2 possible explanations: i) the mixing is too large and the scf-cycle diverges. eventually redo the whole procedure with an even smaller mixing (0.01) Monitor :DIS or :PLAN it must not get too large.
ii) the value in case.grr gets unphysically. Check the mBJ parameters in your scf file (:GRR). If grr (or c) gets too large, use the trick I mentioned previously (take graphite grr). Am 27.02.2013 09:33, schrieb Hajar Nejati: > dear Dr.Blaha > I performed your guidance step by step: > First I did "restore_lapw" the PBE calculation and run ONE cycle using > PBE. Then I switched to mBJ and did one cycle (-i 1). I did NOT get NaNs. > grep :DIS in case.scf : > :DIS : CHARGE DISTANCE ( 0.1919842 for atom 1 spin 1) > 0.1474900 > :DIS : CHARGE DISTANCE ( 0.1769903 for atom 1 spin 1) > 0.1394753 > Then I changed mixing in case.inm to PRATT with mixing 0.03 and run mbj > scf, but SECLR4 - Error appeared after 6 cycles. > Is there a key point that I didnot consider?! what is necessary to tell > you for helping me? > ... > in cycle 5 ETEST: 1.6890906950000000 CTEST: .6411202 > LAPW0 END > LAPW0 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW2 - FERMI; weighs written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > SUMPARA END > CORE END > MIXER END > MIXER END > ec cc and fc_conv 0 1 1 > in cycle 6 ETEST: 1.8364420500000000 CTEST: .7543255 > LAPW0 END > LAPW0 END > SECLR4 - Error > SECLR4 - Error > SECLR4 - Error > SECLR4 - Error > stop error > > ------------------------------------------------------------------------ > ** > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671