vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 08 20
23:28:08
191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
0
Normal
Normal (blocked Davidson)
F
1
2
1
95
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.77000000 0.32000000
Auto
1
0.20000000
1
F
F
1
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.33924231 0.50945291 0.49305182
0.32595729 0.57895995 0.40945116
0.41685182 0.51024899 0.52028065
0.31190980 0.40827757 0.46692558
0.28926106 0.53442196 0.57782849
0.26490667 0.59499614 0.36336185
0.61946355 0.44721489 0.58625497
0.33617495 0.35720999 0.39387592
0.28970879 0.61746020 0.62366735
0.24952266 0.53594792 0.32456770
0.22410738 0.61213390 0.40978896
0.27289518 0.65092592 0.31726336
0.57892934 0.39946720 0.57321940
0.66807978 0.41508642 0.57556600
0.61665044 0.47102279 0.65475548
0.30824167 0.29419084 0.39215194
0.32936585 0.39285076 0.33010673
0.38986359 0.34259834 0.40202548
0.33699426 0.62611960 0.66048502
0.28403448 0.67399667 0.57720682
0.24805751 0.61723764 0.67140150
0.61453393 0.50439266 0.53999718
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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
191-->195: H radical away from DMDMOS, D
F
normal
400.00000000
644.87300000
0.00001000
38
10
40
-1
-1
57.00000000
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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
95
-5
2
400.00000000
T
F
0.00000000
0.00000006
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
98
80
80
196
160
160
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
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
2
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
122.72727273
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
95
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
22
4
ion
element
atomtype
Si 1
O 2
O 2
O 2
O 2
C 3
C 3
C 3
C 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
type
atomspertype
element
mass
valence
pseudopotential
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
13H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
20.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
4500.00000000
0.05000000 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.33924231 0.50945291 0.49305182
0.32595729 0.57895995 0.40945116
0.41685182 0.51024899 0.52028065
0.31190980 0.40827757 0.46692558
0.28926106 0.53442196 0.57782849
0.26490667 0.59499614 0.36336185
0.61946355 0.44721489 0.58625497
0.33617495 0.35720999 0.39387592
0.28970879 0.61746020 0.62366735
0.24952266 0.53594792 0.32456770
0.22410738 0.61213390 0.40978896
0.27289518 0.65092592 0.31726336
0.57892934 0.39946720 0.57321940
0.66807978 0.41508642 0.57556600
0.61665044 0.47102279 0.65475548
0.30824167 0.29419084 0.39215194
0.32936585 0.39285076 0.33010673
0.38986359 0.34259834 0.40202548
0.33699426 0.62611960 0.66048502
0.28403448 0.67399667 0.57720682
0.24805751 0.61723764 0.67140150
0.61453393 0.50439266 0.53999718
="total"> 3.03 3.11
-119.96310815
-119.89140650
-119.93920760
-118.85214757
-118.83133711
-118.84521075
-117.68194040
-117.62245062
-117.66211047
-117.39748620
-117.31703220
-117.37066820
-117.31586035
-117.23930930
-117.29034333
-117.30054347
-117.22638540
-117.27582411
-117.27291648
-117.19410639
-117.24664645
-117.27276481
-117.19490304
-117.24681089
-117.26685554
-117.18795823
-117.24055644
31626
-117.29871063
-117.21960831
-117.27234319
-117.29945027
-117.22040074
-117.27310043
-117.29965029
-117.22058663
-117.27329574
-117.29977279
-117.22071055
-117.27341871
-117.29985678
-117.22080004
-117.27350454