72Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
143O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
16.61000000 0.00000000 0.00000000
0.00000000 16.61000000 0.00000000
0.00000000 0.00000000 16.61000000
4582.56778100
0.06020470 0.00000000 0.00000000
0.00000000 0.06020470 0.00000000
0.00000000 0.00000000 0.06020470
0.10632714 0.10620257 0.99851060
0.27068272 0.05931979 0.37855207
0.06182389 0.27050294 0.12445274
0.23018827 0.22413051 0.24845956
0.10572888 0.10889870 0.50082324
0.27374844 0.06314636 0.87330815
0.05576487 0.27526626 0.62539543
0.22343466 0.22709757 0.74931635
0.10778708 0.43925147 0.00178054
0.27304519 0.39329006 0.37349915
0.06160665 0.60776432 0.12663986
0.23073623 0.56106166 0.24926164
0.10769610 0.44043658 0.49998041
0.27127318 0.39390074 0.87448916
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