Dear Wien2k users and experts,<br><br> 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. <br>
<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br>FERMI - Error<br>(standard_in) 1: syntax error<br>(standard_in) 1: syntax error<br>(standard_in) 1: syntax error<br>(standard_in) 1: syntax error<br>(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>(standard_in) 1: syntax error<br>(standard_in) 1: syntax error<br><br>> stop error<br> <br><b>lapw2.error</b> contains the following information<br><br>Error in LAPW2<br> 'FERMI' - EFERMI OUT OF ENERGY RANGE<br>
'FERMI' - STOP IN EFI<br> 'FERMI' - ENERGY OF LOWER BOUND : -11.99738 <br> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000 <br> 'FERMI' - ENERGY OF UPPER BOUND : 4.87510 <br>
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 22.00000 <br> 'FERMI' - ADD 22.00000 <br> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.2290.063 <br>
'FERMI' - NOS ************************************************** <br><br><br>Thank you very much in advance<br><br> Regards<br> Yedukondalu<br><br><br>