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
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
Dear Peter,
Difficult to say: I am using a fftw module compiled by the IT manager of the
supercomputer. I am going to try to solve the problem with him.
Thank you for your response.
Best,
Pascal
From: Peter Blaha pbl...@theochem.tuwien.ac.at
Sent:
符徳勝
2014/12/29 3:12、Pascal BOULET pascal.bou...@univ-amu.fr のメッセージ:
Dear Peter,
Difficult to say: I am using a fftw module compiled by the IT manager of the
supercomputer. I am going to try to solve the problem with him.
Thank you for your response.
Best,
Pascal
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