Dear users, I have performed a simple scf calculation for SrTiO3 using Wien2k_08. If I run scf with k point set to 100, it runs smoothly. But when I increase the number of k point to 1000 or 10000, it stops and shows error:
LAPW0 END SELECT - Error > stop error In *lapw1.error* file ?'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.00000 E-top -200.00000? When I run the job parallel, it shows error LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N ctest: Subscript out of range. Does anyone have a comment? How should I fix this problem? I'll appreciate your answer. Regards Hua Peng --------------------------------- Hua Peng Department of Physics ShanDong University -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101127/c8d9bbb2/attachment.htm>