Re: [Wien] XSPEC by using HF and TB-mBJ
Ok Sir...thank you...I understand! On Thu, 9 Mar 2023 at 21:46, Peter Blaha wrote: > Of course you have to increase NBAND in case.inhf when you calculate > the eigenvectors for XANES (or in the last iteration). > > It will make the hf step considerably more expensive. > > Am 09.03.2023 um 12:03 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I have simulated XANES of compounds by using both HF > > (alpha=0.05) & TB-mBJ. The difference between two come in the following > way; > > > > (1) XSPEC using HF remain distributed up to 3 eV > > (2) XSPEC using TB-mBJ remain distributed up to 16 eV > > > > For both the cases, I have used Emax to 3 Ry durig x lapw1 (during > > running XSPEC) > > > > Looking forward to your comments/suggestions if any. > > > > with regards, > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > ___ > > 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 > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] XSPEC by using HF and TB-mBJ
Of course you have to increase NBAND in case.inhf when you calculate the eigenvectors for XANES (or in the last iteration). It will make the hf step considerably more expensive. Am 09.03.2023 um 12:03 schrieb shamik chakrabarti: Dear Wien2k users, I have simulated XANES of compounds by using both HF (alpha=0.05) & TB-mBJ. The difference between two come in the following way; (1) XSPEC using HF remain distributed up to 3 eV (2) XSPEC using TB-mBJ remain distributed up to 16 eV For both the cases, I have used Emax to 3 Ry durig x lapw1 (during running XSPEC) Looking forward to your comments/suggestions if any. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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] XSPEC by using HF and TB-mBJ
Dear Wien2k users, I have simulated XANES of compounds by using both HF (alpha=0.05) & TB-mBJ. The difference between two come in the following way; (1) XSPEC using HF remain distributed up to 3 eV (2) XSPEC using TB-mBJ remain distributed up to 16 eV For both the cases, I have used Emax to 3 Ry durig x lapw1 (during running XSPEC) Looking forward to your comments/suggestions if any. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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
