[Wien] case.in1 and case.in2 files

Konstantin Nefedev knefedev at phys.dvgu.ru
Thu May 31 10:11:32 CEST 2007


Dear all,

I wish calculate 62-Pnma structure of LaMnO3. It can be antiferromagnetic.
Therefore I need construct first sturct file for this group (for saving
case.sturct_supergroup), then need delite all atoms from list, and construct
P-type  unit cell (20 atoms in this case). But when I start kgen for
generation of  case.in1 and in2 files it work but these files do not created
by this subprogramm.

I have attempte to make calculations separetly (without preliminary
construction of Pnma cell) only for P-type 20 atoms unit cell and kgen can
not create in1, in2.

What can be reason of this?

Thank you,

Konstantin
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