Dear All WIEN2k Users,
i am using WIEN2k code for study of Heusler alloys Fe2MnSi on GaAs (100) substate. i attache case.struct & case.klist file. i give 100 k-mesh points which gives 9 k-point. following error occured in LAPW2 after 3 cycle of SCF calculation. is k-point sufficient for this structure. RMT reduced by 3% and RMT*Kmax is 7.00. Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 202.65201 'FERMI' - ENERGY OF UPPER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 202.67979 'FERMI' - ADD 201.66667 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000 'FERMI' - NOS ************************************************** -- Warm Regards, Vivek Kumar Jain Department of Physics MLSU Udaipur 08824670200
Fe2MnSiGaAs.klist
Description: Binary data
Fe2MnSiGaAs.struct
Description: Binary data
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