vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2023 08 27
10:32:14
test-3 for amd-4 VASP MD nPT, job 2402
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
0
0.00001000
-0.02000000
1000
3
0
100
400.00000000
2.00000000
573.00000000
1.11000000 0.73000000 0.77000000 0.32000000
F
1
0.20000000
-1
F
F
F
1
T
0
3
50.00000000 50.00000000 50.00000000 50.00000000
10.00000000
9.93999841 0.38109210 -0.19006546
-0.47256115 9.65087036 -0.51951975
0.34110383 0.55538206 13.67665072
1317.93518701
0.10036921 0.00476946 -0.00269695
-0.00403481 0.10319985 -0.00409011
0.00124157 0.00398642 0.07292447
0.47398615 0.03062910 0.08131665
0.23318988 0.02778392 0.45152905
0.38911450 0.30311086 0.20182091
0.15744107 0.27835294 0.32792471
0.47613400 0.01368418 0.58742116
0.21567373 0.02420335 0.96193404
0.40243490 0.25094501 0.70657688
0.14370736 0.26503767 0.81960645
0.47479223 0.54303387 0.06389928
0.21883208 0.53971973 0.44790093
0.41988296 0.77062057 0.19965723
0.17522556 0.78936345 0.32427321
0.45780062 0.51666056 0.58331252
0.20977413 0.51541145 0.95555991
0.38558747 0.77170148 0.71028843
0.13931145 0.76813820 0.82960078
0.96181934 0.04880594 0.07662586
0.71712268 0.03250730 0.45027568
0.89215304 0.28107314 0.21303596
0.65295681 0.27625806 0.33206745
0.97173536 0.03105352 0.56510041
0.72711959 0.04522216 0.95229984
0.89871763 0.27073716 0.69567749
0.66758060 0.27583017 0.82972776
0.97537899 0.51968085 0.08664916
0.71275314 0.53099574 0.44651918
0.91507700 0.79026542 0.20125048
0.65932458 0.78149851 0.32145628
0.95098863 0.52508530 0.57286636
0.73444327 0.53014126 0.94148860
0.89654517 0.79522220 0.69829902
0.65247454 0.79139956 0.82860881
0.43471984 0.46055192 0.17274570
0.24051152 0.18776748 0.41839184
0.43211416 0.19387860 0.11263983
0.17522252 0.44448723 0.35566740
0.22910241 0.26606451 0.21963868
0.11938544 0.00626908 0.05772158
0.36580479 0.50389198 0.98163026
0.43390903 0.41317661 0.67229846
0.20307735 0.17029695 0.91065984
0.46287529 0.17650297 0.60659373
0.16310415 0.41881608 0.86219179
0.23724696 0.24284570 0.71798072
0.12399289 0.01478357 0.53101222
0.35508629 0.47784872 0.49300584
0.43433634 0.93195107 0.16775221
0.24751962 0.69914811 0.41371740
0.46824793 0.69861705 0.09696972
0.19273294 0.94517822 0.34454936
0.27048477 0.74412065 0.23297575
0.51574541 0.72090096 0.28509864
0.12427988 0.48522484 0.05361845
0.36467675 0.98955252 0.99415602
0.39162594 0.93092088 0.67620727
0.17072194 0.67020994 0.92296714
0.44612501 0.67141723 0.62231677
0.16874053 0.91970441 0.86544817
0.23578727 0.71467464 0.74058104
0.49819364 0.75197270 0.80454925
0.10494738 0.54714427 0.53609162
0.37089982 0.95554976 0.49527253
0.91703973 0.43188995 0.17730114
0.70320078 0.19963161 0.43721328
0.94928006 0.20793963 0.11589784
0.69069869 0.43991229 0.34372835
0.74012514 0.22534455 0.23926055
0.62441739 0.01722405 0.05327026
0.89423622 0.49704206 0.97338515
0.93429550 0.43199168 0.67222046
0.72043144 0.20352725 0.93117560
0.93886008 0.18845716 0.59266671
0.70124701 0.44097918 0.83721249
0.74953309 0.22358692 0.72963189
0.99515433 0.22764695 0.78555988
0.63006612 0.98762903 0.56143726
0.85979346 0.47794761 0.48314902
0.90845194 0.94344978 0.15900360
0.69360635 0.69575863 0.41809548
0.96745779 0.68467896 0.11639947
0.65288336 0.94399765 0.35815649
0.76366614 0.76659480 0.22989653
0.63013736 0.49964135 0.03513258
0.87352121 0.01195498 0.97611712
0.95415624 0.94122654 0.65878767
0.70913429 0.68570126 0.90234182
0.89305595 0.68513520 0.60973853
0.67270062 0.96087932 0.85754720
0.74168122 0.79794214 0.72410586
0.98016295 0.76266910 0.80495059
0.59633409 0.48714656 0.52127020
0.87469898 0.97450892 0.47546444
0.47698986 0.24195389 0.31347126
0.48879163 0.22021996 0.81690700
0.98308447 0.23137733 0.32221938
0.99632126 0.73977763 0.31744385
0.47235354 0.13694359 0.30025758
0.42967305 0.28305219 0.38191141
0.49819556 0.11011640 0.83849722
0.42705086 0.25606011 0.87628425
0.97106439 0.10897860 0.32057721
