[QE-users] relax : convergence NOT achieved after 80 iterations: stopping

[pboulet]

Hello,

I think there might be several problems in your input file:
1) It seems that you are using pseudo potentials (PSP) of different kind: norm-conserving + USPP + PAW?
Try to use a single type of PSP: I suggest USPP or PAW from the official QE database. This way you can reduce the cutoff energy (search inside the PSP files the largest corresponding value among the PSP: this is the lowest value you should use, then increase it a bit, make tests…).
2) The mixing_beta parameter may be too large: try 0.2 or 0.25
3) If you have a metal or semi-metal, degauss may be toot small. Try between 0.05 and 0.1 (0.1 is large).

HTH,
Best,
Pascal



Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>




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