Please some one send me the commands for calculating the
anti-ferromagnetic calculation.
i did these steps
did initialization
did changes
case.inst
The commands are given in section "4.5.4 Antiferromagnetic (AFM)
calculations" of the Wien2k 13.1 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
but when i give the command
runafm_lapw -p -orb -ec 0.00001
stop error
case.inclmcopy files not found.
please guide me where is the problem..
It seems to be telling you exactly what the problem is, which is that it
cannot find the file called case.inclmcopy. In section "9.6 clmcopy" of
the Wien2k userguide, it tells you that case.inclmcopy is created by "x
afminput", which most likely means that you forgot to accept this step
(by entering y to "do you want to perform an antiferromagnetic
calculation ?") during the initialization (initialize calc. in w2web or
init_lapw). If the problem is not caused by that, then you need to
determine why "x afminput" has failed to create the file (bad input?
using old buggy Wien2k version? bad compile? ran out of disk space? etc.).
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
