Dr. Chakrabarti,
Looking at your "LCrT_GGA_opt_CrAFM_vol1.00.struct" in a text
editor, I see you have a P lattice:
P LATTICE,NONEQUIV.ATOMS: 56
Which if the P lattice structure is not reduced by sgroup, it is
probably computational demanding.
In your email below, I see:
lapw1 -up
You have asked enough questions on this list, so you should know:
a) Nobody can do more than make a wild guess without specific information
from the error & output files.
b) Ignoring the symmetry of Imma that Wien2k finds, and using instead P1
can be expected to lead to problems.
c) Bad models
Dear Wien2k users,
I have started to run volume optimization
(a:b:c-constant) of a spinel compound (structure attached). However, at the
second cycle an error appeared as below;
*ERROR status in LCrT_GGA_opt_CrAFM_vol1.00> stop errorSTOP LAPW0
ENDhup: Command
3 matches
Mail list logo
