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autoGR apparently finds a lower symmetry than VASP (VASP's bug?) #24

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glwhart opened this issue Nov 11, 2019 · 0 comments
Open

autoGR apparently finds a lower symmetry than VASP (VASP's bug?) #24

glwhart opened this issue Nov 11, 2019 · 0 comments
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@glwhart
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glwhart commented Nov 11, 2019

autoGR gets a different kpoint folding ratio for these two POSCARs. One is the original, unrelaxed (VASP finds 48 operations, autoGR apparently finds something lower). The second poscar is fully relaxed. autoGR seems to find a higher symmetry with the second (and thus gets a better folding ratio). It would be nice to have debug files in autoGR and kgridgen (see #23). That would make it easier to figure this issue out.

# 1,0,0,1,1,0,0,1=22
3.033
3 0 0
0 3 0
0 0 3
Ni Ti
32 22
cart
1 0 0 # E2
0 1 0
0 0 1
2 0 0
0 2 0
0 0 2
1 1 0 # E3
1 0 1
0 1 1
1 0 2
0 1 2
2 1 0
1 2 0
2 0 1
0 2 1
2 0 2
0 2 2
2 2 0
0.5 0.5 0.5 # E5
2.5 0.5 0.5
0.5 2.5 0.5
2.5 2.5 0.5
0.5 0.5 2.5
2.5 0.5 2.5
0.5 2.5 2.5
2.5 2.5 2.5
1.5 1.5 0.5 # E7
1.5 0.5 1.5
0.5 1.5 1.5
1.5 2.5 1.5
2.5 1.5 1.5
1.5 1.5 2.5
0 0 0 # E1
1 1 1 # E4
2 1 1
2 2 1
1 2 1
1 1 2
2 1 2
1 2 2
2 2 2
1.5 0.5 0.5 # E6
0.5 1.5 0.5
2.5 1.5 0.5
1.5 2.5 0.5
0.5 0.5 1.5
2.5 0.5 1.5
0.5 2.5 1.5
2.5 2.5 1.5
1.5 2.5 2.5
2.5 1.5 2.5
1.5 0.5 2.5
0.5 1.5 2.5
1.5 1.5 1.5 # E8
# 1,0,0,1,1,0,0,1=22                    
   3.03300000000000     
     2.9148298411562301   -0.0000000000000000    0.0000000000000000
     0.0000000000000000    2.9148298411562301   -0.0000000000000000
    -0.0000000000000000   -0.0000000000000000    2.9148298411562301
   Ni   Ti
    32    22
Direct
  0.3258120581601025  0.0000000000000000 -0.0000000000000000
 -0.0000000000000000  0.3258120581601025 -0.0000000000000000
 -0.0000000000000000  0.0000000000000000  0.3258120581601025
  0.6741879418398975  0.0000000000000000 -0.0000000000000000
 -0.0000000000000000  0.6741879418398975 -0.0000000000000000
 -0.0000000000000000  0.0000000000000000  0.6741879418398975
  0.3358690496070005  0.3358690496070005 -0.0000000000000000
  0.3358690496070005  0.0000000000000000  0.3358690496070005
 -0.0000000000000000  0.3358690496070005  0.3358690496070005
  0.3358690496070005  0.0000000000000000  0.6641309503929996
 -0.0000000000000000  0.3358690496070005  0.6641309503929996
  0.6641309503929996  0.3358690496070005 -0.0000000000000000
  0.3358690496070005  0.6641309503929996 -0.0000000000000000
  0.6641309503929996  0.0000000000000000  0.3358690496070005
 -0.0000000000000000  0.6641309503929996  0.3358690496070005
  0.6641309503929996  0.0000000000000000  0.6641309503929996
 -0.0000000000000000  0.6641309503929996  0.6641309503929996
  0.6641309503929996  0.6641309503929996 -0.0000000000000000
  0.1700232720459687  0.1700232720459687  0.1700232720459687
  0.8299767279540314  0.1700232720459687  0.1700232720459687
  0.1700232720459687  0.8299767279540314  0.1700232720459687
  0.8299767279540314  0.8299767279540314  0.1700232720459687
  0.1700232720459687  0.1700232720459687  0.8299767279540314
  0.8299767279540314  0.1700232720459687  0.8299767279540314
  0.1700232720459687  0.8299767279540314  0.8299767279540314
  0.8299767279540314  0.8299767279540314  0.8299767279540314
  0.5000000000000000  0.5000000000000000  0.1647309234480088
  0.5000000000000000  0.1647309234480088  0.5000000000000000
  0.1647309234480088  0.5000000000000000  0.5000000000000000
  0.5000000000000000  0.8352690765519910  0.5000000000000000
  0.8352690765519910  0.5000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000  0.8352690765519910
 -0.0000000000000000  0.0000000000000000 -0.0000000000000000
  0.3317548497157690  0.3317548497157690  0.3317548497157690
  0.6682451502842310  0.3317548497157690  0.3317548497157690
  0.6682451502842310  0.6682451502842310  0.3317548497157690
  0.3317548497157690  0.6682451502842310  0.3317548497157690
  0.3317548497157690  0.3317548497157690  0.6682451502842310
  0.6682451502842310  0.3317548497157690  0.6682451502842310
  0.3317548497157690  0.6682451502842310  0.6682451502842310
  0.6682451502842310  0.6682451502842310  0.6682451502842310
  0.5000000000000000  0.1566092662371290  0.1566092662371290
  0.1566092662371290  0.5000000000000000  0.1566092662371290
  0.8433907337628710  0.5000000000000000  0.1566092662371290
  0.5000000000000000  0.8433907337628710  0.1566092662371290
  0.1566092662371290  0.1566092662371290  0.5000000000000000
  0.8433907337628710  0.1566092662371290  0.5000000000000000
  0.1566092662371290  0.8433907337628710  0.5000000000000000
  0.8433907337628710  0.8433907337628710  0.5000000000000000
  0.5000000000000000  0.8433907337628710  0.8433907337628710
  0.8433907337628710  0.5000000000000000  0.8433907337628710
  0.5000000000000000  0.1566092662371290  0.8433907337628710
  0.1566092662371290  0.5000000000000000  0.8433907337628710
  0.5000000000000000  0.5000000000000000  0.5000000000000000
@glwhart glwhart added the bug label Nov 11, 2019
@glwhart glwhart changed the title autoGR apparently finds a lower symmetry than VASP autoGR apparently finds a lower symmetry than VASP (VASP's bug?) Oct 18, 2022
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