[Wien] Convergence problem

Muhammad Sajjad sajjadpu at gmail.com
Sun Dec 28 17:47:20 CET 2014


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141228/058245f3/attachment.html>


More information about the Wien mailing list