vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 19
09:00:18
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
183
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.45000000 0.73000000 1.11000000 0.75000000 0.77000000 0.32000000
Auto
1
0.20000000
1
F
F
1
23.46002000 0.00000000 0.00000000
0.00000000 10.57808000 0.00000000
0.00000000 1.64321125 10.11785387
2510.86653197
0.04262571 0.00000000 0.00000000
0.00000000 0.09453511 -0.01535317
0.00000000 0.00000000 0.09883519
0.17311823 0.12363639 0.33796553
0.62916063 0.46699706 0.53205053
0.28726182 0.81429540 0.49372266
0.35106483 0.45737567 0.07228412
0.32350053 0.13615866 0.11033595
0.53453581 0.49409936 0.48273261
0.51409773 0.17760978 0.03691851
0.24913279 0.35349960 0.34297960
0.17086412 0.10973143 0.84934172
0.60348197 0.43115142 0.53575167
0.36666857 0.15304932 0.96171589
0.36653385 0.41819036 0.62644639
0.26657008 0.18478317 0.64406851
0.49983999 0.37634834 0.89717517
0.49785792 0.12192599 0.68638345
0.24258890 0.38282907 0.83356764
0.17209872 0.61934603 0.35605732
0.56680117 0.78984142 0.13924163
0.39444603 0.63427480 0.33651823
0.39841882 0.98694989 0.12086734
0.26685500 0.70252651 0.17392829
0.48813127 0.86141542 0.31150224
0.54317619 0.65711564 0.96415323
0.24262043 0.87743665 0.34912583
0.17074376 0.62346462 0.85333695
0.58089636 0.92284627 0.63688054
0.39698308 0.70001981 0.79904577
0.36745348 0.90146959 0.67801657
0.27528663 0.67219770 0.63550590
0.47150173 0.88444565 0.83182342
0.49039946 0.68654483 0.66034702
0.24813748 0.87430009 0.85380858
0.22676007 0.18458116 0.47927437
0.60133043 0.27751695 0.35087654
0.49762216 0.20316336 0.56582985
0.29052444 0.40891977 0.02146024
0.25011031 0.90077764 0.98432278
0.41959363 0.43968378 0.49236046
0.61894934 0.04016961 0.06707968
0.17879022 0.44554056 0.43640656
0.30015292 0.24664887 0.24098906
0.34748021 0.20940800 0.07698115
0.51825222 0.50025473 0.89250577
0.21433194 0.26440433 0.23476180
0.22312317 0.04162574 0.21911101
0.46849636 0.24237084 0.47950453
0.44913806 0.07161683 0.22139670
0.32540181 0.52551522 0.28379026
0.24670364 0.16858646 0.97447864
0.55973630 0.39136399 0.56940675
0.49894182 0.08480835 0.73405950
0.30034432 0.35685712 0.53580744
0.33290548 0.09502648 0.59262560
0.37277789 0.72020769 0.56588133
0.56741431 0.10886003 0.54498714
0.17769663 0.44233516 0.93402477
0.31778423 0.26010824 0.78162048
0.44047150 0.30662371 0.73460254
0.56031838 0.31633688 0.74450491
0.20924739 0.26630960 0.73614124
0.21616669 0.03503514 0.72282276
0.55434805 0.46714272 0.73746381
0.44438904 0.02054514 0.69130901
0.31637583 0.51191750 0.77233718
0.22520758 0.68175565 0.47360526
0.47822766 0.91218662 0.99865577
0.46225914 0.67970020 0.47943169
0.30455031 0.94019709 0.02338403
0.34045421 0.60455455 0.03540230
0.41497108 0.90219714 0.50149629
0.57765545 0.75330529 0.20777285
0.18179477 0.93545054 0.44326191
0.31919132 0.75960959 0.27369781
0.41108106 0.83878718 0.24600149
0.54017743 0.75031183 0.30879718
0.21034701 0.76188207 0.22635589
0.22182577 0.53686239 0.22049592
0.56908116 0.98883094 0.25331761
0.48940742 0.42913629 0.28082703
0.30248651 0.97532915 0.27683827
0.22955124 0.68556533 0.97266601
0.53121580 0.85671237 0.52940597
0.44313089 0.71183952 0.90837774
0.30322126 0.86562804 0.53428597
0.34315140 0.60587270 0.53649555
0.39812357 0.93458859 0.93712454
0.57949658 0.57328153 0.55466746
0.17992718 0.94409786 0.93534184
0.32246220 0.77001346 0.77123866
0.42951750 0.77910746 0.69786306
0.54537441 0.77735724 0.75808713
0.20908682 0.76787832 0.73084880
0.21518035 0.53661043 0.72413812
0.54338037 0.01178748 0.77510275
0.44836137 0.53997369 0.68778257
0.32154888 0.03161795 0.81122870
0.78018762 0.07917231 0.51946542
0.76439763 0.64109716 0.34247495
0.98399342 0.65820826 0.98897155
0.71457444 0.66143219 0.67955292
0.88612707 0.66975073 0.49315149
0.76256750 0.67489231 0.17944598
0.72768905 0.85938045 0.08581206
0.86133614 0.02833127 0.77422038
0.65789518 0.72531325 0.68646240
0.79053665 0.56028098 0.87173038
0.83028908 0.70606636 0.56727749
0.88764761 0.55720727 0.64391402
0.91375623 0.57345943 0.39723773
0.93797601 0.87465874 0.44845497
0.85210435 0.79304461 0.32254673
0.79039511 0.41492944 0.24039914
0.67317963 0.56857851 0.36687102
0.86997803 0.19994787 0.47656757
0.81229852 0.95909807 0.40880869
0.91510719 0.20213822 0.33868585
0.88003253 0.28358609 0.73655355
0.80642582 0.07353676 0.82354057
0.93656971 0.09117967 0.78583259
0.79727893 0.31585391 0.40352334
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
1 2 2
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 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
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
492
-1
-1
819.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000 -0.00050000 -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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
183
-5
2
400.00000000
T
F
0.00000000
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
120
54
50
240
108
100
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
1.45000000 0.73000000 1.11000000 0.75000000 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
91.22400000 16.00000000 28.08500000 14.00100000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 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
12.55433266
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
183
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
120
6
ion
element
atomtype
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 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
Si 3
N 4
C 5
C 5
C 5
C 5
C 5
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
32Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005
65O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
5C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
16H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
23.46002000 0.00000000 0.00000000
0.00000000 10.57808000 0.00000000
0.00000000 1.64321125 10.11785387
2510.86653197
0.04262571 0.00000000 0.00000000
0.00000000 0.09453511 -0.01535317
0.00000000 0.00000000 0.09883519
0.17311823 0.12363639 0.33796553
0.62916063 0.46699706 0.53205053
0.28726182 0.81429540 0.49372266
0.35106483 0.45737567 0.07228412
0.32350053 0.13615866 0.11033595
0.53453581 0.49409936 0.48273261
0.51409773 0.17760978 0.03691851
0.24913279 0.35349960 0.34297960
0.17086412 0.10973143 0.84934172
0.60348197 0.43115142 0.53575167
0.36666857 0.15304932 0.96171589
0.36653385 0.41819036 0.62644639
0.26657008 0.18478317 0.64406851
0.49983999 0.37634834 0.89717517
0.49785792 0.12192599 0.68638345
0.24258890 0.38282907 0.83356764
0.17209872 0.61934603 0.35605732
0.56680117 0.78984142 0.13924163
0.39444603 0.63427480 0.33651823
0.39841882 0.98694989 0.12086734
0.26685500 0.70252651 0.17392829
0.48813127 0.86141542 0.31150224
0.54317619 0.65711564 0.96415323
0.24262043 0.87743665 0.34912583
0.17074376 0.62346462 0.85333695
0.58089636 0.92284627 0.63688054
0.39698308 0.70001981 0.79904577
0.36745348 0.90146959 0.67801657
0.27528663 0.67219770 0.63550590
0.47150173 0.88444565 0.83182342
0.49039946 0.68654483 0.66034702
0.24813748 0.87430009 0.85380858
0.22676007 0.18458116 0.47927437
0.60133043 0.27751695 0.35087654
0.49762216 0.20316336 0.56582985
0.29052444 0.40891977 0.02146024
0.25011031 0.90077764 0.98432278
0.41959363 0.43968378 0.49236046
0.61894934 0.04016961 0.06707968
0.17879022 0.44554056 0.43640656
0.30015292 0.24664887 0.24098906
0.34748021 0.20940800 0.07698115
