Skip to content

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

@glwhart

Description

@glwhart

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

Metadata

Metadata

Labels

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions