Basics: converge the calculation without the Efield first. Then turn on the E-field but with sensible values -- you have asked for 1600 Ryd/Bohr !!!
On Wed, May 21, 2008 at 5:17 PM, zhao <yongh_zhao518 at 163.com> wrote: > Dear Pro. Blaha and WIEN2kers, > > I'm trying to calculate the effect of external field on the GaAs > crystal. In the attachment I give my '.struct' file. The '.in0' file is > as following. > ----------------------------------------------------------------- > TOT 13 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) > NR2V IFFT (R2V) > 0 0 0 2.00 min IFFT-parameters, enhancement factor > 30 1600 > ----------------------------------------------------------------- > > Unfortunately, at the first cycle, I get the error message > 'SELECT - Error' executing 'LAPW1 -c'. Does anyone know what the probelm > is? Thank you very much. > > Best wishes, > > Yong-Hong Zhao > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron Diffraction of IUCR www.numis.northwestern.edu/IUCR_CED
