Dear Shamik,As i checked your scf files for C33 calculation, I saw there are
forces on your atoms (atom 2) and you must relax your stuct files ( runsp_lapw
-min ..... or min_lapw " runsp_lapw ....".
Try to converge "Energy, Charge and force"runsp_lapw -min ..... -ec 0.0001
-cc ... -fc ...
With best,Morteza
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html