Dear Prof. Blaha and users
Can anyone tell me the steps to be carried out for GGA+U method
Thanks in advance
Regards
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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
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
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
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
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