Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000 'FERMI' - NOS ************************************************** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > There is usually a more detailed message for 'FERMI - Error' in one of the > *lapw2.error files: > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien. > ac.at/msg02361.html > http://www.mail-archive.com/wien%40zeus.theochem.tuwien. > ac.at/msg08805.html > > You checked all error files in the case directory (cat *.error), and they > were empty? > > > On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: > >> Dear Wien2k Users >> >> Can you please pull me out of this error? Many times it is appearing >> while performing Optimization calculations. The wien2k version is 12 and >> installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is >> ternary alloy with 25 % doping of a TM. The error message is >> >> ERROR status in optrnew438_vol_-25.0 >> > stop 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 >> (standard_in) 1: syntax error >> FERMI - Error >> LAPW1 END >> LAPW1 END >> LAPW0 END >> in cycle 8 ETEST: .1255452000000000 CTEST: .0760248 >> MIXER END >> CORE END >> True Regards >> M. Sajjad >> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html >
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