[DFTB-Plus-User] as2s3 optimization

veerpal kaur dhiman v.veerpal.h at gmail.com
Thu Feb 26 12:47:43 CET 2015


Dear Sir ,

Still i am unsuccessful to complete the optimization of As2S3. and i
am getting confused about taking shells for maximum angular momentum.
Because in the example of GaAs given in the dftb+ manual there is
written "p" for max angular momentum of As, but as you told by seeing
from the slater koster files i should take "d"..
   Please give any sugessions.

Thank You
Veerpal


More information about the DFTB-Plus-User mailing list