[Pw_forum] some problem in calculate EFG
hadi hassaniyan arefi
hassaniyan at modares.ac.ir
Sat Apr 8 12:35:49 CEST 2006
i have have some fundamental problem in filling the input files for EFG like
1) i think that in input file for pw "ibra" must be zero all time.am i
true?if "yes" so what about the molecules?can we define for them unit cell
and number of atoms in unit cell?
2)next if ibra=0 "cell parameter" namelist must filled.in fact i couldnt
understand what it means and how i can fill it for diffrent systemes.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users