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Description
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
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0.5000000000000000 0.1566092662371290 0.8433907337628710
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0.5000000000000000 0.5000000000000000 0.5000000000000000