vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 07 05
18:45:53
No title
0
Normal
Normal (blocked Davidson)
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1
60
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252
5
ion
element
atomtype
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
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Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
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Ti 1
Ti 1
Ti 1
Ti 1
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Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
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Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
Ti 1
O 2
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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
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
C 4
C 4
C 4
C 4
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
type
atomspertype
element
mass
valence
pseudopotential
72Ti 47.88000000 12.00000000 PAW_PBE Ti_sv 26Sep2005
154O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
21H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
13.83534000 0.00000000 0.00000000
0.00000000 13.83534000 0.00000000
0.00000000 0.00000000 24.76796000
4740.99950739
0.07227867 0.00000000 0.00000000
0.00000000 0.07227867 0.00000000
0.00000000 0.00000000 0.04037474
0.99668755 0.16261475 0.58396356
0.16789589 0.33314869 0.27532937
0.00361240 0.16738556 0.45921516
0.16789589 0.33314869 0.39411146
0.00122922 0.16648202 0.33472042
0.16994991 0.33649548 0.51453584
0.00122922 0.16648202 0.21593833
0.15900980 0.31986333 0.63371849
0.00210983 0.50108230 0.58520118
0.16789589 0.66648202 0.27532937
0.00286198 0.50285045 0.45982594
0.16789589 0.66648202 0.39411146
0.00122922 0.49981536 0.33472042
0.17269748 0.67300815 0.51412428
0.00122922 0.49981536 0.21593833
0.15857763 0.66177084 0.63233452
0.99963931 0.83573149 0.58642710
0.16789589 0.99981536 0.27532937
0.99868553 0.83153104 0.46005421
0.16789589 0.99981536 0.39411146
0.00122922 0.83314869 0.33472042
0.16927619 0.00056186 0.51298228
0.00122922 0.83314869 0.21593833
0.15925565 0.99576218 0.63346812
0.33216287 0.16207767 0.58783495
0.50122922 0.33314869 0.27532937
0.33569497 0.16866401 0.46100663
0.50122922 0.33314869 0.39411146
0.33456255 0.16648202 0.33472042
0.50431152 0.33667161 0.51453789
0.33456255 0.16648202 0.21593833
0.48900091 0.32554893 0.63402702
0.33013871 0.49850891 0.58817364
0.50122922 0.66648202 0.27532937
0.33535437 0.50139805 0.46109819
0.50122922 0.66648202 0.39411146
0.33456255 0.49981536 0.33472042
0.50320827 0.66791218 0.51452973
0.33456255 0.49981536 0.21593833
0.48886517 0.65737727 0.63606322
0.33634238 0.83654349 0.58462371
0.50122922 0.99981536 0.27532937
0.33647041 0.83403633 0.45930888
0.50122922 0.99981536 0.39411146
0.33456255 0.83314869 0.33472042
0.49974751 0.99832425 0.51520584
0.33456255 0.83314869 0.21593833
0.51098475 0.01125044 0.63422922
0.67254701 0.17210515 0.58568809
0.83456255 0.33314869 0.27532937
0.66565538 0.16493581 0.45995112
0.83456255 0.33314869 0.39411146
0.66789589 0.16648202 0.33472042
0.83531301 0.33253821 0.51173945
0.66789589 0.16648202 0.21593833
0.84115507 0.34110314 0.63154347
0.66787086 0.49867838 0.58505735
0.83456255 0.66648202 0.27532937
0.67059140 0.50170126 0.45961167
0.83456255 0.66648202 0.39411146
0.66789589 0.49981536 0.33472042
0.83331173 0.66555113 0.51920547
0.66789589 0.49981536 0.21593833
0.83705411 0.67236764 0.64279712
0.66205812 0.83030551 0.58747735
0.83456255 0.99981536 0.27532937
0.66942182 0.83363972 0.46068775
0.83456255 0.99981536 0.39411146
0.66789589 0.83314869 0.33472042
0.83513712 0.00171761 0.51370846
0.66789589 0.83314869 0.21593833
0.82326717 0.99236976 0.63354987
0.09671284 0.26705450 0.57432246
0.26192922 0.23911536 0.27532937
0.07386255 0.09384869 0.27532937
0.23159031 0.06550902 0.57553629
0.10198077 0.26729724 0.45490360
0.26192922 0.23911536 0.39411146
0.07386255 0.09384869 0.39411146
0.23446301 0.06644811 0.45439907
0.09526255 0.26051536 0.33472042
0.26710834 0.23230349 0.51486332
0.06696930 0.10005395 0.51330046
0.24052922 0.07244869 0.33472042
0.09526255 0.26051536 0.21593833
0.26494108 0.23746796 0.63512287
0.07172797 0.09925812 0.63235794
0.24052922 0.07244869 0.21593833
0.09841002 0.60552215 0.57382113
0.26192922 0.57244869 0.27532937
0.07386255 0.42718202 0.27532937
0.23191696 0.39780189 0.57623970
0.10276805 0.60152879 0.45455475
0.26192922 0.57244869 0.39411146
0.07386255 0.42718202 0.39411146
0.23392801 0.39905137 0.45500792
0.09526255 0.59384869 0.33472042
0.26733078 0.56582756 0.51470572
0.06821645 0.43526432 0.51366595
0.24052922 0.40578202 0.33472042
0.09526255 0.59384869 0.21593833
0.26529490 0.57466140 0.63521678
0.08100028 0.44000259 0.63158296
0.24052922 0.40578202 0.21593833
0.10037225 0.93506339 0.57292927
0.26192922 0.90578202 0.27532937
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0.23499515 0.73374633 0.45424452
0.09526255 0.92718202 0.33472042
0.26967413 0.90005259 0.51350961
0.06811782 0.76810900 0.51360487
0.24052922 0.73911536 0.33472042
0.09526255 0.92718202 0.21593833
0.26945774 0.90836071 0.63115847
0.08317452 0.77615855 0.63202600
0.24052922 0.73911536 0.21593833
0.43407097 0.26304876 0.57551707
0.59526255 0.23911536 0.27532937
0.40719589 0.09384869 0.27532937
0.56993911 0.06959738 0.57567261
0.43476916 0.26708020 0.45464658
0.59526255 0.23911536 0.39411146
0.40719589 0.09384869 0.39411146
0.56779233 0.06655999 0.45420129
0.42859589 0.26051536 0.33472042
0.60279967 0.23412875 0.51387983
0.40064340 0.10045148 0.51464581
0.57386255 0.07244869 0.33472042
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0.57386255 0.07244869 0.21593833
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T T T
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