Dear Wien2k users and experts, We run the scf calculation for simple azide using Wien2k_11 version. It stops with the following error after one iteration. we changed the energy range (Emin/Emax) in case.in1, still it remains same. can some one help me to rectify this proplem.
hup: Command not found. LAPW0 END LAPW1 END FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error > stop error *lapw2.error* contains the following information Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -11.99738 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000 'FERMI' - ENERGY OF UPPER BOUND : 4.87510 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 22.00000 'FERMI' - ADD 22.00000 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.2290.063 'FERMI' - NOS ************************************************** Thank you very much in advance Regards Yedukondalu -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111129/6728c14c/attachment.htm>