[Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run
pandey.bramha at gmail.com
Tue Oct 30 10:53:37 CET 2012
Dear Paolo Sir, you have make a beautiful day for me. Yes you are right.
Actualy in pw.x it don't give any error by such input. The intention of
making this input to substitute the 'Ga' atom by 'In' in my InxGa1-xAs
8-atom supercell system.
By heartily thanks once again for your such great comments which solved
the problem in one shot which i was facing by many days.
On Tue, Oct 30, 2012 at 2:36 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> 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
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
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