[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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