0.51825222 0.50025473 0.89250577
0.21433194 0.26440433 0.23476180
0.22312317 0.04162574 0.21911101
0.46849636 0.24237084 0.47950453
0.44913806 0.07161683 0.22139670
0.32540181 0.52551522 0.28379026
0.24670364 0.16858646 0.97447864
0.55973630 0.39136399 0.56940675
0.49894182 0.08480835 0.73405950
0.30034432 0.35685712 0.53580744
0.33290548 0.09502648 0.59262560
0.37277789 0.72020769 0.56588133
0.56741431 0.10886003 0.54498714
0.17769663 0.44233516 0.93402477
0.31778423 0.26010824 0.78162048
0.44047150 0.30662371 0.73460254
0.56031838 0.31633688 0.74450491
0.20924739 0.26630960 0.73614124
0.21616669 0.03503514 0.72282276
0.55434805 0.46714272 0.73746381
0.44438904 0.02054514 0.69130901
0.31637583 0.51191750 0.77233718
0.22520758 0.68175565 0.47360526
0.47822766 0.91218662 0.99865577
0.46225914 0.67970020 0.47943169
0.30455031 0.94019709 0.02338403
0.34045421 0.60455455 0.03540230
0.41497108 0.90219714 0.50149629
0.57765545 0.75330529 0.20777285
0.18179477 0.93545054 0.44326191
0.31919132 0.75960959 0.27369781
0.41108106 0.83878718 0.24600149
0.54017743 0.75031183 0.30879718
0.21034701 0.76188207 0.22635589
0.22182577 0.53686239 0.22049592
0.56908116 0.98883094 0.25331761
0.48940742 0.42913629 0.28082703
0.30248651 0.97532915 0.27683827
0.22955124 0.68556533 0.97266601
0.53121580 0.85671237 0.52940597
0.44313089 0.71183952 0.90837774
0.30322126 0.86562804 0.53428597
0.34315140 0.60587270 0.53649555
0.39812357 0.93458859 0.93712454
0.57949658 0.57328153 0.55466746
0.17992718 0.94409786 0.93534184
0.32246220 0.77001346 0.77123866
0.42951750 0.77910746 0.69786306
0.54537441 0.77735724 0.75808713
0.20908682 0.76787832 0.73084880
0.21518035 0.53661043 0.72413812
0.54338037 0.01178748 0.77510275
0.44836137 0.53997369 0.68778257
0.32154888 0.03161795 0.81122870
0.78018762 0.07917231 0.51946542
0.76439763 0.64109716 0.34247495
0.98399342 0.65820826 0.98897155
0.71457444 0.66143219 0.67955292
0.88612707 0.66975073 0.49315149
0.76256750 0.67489231 0.17944598
0.72768905 0.85938045 0.08581206
0.86133614 0.02833127 0.77422038
0.65789518 0.72531325 0.68646240
0.79053665 0.56028098 0.87173038
0.83028908 0.70606636 0.56727749
0.88764761 0.55720727 0.64391402
0.91375623 0.57345943 0.39723773
0.93797601 0.87465874 0.44845497
0.85210435 0.79304461 0.32254673
0.79039511 0.41492944 0.24039914
0.67317963 0.56857851 0.36687102
0.86997803 0.19994787 0.47656757
0.81229852 0.95909807 0.40880869
0.91510719 0.20213822 0.33868585
0.88003253 0.28358609 0.73655355
0.80642582 0.07353676 0.82354057
0.93656971 0.09117967 0.78583259
0.79727893 0.31585391 0.40352334
1702.69482659
197615.31566419
-258351.39881094
3575.08375294
55525.36779404
-55021.89584449
0.01159624
-5890.00095721
70494.80284956
9649.98087092
9649.96927468
9649.97700551
1345.73192539
1345.70944652
1345.72443243
357.34864501
357.34268886
357.34665963
270.94058443
270.95799122
270.94638670
263.14719968
263.16469954
263.15303297
316.31226524
316.37484927
316.33312658
69.10342976
69.14537410
69.11741121
397.75475854
397.74801392
397.75251033
438.18236825
438.10148207
438.15540619
458.48026545
458.50248355
458.48767148
536.90260994
536.95874592
536.92132193
539.57645274
539.61801095
539.59030548
569.19107602
569.22524196
569.20246466
573.80819840
573.76537250
573.79392310
581.57231696
581.48397223
581.54286871
579.74135817
579.79574399
579.75948678
583.46247692
583.38990492
583.43828625
582.54242074
582.45143343
582.51209164
584.23800575
584.18812217
584.22137789
584.22610806
584.28603377
584.24608329
584.95314461
584.88153441
584.92927454
585.85067923
585.85540408
585.85225418
586.53919576
586.68956748
586.58931967
586.41518109
586.54798934
586.45945051
586.54324316
586.70093507
586.59580713
586.63431945
586.92252164
586.73038685