I know this was discussed here before, but I still haven’t found a
satisfactory solution. Can someone share a nontrivial working example of an
SCF calculation of a periodic solid with TB09? If I start “from scratch”,
SCF diverges. Previously it was suggested to start from a density
calculated with a different functional, but when I try to read in PBE
density, it complains that it cannot read the kinetic energy file (which
obviously cannot be there). Same problem with TPSS. I was using pseudo-dojo
NC pseudos for PBE - could this be the source of the problem? Should TPSS
or SCAN pseudos work better (and where do I get them from)?
Michal Krompiec
Merck KGaA
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