[Wien] Regarding Rkmax choosing for molecular crystals

[Peter Blaha]

grep :WAR case.scf

will show you, that RKmax has been reduced automatically because of NMATMAX (chosen during
installation of WIEN2k).

Most likely you need the mpi-parallel version for your problem and a suitable multicore-cluster
for this problem.

Am 21.08.2012 18:49, schrieb Kondaiah Samudrala:
> Dear all,
>
> I am working with CHNO based molecular crystals. While calculating the band gap for experimental crystal structure of  these compounds with RKmax value of 4, 3.5  and 3 , i
> am facing the problem of SCF energies with warnings. for e.g.
>
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4788.48136894
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4788.11908771
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4786.61587456
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4786.55543634
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4786.43421659
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4786.39892861
>
> Finally, i checked with lower value of Rkmax with 2.5 and i got total enegies with out  any warnings. I am requesting you all to explain the proper choosing of Rkmax for
> different compounds and the lower value of Rkmax with 2.5 is reliable or not.
>
> with regards
> S.Appalakondaiah
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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