[Wien] gap with hybrid functional
dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid functional. (1) with onsite B3PW91 (2) with full hybrid B3PW91 for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV for (2) i have 2 values big one with grep GAP in the scf file ~ 3.4 eV small from total DOS plot ~ 0.8 eV can any one tell me please where this difference comes from for the same full hybrid functional and between on site and full hybrid functional? Regards M. ___ 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] gap with hybrid functional
Hi, For DOS calculation with full hybrid functionals you need to execute lapw2 and tetra with -hf: x lapw2 -qtl -hf (-up/dn) x tetra -hf (-up/dn) Maybe this was the problem. This is not explained in the users's guide, but we will add a paragraph about that soon. F. Tran On Wed, 18 Sep 2013, abdel Mar.. wrote: dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid functional. (1) with onsite B3PW91 (2) with full hybrid B3PW91 for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV for (2) i have 2 values big one with grep GAP in the scf file ~ 3.4 eV small from total DOS plot ~ 0.8 eV can any one tell me please where this difference comes from for the same full hybrid functional and between on site and full hybrid functional? Regards M. ___ 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] gap with hybrid functional
Dear Dr. Tran and WIEN2k community, I have a question related to this topic. DOS plot with the -hf switch is truncated at a lower energy than Emax value in the case.int file. The Emax in -hf mode is determined by the nband variable in case.inhf file? Could you please tell me the detailed definition of the DOS plot generation with full hybrid functional calculation? Thank you in advance Shinichi Nishimura On 2013/09/19, at 1:13, t...@theochem.tuwien.ac.at wrote: Hi, For DOS calculation with full hybrid functionals you need to execute lapw2 and tetra with -hf: x lapw2 -qtl -hf (-up/dn) x tetra -hf (-up/dn) Maybe this was the problem. This is not explained in the users's guide, but we will add a paragraph about that soon. F. Tran On Wed, 18 Sep 2013, abdel Mar.. wrote: dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid functional. (1) with onsite B3PW91 (2) with full hybrid B3PW91 for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV for (2) i have 2 values big one with grep GAP in the scf file ~ 3.4 eV small from total DOS plot ~ 0.8 eV can any one tell me please where this difference comes from for the same full hybrid functional and between on site and full hybrid functional? Regards M. ___ 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 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
