vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 02 16
00:22:35
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.41000000 0.75000000 0.77000000 0.32000000 0.73000000
Auto
1
0.20000000
1
F
F
1
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
3375.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.57755280 0.46203173 0.47959698
0.31632755 0.51906382 0.45294936
0.64489504 0.36003491 0.41981436
0.61784965 0.45147930 0.61149643
0.59640912 0.59810633 0.41304388
0.58587779 0.68003902 0.47538311
0.68020560 0.70437325 0.51114724
0.74507571 0.63733531 0.46728717
0.69506436 0.60530334 0.38419424
0.53119789 0.59863805 0.33479816
0.31004052 0.59289924 0.51523696
0.24264085 0.45686519 0.46128929
0.60043845 0.52203975 0.67613887
0.60227991 0.36356740 0.64991458
0.73879272 0.34564212 0.43563465
0.61677027 0.34084450 0.32913969
0.55977301 0.73589275 0.43467651
0.53673263 0.66997771 0.52876816
0.69746002 0.77319478 0.49215542
0.68407059 0.70180452 0.58434770
0.81044826 0.66709089 0.45204625
0.75748133 0.58044849 0.51225508
0.72279563 0.54421881 0.35458972
0.69902665 0.65738682 0.33163363
0.53937804 0.66132487 0.29654511
0.46123446 0.59428271 0.35659930
0.54392380 0.54298958 0.28866608
0.30372316 0.57325741 0.58510515
0.24917956 0.62478505 0.49763838
0.36338910 0.64262166 0.50932042
0.18225426 0.49339587 0.44512464
0.23619100 0.43190228 0.53037740
0.25138075 0.39968698 0.41488580
0.53100767 0.52182274 0.70190212
0.61395566 0.58811624 0.64743943
0.64505748 0.51396455 0.73452871
0.61575824 0.31145905 0.59993961
0.53311326 0.35487186 0.67483025
0.64777436 0.35268154 0.70697451
0.78232240 0.38498578 0.39020866
0.75384323 0.27403618 0.42557167
0.75497650 0.36324554 0.50516760
0.54481622 0.35347430 0.32180640
0.62816088 0.26963387 0.31441008
0.65311651 0.38071659 0.27838244
0.37351533 0.48475042 0.46258177
0.46628670 0.33820977 0.48661999
0.45889345 0.39612974 0.45796979
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
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
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
82
-1
-1
114.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00000000
0.00000003
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
80
80
80
160
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
1.41000000 0.75000000 0.77000000 0.32000000 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
1
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 14.00100000 12.01100000 1.00000000 16.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 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
42.18750000
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
60
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
48
5
ion
element
atomtype
Sn 1
N 2
N 2
N 2
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
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
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
O 5
type
atomspertype
element
mass
valence
pseudopotential
1Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
3N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
12C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
31H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
1O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
3375.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.57755280 0.46203173 0.47959698
0.31632755 0.51906382 0.45294936
0.64489504 0.36003491 0.41981436
0.61784965 0.45147930 0.61149643
0.59640912 0.59810633 0.41304388
0.58587779 0.68003902 0.47538311
0.68020560 0.70437325 0.51114724
0.74507571 0.63733531 0.46728717
0.69506436 0.60530334 0.38419424
0.53119789 0.59863805 0.33479816
0.31004052 0.59289924 0.51523696
0.24264085 0.45686519 0.46128929
0.60043845 0.52203975 0.67613887
0.60227991 0.36356740 0.64991458
0.73879272 0.34564212 0.43563465
0.61677027 0.34084450 0.32913969
0.55977301 0.73589275 0.43467651
0.53673263 0.66997771 0.52876816
0.69746002 0.77319478 0.49215542
0.68407059 0.70180452 0.58434770
0.81044826 0.66709089 0.45204625
0.75748133 0.58044849 0.51225508
0.72279563 0.54421881 0.35458972
0.69902665 0.65738682 0.33163363
0.53937804 0.66132487 0.29654511
0.46123446 0.59428271 0.35659930
0.54392380 0.54298958 0.28866608
0.30372316 0.57325741 0.58510515
0.24917956 0.62478505 0.49763838
0.36338910 0.64262166 0.50932042
0.18225426 0.49339587 0.44512464
0.23619100 0.43190228 0.53037740
0.25138075 0.39968698 0.41488580
0.53100767 0.52182274 0.70190212
0.61395566 0.58811624 0.64743943
0.64505748 0.51396455 0.73452871
0.61575824 0.31145905 0.59993961
0.53311326 0.35487186 0.67483025
0.64777436 0.35268154 0.70697451
0.78232240 0.38498578 0.39020866
0.75384323 0.27403618 0.42557167
0.75497650 0.36324554 0.50516760
0.54481622 0.35347430 0.32180640
0.62816088 0.26963387 0.31441008
0.65311651 0.38071659 0.27838244
0.37351533 0.48475042 0.46258177
0.46628670 0.33820977 0.48661999
0.45889345 0.39612974 0.45796979
16.54295032