0.93177006 0.28139036 0.37940528
0.96790467 0.63875044 0.33178108
0.96763561 0.79851008 0.37691041
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
2 2 1
0.00000000 0.00000000 0.00000000
0.50000000 -0.00000000 0.00000000
-0.00000000 0.50000000 -0.00000000
-0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 -0.00000000 0.00000000
-0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
0.25000000
0.25000000
0.25000000
0.25000000
test-3 for amd-4 VASP MD nPT, job 2402
F
normal
400.00000000
644.87300000
0.00001000
38
11
315
-1
-1
512.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00100000
0.00000001
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
50
48
70
100
96
140
F
1000
0
3
3
0.00000000
-0.02000000
0
2.00000000
-3.00000000
1.00000000
573.00000000
573.00000000
100
1
256
10.00000000
0
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
15
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
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
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
7.60347223
1.00000000
F
F
F
F
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
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
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
1
F
F
104
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
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
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
32Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
60O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
8H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
9.93999841 0.38109210 -0.19006546
-0.47256115 9.65087036 -0.51951975
0.34110383 0.55538206 13.67665072
1317.93518701
0.10036921 0.00476946 -0.00269695
-0.00403481 0.10319985 -0.00409011
0.00124157 0.00398642 0.07292447
0.47398615 0.03062910 0.08131665
0.23318988 0.02778392 0.45152905
0.38911450 0.30311086 0.20182091
0.15744107 0.27835294 0.32792471
0.47613400 0.01368418 0.58742116
0.21567373 0.02420335 0.96193404
0.40243490 0.25094501 0.70657688
0.14370736 0.26503767 0.81960645
0.47479223 0.54303387 0.06389928
0.21883208 0.53971973 0.44790093
0.41988296 0.77062057 0.19965723
0.17522556 0.78936345 0.32427321
0.45780062 0.51666056 0.58331252
0.20977413 0.51541145 0.95555991
0.38558747 0.77170148 0.71028843
0.13931145 0.76813820 0.82960078
0.96181934 0.04880594 0.07662586
0.71712268 0.03250730 0.45027568
0.89215304 0.28107314 0.21303596
0.65295681 0.27625806 0.33206745
0.97173536 0.03105352 0.56510041
0.72711959 0.04522216 0.95229984
0.89871763 0.27073716 0.69567749
0.66758060 0.27583017 0.82972776
0.97537899 0.51968085 0.08664916
0.71275314 0.53099574 0.44651918
0.91507700 0.79026542 0.20125048
0.65932458 0.78149851 0.32145628
0.95098863 0.52508530 0.57286636
0.73444327 0.53014126 0.94148860
0.89654517 0.79522220 0.69829902
0.65247454 0.79139956 0.82860881
0.43471984 0.46055192 0.17274570
0.24051152 0.18776748 0.41839184
0.43211416 0.19387860 0.11263983
0.17522252 0.44448723 0.35566740
0.22910241 0.26606451 0.21963868
0.11938544 0.00626908 0.05772158
0.36580479 0.50389198 0.98163026
0.43390903 0.41317661 0.67229846
0.20307735 0.17029695 0.91065984
0.46287529 0.17650297 0.60659373
0.16310415 0.41881608 0.86219179
0.23724696 0.24284570 0.71798072
0.12399289 0.01478357 0.53101222
0.35508629 0.47784872 0.49300584
0.43433634 0.93195107 0.16775221
0.24751962 0.69914811 0.41371740
0.46824793 0.69861705 0.09696972
0.19273294 0.94517822 0.34454936
0.27048477 0.74412065 0.23297575
0.51574541 0.72090096 0.28509864
0.12427988 0.48522484 0.05361845
0.36467675 0.98955252 0.99415602
0.39162594 0.93092088 0.67620727
0.17072194 0.67020994 0.92296714
0.44612501 0.67141723 0.62231677
0.16874053 0.91970441 0.86544817
0.23578727 0.71467464 0.74058104
0.49819364 0.75197270 0.80454925
0.10494738 0.54714427 0.53609162
0.37089982 0.95554976 0.49527253
0.91703973 0.43188995 0.17730114
0.70320078 0.19963161 0.43721328
0.94928006 0.20793963 0.11589784
