Either NUME in SRC_lapw1/param.inc is too small ??? Or change the k-mesh or the FERMI method (TEMPS)
Am 11.05.2012 13:45, schrieb ben amara imen: > I work on supercell.when i optimize the cell's volume , the following error > appears: > Error in LAPW2 > 'FERMI' - EFERMI OUT OF ENERGY RANGE > 'FERMI' - STOP IN EFI > 'FERMI' - ENERGY OF LOWER BOUND : 0.46445 > 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 51.69435 > 'FERMI' - ENERGY OF UPPER BOUND : 0.46445 > 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 51.69438 > 'FERMI' - ADD 51.03704 > 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000 > 'FERMI' - NOS ************************************************** > what means ?? can you help me please > thanks in advance > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------