8675.73894089
-12646.25355397
375.03971198
3898.64911838
-3948.35986481
0.10006612
-884.49118076
5271.15696913
758.12315726
758.02309114
758.08980189
-7.69277673
-7.70437640
-7.69664328
-264.44286703
-264.46048600
-264.44874002
-284.90635699
-284.92772236
-284.91347878
-285.70039106
-285.71875038
-285.70651083
-261.22690501
-261.24261519
-261.23214174
-257.47244892
-257.49655713
-257.48048499
-256.53670141
-256.56178739
-256.54506340
-256.40512246
-256.43026885
-256.41350459
-256.37936662
-256.40290635
-256.38721320
-256.35365511
-256.37935516
-256.36222179
-256.34660451
-256.37078256
-256.35466386
-256.33419808
-256.35881702
-256.34240439
-256.34006953
-256.36408889
-256.34807599
-256.34632144
-256.37093193
-256.35452494
-256.35418959
-256.37808280
-256.36215399
-256.36250735
-256.38677271
-256.37059580
-256.36631355
-256.39046245
-256.37436318
-256.36874993
-256.39287184
-256.37679057
-256.36965198
-256.39369429
-256.37766609
-256.37027627
-256.39431227
-256.37828827
-256.37047905
-256.39453105
-256.37849638
-256.37063645
-256.39471456
-256.37866249
-256.37069902
-256.39475902
-256.37871902
-256.37071647
-256.39478889
-256.37874061
-256.37072799
-256.39479978
-256.37875192
16.54295032
8675.73894089
-13145.91170009
399.40761870
9325.50908820
-9379.41148217
0.02406590
-1419.42718386
5271.15696913
-256.37073298
-256.39479888
-256.37875494
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
3375.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.06666667 0.00000000
0.00000000 0.00000000 0.06666667
0.57755280 0.46203173 0.47959698
0.31632755 0.51906382 0.45294936
0.64489504 0.36003491 0.41981436
0.61784965 0.45147930 0.61149643
0.59640912 0.59810633 0.41304388
0.58587779 0.68003902 0.47538311
0.68020560 0.70437325 0.51114724
0.74507571 0.63733531 0.46728717
0.69506436 0.60530334 0.38419424
0.53119789 0.59863805 0.33479816
0.31004052 0.59289924 0.51523696
0.24264085 0.45686519 0.46128929
0.60043845 0.52203975 0.67613887
0.60227991 0.36356740 0.64991458
0.73879272 0.34564212 0.43563465
0.61677027 0.34084450 0.32913969
0.55977301 0.73589275 0.43467651
0.53673263 0.66997771 0.52876816
0.69746002 0.77319478 0.49215542
0.68407059 0.70180452 0.58434770
0.81044826 0.66709089 0.45204625
0.75748133 0.58044849 0.51225508
0.72279563 0.54421881 0.35458972
0.69902665 0.65738682 0.33163363
0.53937804 0.66132487 0.29654511
0.46123446 0.59428271 0.35659930
0.54392380 0.54298958 0.28866608
0.30372316 0.57325741 0.58510515
0.24917956 0.62478505 0.49763838
0.36338910 0.64262166 0.50932042
0.18225426 0.49339587 0.44512464
0.23619100 0.43190228 0.53037740
0.25138075 0.39968698 0.41488580
0.53100767 0.52182274 0.70190212
0.61395566 0.58811624 0.64743943
0.64505748 0.51396455 0.73452871
0.61575824 0.31145905 0.59993961
0.53311326 0.35487186 0.67483025
0.64777436 0.35268154 0.70697451
0.78232240 0.38498578 0.39020866
0.75384323 0.27403618 0.42557167
0.75497650 0.36324554 0.50516760
0.54481622 0.35347430 0.32180640
0.62816088 0.26963387 0.31441008
0.65311651 0.38071659 0.27838244
0.37351533 0.48475042 0.46258177
0.46628670 0.33820977 0.48661999
0.45889345 0.39612974 0.45796979
0.20572731 0.36435725 0.01618965
0.29839445 0.37387432 -0.21569320
-0.08466783 0.03135837 0.05925165
-0.05558389 0.01178841 -0.03227936
-0.01215420 0.04984993 -0.00884244
-0.01535571 -0.03826558 0.01614815
-0.03457914 -0.03786661 -0.00322686
-0.03841843 -0.02435342 0.01153745
-0.02335667 -0.03665606 0.01457546
-0.00613173 -0.02143384 0.01115547
0.09451553 -0.44695078 -0.38873598
0.46179202 0.00517200 -0.05337272
-0.00637049 -0.05307107 -0.06982176
-0.00950642 0.00761954 -0.01754788
-0.01190319 -0.01879293 -0.00944858
0.05891406 -0.04767343 0.03103794
0.01294861 -0.10985838 0.01305426
-0.00628848 0.00437104 0.03311957
-0.02578348 -0.05652203 -0.00595654
-0.00848474 -0.00233818 -0.01678153
-0.06404539 -0.04037722 -0.01811077
-0.00403730 0.01173067 0.01267553
-0.01248934 -0.06108930 0.01167803
-0.07607670 -0.06160882 0.05775976
-0.01385331 -0.05537473 0.05243618
-0.01090218 -0.00103958 -0.06243083
-0.04900565 0.00454980 -0.02857816
0.08287876 -0.22899661 0.65399534
-1.13197113 1.00686598 -0.03742459
0.21483067 -0.15880727 -0.18208161
-0.62001398 -0.00739484 -0.17379141
-0.16382272 -0.26066722 0.13727380
-0.06517036 0.37322681 0.27210411
0.00436823 0.01316479 0.02326488
-0.01156340 -0.02594394 -0.01210359
-0.02557506 -0.01453266 -0.06733954
-0.00696591 -0.02044320 0.05015408
0.00023079 -0.05987603 0.05004250
-0.00543930 -0.01212366 -0.00261691
0.10427417 -0.08593272 0.05017339
0.18313178 0.03865194 0.00755512
0.10496454 -0.04130212 -0.10080784
0.05672331 -0.02359703 -0.01332944
0.04958786 -0.08423678 -0.12976853
0.03315360 -0.04975010 -0.09025376
0.45381210 -0.47796892 -0.01888067
-0.01361885 -0.00925459 -0.05032631
0.19288719 0.37751880 0.22436849
-0.64642391 -1.82734840 -0.30532756
-1.82734841 -2.86689101 -0.18430167
-0.30532756 -0.18430167 -2.28132292