Re: [Wien] more on LAPW2 weight and Fermi
Yes, this is probably the problem. EF is "manually" increased to process in some other programs also states which are above EF (but have a small occupancy in such broadening methods). This increase is done internally for Gauss and TETRA (0.5), but for TEMP the printed EF has it variable depending on E-temp. I must admit that I would never have tried optics with TEMP or GAUSS, since, as Laurence mentioned, this will set EF not at the VBM but "in the middle of the gap". But since optics should start with a zero energy at the VBM, this is not ok. For a metal, however, this might be a valid option. At the moment it should be save to modify EF in case.weight and set it to the VBM. I'll probably later on modify lapw2 to fix it consistently, but have to check if this modification is compatible with outher programs which use case.weight. On 12/11/19 6:47 PM, Igor I Mazin wrote: I have been able to locate the source of the error. The weight files generated by lapw2 are supposed to have the actual value of EF in the first line. With the TETRA or GAUSS choices, they do. With the TEMP choice, they are displaced by exactly 30*T. Correspondingly, JOINT uses a wrong Fermi energy. ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] more on LAPW2 weight and Fermi
I don't think this is really right. With TEMP(S) the Fermi energy (Chemical Potential) is defined as where the occupation is 0.5, which varies with temperature provided that the gap is small enough. (Due to how it is calculated, it is not really accurate for larger gaps.) However, in TETRA it is defined as the highest occupied energy. If you are referencing to the valence band edge then you should use TETRA and/or shift the TEMP(S) result by hand. N.B., I personally do not trust TEMP as it uses a "fudge" to correct the energy to approximately what it would be at T=0. I always use TEMPS at room temperature, which is where we do most experiments. On Wed, Dec 11, 2019 at 11:48 AM Igor I Mazin wrote: > I have been able to locate the source of the error. The weight files > generated by lapw2 are supposed to have the actual value of EF in the > first line. With the TETRA or GAUSS choices, they do. With the TEMP > choice, they are displaced by exactly 30*T. Correspondingly, JOINT uses > a wrong Fermi energy. > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=LR864jn7YVVv8za7Xb9a4FnOqtTnP1Y1r64Ve1kZSXY=PhqnJM_x273ks5kaPs-s_f8XRdU5hOgmRFFKCfGigMo= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=LR864jn7YVVv8za7Xb9a4FnOqtTnP1Y1r64Ve1kZSXY=7v8VLFQyRB0rcXvSfuvP7tJ7jvGGduhCLpqG9NNO8V4= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ 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] more on LAPW2 weight and Fermi
I have been able to locate the source of the error. The weight files generated by lapw2 are supposed to have the actual value of EF in the first line. With the TETRA or GAUSS choices, they do. With the TEMP choice, they are displaced by exactly 30*T. Correspondingly, JOINT uses a wrong Fermi energy. ___ 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
