Hi All,
I read Troubleshooting and found out that "you can force your FFT grid
to be commensurate with fractional translation (set variables nr1,
nr2, nr3 to suitable values)". How to do this for the crystal
structure presented below? I have tried to this for various k-mesh,
but every time I get 6 symmetry operations are not compatible with FFT
grid:
warning: symmetry operation # 2 not compatible with FFT grid.
-1 0 0
0 -1 0
-1 -1 1
warning: symmetry operation # 3 not compatible with FFT grid.
0 -1 0
1 0 0
0 -1 1
warning: symmetry operation # 4 not compatible with FFT grid.
0 1 0
-1 0 0
-1 0 1
warning: symmetry operation # 6 not compatible with FFT grid.
1 0 0
0 1 0
1 1 -1
warning: symmetry operation # 7 not compatible with FFT grid.
0 1 0
-1 0 0
0 1 -1
warning: symmetry operation # 8 not compatible with FFT grid.
0 -1 0
1 0 0
1 0 -1
&SYSTEM
ibrav = 0
celldm(1) = 18.61847
nat = 9
ntyp = 2
/
CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.500000000000000 0.500000000000000 0.175193124160743
ATOMIC_POSITIONS {crystal}
A 0.304370000000000 0.373120000000000 0.000000000000000
A 0.626880000000000 0.304370000000000 0.000000000000000
A 0.695630000000000 0.626880000000000 0.000000000000000
A 0.373120000000000 0.695630000000000 0.000000000000000
A 0.000000000000000 0.000000000000000 0.000000000000000
B 0.055910000000000 0.282920000000000 0.000000000000000
B 0.717080000000000 0.055910000000000 0.000000000000000
B 0.944090000000000 0.717080000000000 0.000000000000000
B 0.282920000000000 0.944090000000000 0.000000000000000
K_POINTS automatic
10 10 18 0 0 0
--
with regards
Arena Konta
The Institute of Thermophysics in Novosibirsk Scientific Center
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