Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you use for bulk Ni, particularly as I assume you are doing the calculation to get an enthalpy of formation. You may have to use the mpi versions as it is probably too large for a non-mpi run.
If you are doing WC+U (or -ineece) the U (or on-site hybrid) removes the phase transition so convergence should be simple. Straight WC is not a simple calculation because the physics for an isolated Ni atom is wrong. With wrong physics there is in fact no guarantee that the calculation will ever converge! ___________________________ 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 11:47 AM, "Laurence Marks" <l-ma...@northwestern.edu> wrote: > 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" <sajja...@gmail.com> 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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