vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 05 13
23:27:50
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
240
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.41000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
412.31646513
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.89542236 0.51118029 0.44333870
0.57346728 0.85414258 0.33487126
0.43771050 0.56881022 0.43210977
0.81623850 0.40353826 0.53320390
0.53951220 0.58581206 0.54323570
0.04059534 0.62707731 0.89907634
0.57769253 0.67661732 0.87752658
0.24471919 0.88739948 0.77584911
0.09786704 0.58758388 0.82115770
0.84257467 0.58384638 0.31615172
0.91078378 0.52020727 0.93009823
0.42378980 0.26570071 0.52240259
0.99076851 0.38242430 0.64987334
0.29919497 0.52527622 0.58938690
0.43273628 0.32028453 0.21813038
0.79501274 0.04258010 0.14936409
0.95458907 0.64960095 0.67476377
0.72599854 0.95863141 0.35389416
0.50675731 0.93989221 0.02624029
0.13076155 0.14626131 0.20038507
0.79005173 0.77687065 0.42944775
0.78383331 0.78565587 0.60844136
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
3 3 1
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.33333333 0.33333333 0.00000000
-0.33333333 0.33333333 0.00000000
0.11111111
0.22222222
0.22222222
0.22222222
0.22222222
No title
F
normal
400.00000000
605.39200000
0.00001000
38
10
102
-1
-1
170.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-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
240
-5
2
400.00000000
T
F
0.00000000
0.00000002
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
24
24
90
48
48
180
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
1.41000000 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
6
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000
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
11.24499450
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
240
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
3
ion
element
atomtype
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 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
H 3
H 3
type
atomspertype
element
mass
valence
pseudopotential
6Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
14O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
2H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
4.73727000 0.00000000 0.00000000
0.00000000 4.73727000 0.00000000
0.00000000 0.00000000 18.37276000
412.31646513
0.21109204 0.00000000 0.00000000
0.00000000 0.21109204 0.00000000
0.00000000 0.00000000 0.05442840
0.89542236 0.51118029 0.44333870
0.57346728 0.85414258 0.33487126
0.43771050 0.56881022 0.43210977
0.81623850 0.40353826 0.53320390
0.53951220 0.58581206 0.54323570
0.04059534 0.62707731 0.89907634
0.57769253 0.67661732 0.87752658
0.24471919 0.88739948 0.77584911
0.09786704 0.58758388 0.82115770
0.84257467 0.58384638 0.31615172
0.91078378 0.52020727 0.93009823
0.42378980 0.26570071 0.52240259
0.99076851 0.38242430 0.64987334
0.29919497 0.52527622 0.58938690
0.43273628 0.32028453 0.21813038
0.79501274 0.04258010 0.14936409
0.95458907 0.64960095 0.67476377
0.72599854 0.95863141 0.35389416
0.50675731 0.93989221 0.02624029
0.13076155 0.14626131 0.20038507
0.79005173 0.77687065 0.42944775
0.78383331 0.78565587 0.60844136
333.57168661
1836.26141011
-17559.58859943
752.69780225
14269.25296877
-14517.83836857
0.00572735
59.76413914
17435.26881048
2609.39557670
2609.38984936
2609.39366759
570.58256845
570.57889165
570.58134285
129.11956719
129.13398551
129.12437330
88.26998326
88.28838042
88.27611565
86.31187849
86.33327838
86.31901179
63.80675754
63.82206513
63.81186007
-184.49332894
-184.47961872
-184.48875887
58.24492287
58.25747812
58.24910796