It cannot calculate the fermi energy. Check case.scf1
a) Something went wrong previously (wrong input, diverging scf) --> no reasonable eigenvalues b) Emax is too low in case.in1 (not enough eigenvalues) c) change Fermi method (TEMPS 0.002 instead of TETRA in case.in2) d) use more k-points .... On 03/12/2013 07:56 AM, ber moh wrote: > Dear all: > My program stopped at lapw2 and an error message was printed into > lapw2.error: > > Error in LAPW2 > 'FERMI' - EFERMI OUT OF ENERGY RANGE > 'FERMI' - STOP IN EFI > 'FERMI' - ENERGY OF LOWER BOUND : -9.01157 > 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000 > 'FERMI' - ENERGY OF UPPER BOUND : 3.01201 > 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 340.00000 > 'FERMI' - ADD 340.00000 > 'FERMI' - SOS 0.3380.5930.3530.5240.2010.3430.4200.6810.335***** > 'FERMI' - NOS ************************************************** > > What does this mean? > > > Best regards > > > > > _______________________________________________ > 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/ --------------------------------------------------------------------------
