[Wien] forces and APW+lo

[Jorissen Kevin]

Yes.
 
THere are limitations (see http://www.wien2k.at/reg_user/limitations/ ):
* no correct forces for spin-orbit
* no correct forces for LDA+U
 
Apart from that, forces should be okay.
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Leonardo Pisani
Verzonden: di 19-10-2004 11:59
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] forces and APW+lo



Dear Wien users,

in wien2k forces are implemented following Kohler et al. for the LAPW
basis.
Are they automatically implemented also for the APW+lo basis ?


Thank you very much.

Best Regards,
Leonardo pisani.

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