[Wien] Regarding warning in energies for SCF calculations

[Peter Blaha]

grep :RKM case.scf      to find out what is the actual RKmax and the matrix size.

Then you need to know/specify your hardware. Probably a single PC is not sufficient
(or you have to increase NMATMAX during siteconfig and recompile), but most likely
you need a powerfull cluster with mpi and scalapack.

Am 14.10.2012 20:25, schrieb Kondaiah Samudrala:
> Dear sir,
>
> For generating structure file i used cif2struct command and i am running my calculations with parallel only ( ifort and mpiifort, FFTW3)
>
> with regards
> S.Appalakondaiah
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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