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 : [email protected] <mailto:[email protected]>
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