[Wien] Need your kind help
Dear All, Will some one guide me to how calculate the piezoelectric properties in Wien2k. Please some one help me. with best regards Kalsoom___ 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
[Wien] Avoid leak out of MT sphere with lower RMT values???
Dear Tran and Stefan I have the same problem(core leakage with MT sphere) till now. I tried with -10 Ry core-valance energy. Pls explain me dentally about this part If you have core leakage, inspect in case.outputst whether you can take some high-lying core states as valence states instead (these are the ones that are responsible for the leakage, and if they become valence states their leakage does not matter any longer). with regards S. Appalkondaiah ___ 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
Re: [Wien] Avoid leak out of MT sphere with lower RMT values???
I have the same problem(core leakage with MT sphere) till now. I tried with -10 Ry core-valance energy. Pls explain me dentally about this part There is a detailed example at the wien2k website, sec. 7.1.2 of this document: http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf Stefaan ___ 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
Re: [Wien] Need your kind help
Will some one guide me to how calculate the piezoelectric properties in Wien2k. There is a lecture note on Piezoelectricity and another on BerryPI on the Wien2k website [http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/]. ___ 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
