On Oct 30, 2012, at 4:05 , Bramha Pandey wrote: > the error which i was obtaining was just due to change in code > (set_hubbard_l=1, for 'Ga' and 'As' instead of 2)
I don't think so. You have 3 species (In,Ga,As) but no In atoms. The code doesn't expect 0 atoms of any species, but it doesn't make a check P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
