Re: [Wien] query for external B_ext
Thank you Prof. Peter, I will try and get back to you soon with an update. Regards Bhamu On Sun, Apr 16, 2017 at 12:01 PM, Peter Blaha wrote: > This is not supported by the wien2k scripts. > > You would have to modify the runsp script, and copy the case.inorb_B file > before lapw0 to case.inorb; and the case.inorb_U file before orb. > > > Am 10.04.2017 um 15:02 schrieb Dr. K. C. Bhamu: > >> Dear Users >> >> I want to apply B in 0 0 1 direction for a case (for example NiO >> mentioned at page number 120 in UG). >> >> For general calculations we need to apply U for Ni and do scf calculation. >> >> If we apply B_ext in a particular direction say 0 0 1 direction then I >> stuck. >> >> My query is: how to run scf with B_ext plus U, because in case.inorb >> (page 120 inUG) we do not have option to specify "U" for a B_ext case. >> >> Could someone please tell me what is the correct process to run scf with >> B_ext. >> >> >> Regards >> Bhamu >> >> >> >> ___ >> 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/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > -- > 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/staff/tc_group_e.php > -- > ___ > 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/wi > e...@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
Re: [Wien] query for external B_ext
This is not supported by the wien2k scripts. You would have to modify the runsp script, and copy the case.inorb_B file before lapw0 to case.inorb; and the case.inorb_U file before orb. Am 10.04.2017 um 15:02 schrieb Dr. K. C. Bhamu: Dear Users I want to apply B in 0 0 1 direction for a case (for example NiO mentioned at page number 120 in UG). For general calculations we need to apply U for Ni and do scf calculation. If we apply B_ext in a particular direction say 0 0 1 direction then I stuck. My query is: how to run scf with B_ext plus U, because in case.inorb (page 120 inUG) we do not have option to specify "U" for a B_ext case. Could someone please tell me what is the correct process to run scf with B_ext. Regards Bhamu ___ 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 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] query for external B_ext
Dear Users I want to apply B in 0 0 1 direction for a case (for example NiO mentioned at page number 120 in UG). For general calculations we need to apply U for Ni and do scf calculation. If we apply B_ext in a particular direction say 0 0 1 direction then I stuck. My query is: how to run scf with B_ext plus U, because in case.inorb (page 120 inUG) we do not have option to specify "U" for a B_ext case. Could someone please tell me what is the correct process to run scf with B_ext. Regards Bhamu ___ 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