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Density output missing with periodic structure

Open nukenadal opened this issue 1 year ago • 1 comments

Issue The density file density.cub is not produced under POSCAR format (periodic structure), where the same structure under XYZ format (non-periodic) gives the expected density output. Does this means that this calculation is not supported with PBC?

To Reproduce

  1. The inputs are
$gfn 
   method=1
$end

$write
   mos=true
   density=true
$end
  1. xtb is called with xtb POSCAR --input xcon.inp and xtb mol.xyz --input xcon.inp
  2. The POSCAR and XYZ files contain the same molecule and only differ in periodicity

Files: mol.xyz.txt POSCAR.txt xcon.inp.txt

Expected behaviour The density.cub can be found only with the mol.xyz input structure

nukenadal avatar Aug 02 '24 00:08 nukenadal

I am also curious about this.

Andrew-S-Rosen avatar Oct 29 '25 19:10 Andrew-S-Rosen