[Wien] steps for GGA+U method

2015-05-29 Thread 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

Re: [Wien] steps for GGA+U method

2015-05-29 Thread 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 2015-05-29 18:55 GMT+07:00 Sayah Jamal sayahj...@gmail.com: Dear Prof. Blaha and users Can anyone tell me the steps to be carried out for GGA+U method Thanks in advance

Re: [Wien] How to use the ElaStic1.0 package to calculate the elastic properties

2015-05-29 Thread Gavin Abo
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

[Wien] How to use the ElaStic1.0 package to calculate the elastic properties

2015-05-29 Thread Abed Reg
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

Re: [Wien] steps for GGA+U method

2015-05-29 Thread Gavin Abo
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