[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

[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

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

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