xtb
xtb copied to clipboard
Density output missing with periodic structure
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
- The inputs are
$gfn
method=1
$end
$write
mos=true
density=true
$end
-
xtbis called withxtb POSCAR --input xcon.inpandxtb mol.xyz --input xcon.inp - 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
I am also curious about this.