0.69069869 0.43991229 0.34372835
0.74012514 0.22534455 0.23926055
0.62441739 0.01722405 0.05327026
0.89423622 0.49704206 0.97338515
0.93429550 0.43199168 0.67222046
0.72043144 0.20352725 0.93117560
0.93886008 0.18845716 0.59266671
0.70124701 0.44097918 0.83721249
0.74953309 0.22358692 0.72963189
0.99515433 0.22764695 0.78555988
0.63006612 0.98762903 0.56143726
0.85979346 0.47794761 0.48314902
0.90845194 0.94344978 0.15900360
0.69360635 0.69575863 0.41809548
0.96745779 0.68467896 0.11639947
0.65288336 0.94399765 0.35815649
0.76366614 0.76659480 0.22989653
0.63013736 0.49964135 0.03513258
0.87352121 0.01195498 0.97611712
0.95415624 0.94122654 0.65878767
0.70913429 0.68570126 0.90234182
0.89305595 0.68513520 0.60973853
0.67270062 0.96087932 0.85754720
0.74168122 0.79794214 0.72410586
0.98016295 0.76266910 0.80495059
0.59633409 0.48714656 0.52127020
0.87469898 0.97450892 0.47546444
0.47698986 0.24195389 0.31347126
0.48879163 0.22021996 0.81690700
0.98308447 0.23137733 0.32221938
0.99632126 0.73977763 0.31744385
0.47235354 0.13694359 0.30025758
0.42967305 0.28305219 0.38191141
0.49819556 0.11011640 0.83849722
0.42705086 0.25606011 0.87628425
0.97106439 0.10897860 0.32057721
0.93177006 0.28139036 0.37940528
0.96790467 0.63875044 0.33178108
0.96763561 0.79851008 0.37691041
0.00050320 -0.00004049 0.00043165
0.00005502 -0.00032838 -0.00025683
-0.00014579 0.00105294 -0.00014231
-0.00062480 0.00106495 0.00036596
-0.00046231 -0.00068230 0.00026755
0.00019052 0.00036267 -0.00102542
-0.00096059 0.00131010 0.00022957
-0.00091400 -0.00093962 0.00060291
0.00215967 -0.00011349 -0.00046892
0.00097425 -0.00223686 0.00029121
-0.00048817 -0.00009047 -0.00081323
0.00058356 -0.00068761 0.00084999
-0.00027656 0.00104701 0.00007070
0.00039480 -0.00015049 0.00051745
-0.00149330 0.00034826 0.00004745
0.00046477 0.00062638 0.00096254
0.00064844 -0.00067677 -0.00037118
-0.00056771 -0.00073687 0.00114705
0.00005014 0.00034711 -0.00096016
-0.00092260 0.00061204 -0.00019358
0.00086685 -0.00092225 -0.00055081
-0.00135120 -0.00038382 -0.00015212
-0.00033235 0.00093181 -0.00082462
0.00000740 0.00055563 0.00057000
0.00016392 0.00166971 0.00112505
0.00155502 0.00017032 -0.00124368
-0.00037315 0.00224408 0.00028180
0.00108352 -0.00047965 0.00028716
0.00074289 -0.00015538 0.00033969
0.00081953 0.00046131 -0.00084923
0.00060954 -0.00018537 -0.00000787
-0.00070065 -0.00005892 0.00003847
-0.00140573 0.00063282 -0.00057553
0.00113564 -0.00053595 0.00037951
-0.00004101 0.00113405 0.00055764
-0.00045099 -0.00051366 -0.00084384
0.00047715 0.00107978 0.00081210
-0.00081239 -0.00020276 0.00216196
0.00005511 0.00047484 0.00038438
0.00023236 -0.00198380 0.00033815
-0.00204403 -0.00013831 0.00002495
-0.00081243 -0.00106080 -0.00003806
0.00090860 -0.00094565 0.00011380
0.00013737 0.00001038 0.00009142
0.00031656 -0.00099668 0.00073662
0.00008950 -0.00064733 -0.00017298
0.00062203 0.00258286 -0.00046807
-0.00062067 0.00195431 -0.00080323
-0.00019310 -0.00053308 0.00042676
-0.00124395 0.00018640 0.00154588
0.00033235 -0.00021842 -0.00070418
0.00160564 0.00031633 0.00052728
-0.00223692 -0.00062818 -0.00055925
-0.00018611 0.00060397 -0.00055329
0.00142868 -0.00014564 -0.00137805
-0.00113963 0.00012538 -0.00174231
-0.00052330 -0.00065989 -0.00067662
0.00016988 -0.00024420 -0.00065443
0.00005997 -0.00161916 0.00071974
-0.00038159 -0.00003480 -0.00020858
-0.00173877 0.00085682 -0.00068957
0.00070090 -0.00020730 -0.00013414
-0.00232748 -0.00017826 -0.00052678
0.00103985 0.00117382 0.00138111
-0.00002948 -0.00041759 -0.00023615
0.00050026 0.00107456 -0.00005894
0.00073880 -0.00029630 0.00098569
-0.00052367 0.00018887 -0.00046169
0.00138516 0.00055980 0.00029216
-0.00010139 -0.00084663 0.00154854
0.00115272 -0.00012821 -0.00045561
0.00153513 0.00000872 0.00086225
0.00069301 0.00126526 -0.00079635
0.00244144 0.00007918 0.00045371
0.00148819 0.00005637 0.00000515
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