[Wien] band structure of Bi2Te3
You may consider spin-orbital interaction in your calculation. Without SOI, you will have direct gap for Bi2Te3. However, you can have in-direct gap with SOI. -- Min Wook OH, Ph. D., Korea Electrotechnology Research Institute (KERI) Tel: 82-55-280-1638 Fax: 82-55-280-1590 E-mail: minwookoh at keri.re.kr 2011/7/18 hossien rahnama h_rahnamay at yahoo.com Dear Wien2k users, Hi, I have calculated band structure of Bi2Te3, but obtained band structureis different with the others results in Gamma point. Obtained band structure is direct in Gamma point whereas calculated band structure by the others is indirect in other point. Please if it would be possible for you let me know how to solve this problem? Thank you, Best regardsRahnama ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Min Wook OH, Ph. D., Korea Electrotechnology Research Institute (KERI) Tel: 82-55-280-1638 Fax: 82-55-280-1590 E-mail: minwookoh at keri.re.kr -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110718/26847a0e/attachment.htm
[Wien] 'LOPW' - Plane waves exhausted
Please check your custom klist. When the invalid or wrongly-formatted case.klist exists, the error can be occurred. 2011/2/22 Laurence Marks L-marks at northwestern.edu It is very hard to know exactly what you have done wrong, or it could be something special to your problem. Do you have d and f states in the valence region? You might need to increase RKMAX. 2011/2/21 Volodymyr Svitlyk svitlyk at esrf.fr: Hi all, I have tried to use my custom klist. I have copied my klist into the directory, set TEMP as a Fermi-method with eval = 0.002, then I just skipped the kgen command during the initialize calc. At the lapw1 I got the error 'LOPW' - Plane waves exhausted. I guess something is wrong in the way I feed the klist? Thank you. ___ 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 Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Min Wook OH, Ph. D., Korea Electrotechnology Research Institute (KERI) Tel: 82-55-280-1638 Fax: 82-55-280-1590 E-mail: minwookoh at keri.re.kr -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110223/9553dd02/attachment.htm
