You almost certainly need to run spin polarized, probably MSR1 (GREED 0.1), TEMPS (room temp). The convergence is complicated for WC (& simple GGAs) due to an electronic phase transition between sp & d occupation near the fixed point.
___________________________ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Dec 28, 2014 10:47 AM, "Muhammad Sajjad" <[email protected]> wrote: > Dear Users > I am running SCF calculation for Ni with lattice constant of 30 Bohr and > using WC-GGA. The calculation is not converging even upto 100 iterations > and more. To solve the problem I have performed following steps > > switched to TEMPS = 0.005 from TETRA > Changed MSR1 to PRATT > changed mixing factor (increase and decrease from 0.2) > > Thanking in advance. > > Dr. Sajjad > >
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