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  • #204

Closed
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Opened Sep 07, 2018 by Jens Bröder@broeder
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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>

inpgen input: aiida.in fleur input: inp.xml

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Reference: fleur/fleur#204