Re: [Wien] steps for GGA+U method
Dear Prof. Blaha and users Can anyone tell me the steps to be carried out for GGA+U method Thanks in advance Regards 2015-05-29 18:55 GMT+07:00 Sayah Jamal : > Dear Prof. Blaha and users > > > Can anyone tell me the steps to be carried out for GGA+U method > > Thanks in advance > Regards > ___ 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] How to use the ElaStic1.0 package to calculate the elastic properties
Hello all the developpers of wien2k I want to know how to use the package ElaStic 1.0 to calculate the elastic properties within wien2k . As you know there is a tutorial to use this package within exciting package but there is not any one for wien2k. I have tried to use the above tutorial as guiding but i got some problems. I will be very grateful -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] steps for GGA+U method
1) Select GGA during init_lapw (or later by modifying case.in0) [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07478.html ] As described in section "4.5.6 Orbital potentials" on page 47 in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]: 2) Create case.inorb and case.indm (or indmc if the calculation is complex) [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07655.html ] 3) Run the spin-polarized calculation with the -orb flag: runsp_lapw -orb [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05434.html ] On 5/29/2015 5:55 AM, Sayah Jamal wrote: Dear Prof. Blaha and users Can anyone tell me the steps to be carried out for GGA+U method Thanks in advance Regards ___ 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] How to use the ElaStic1.0 package to calculate the elastic properties
See the README file in ElaStic_1.0.tar.gz at http://exciting-code.org/elastic . On 5/29/2015 9:23 AM, Abed Reg wrote: Hello all the developpers of wien2k I want to know how to use the package ElaStic 1.0 to calculate the elastic properties within wien2k . As you know there is a tutorial to use this package within exciting package but there is not any one for wien2k. I have tried to use the above tutorial as guiding but i got some problems. I will be very grateful -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] steps for GGA+U method
Dear Prof. Blaha and users Can anyone tell me the steps to be carried out for GGA+U method Thanks in advance Regards ___ 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
