Fleur complains about symmetry provided by inpgen
Minor prio. Seems quite rare.
Fleur complains about symmetry provided by inpgen. I do not know what from the routine that fleur uses for the symmetry is different from what inpgen uses, but ideally this should not happen.
|
| 0**************juDFT-Error*****************
| 0Error message:symmetry is incorrect for some atomp
| 0Error occurred in subroutine:ptsym
| 0*****************************************
|
<cell>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 -1 -.4999980000</row-3>
</symOp>
</symmetryOperations>
<bulkLattice scale="1.0000000000" latnam="any">
<bravaisMatrix>
<row-1>13.8805053974 .0000000000 .0000000000</row-1>
<row-2>-6.9402536435 12.0208708288 .0000000000</row-2>
<row-3>.0000000000 .0000000000 10.9960639943</row-3>
</bravaisMatrix>
</bulkLattice>