Hi everyone,
I'm trying to do PAW+U a phonon calculation at Gamma. The ground-state calculation works fine, but the following d/dk calculation stops with an error I don't understand. (I did the same calculation with pseudopotentials before, where it worked.) I attached the input and log. (GS WFK is read from disk.)
Hope, you can help me.
Thanks in advance,
Silvia
[SOLVED] Mysterious error in d/dk-calculation [SOLVED]
Moderators: mverstra, joaocarloscabreu
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schumann
[SOLVED] Mysterious error in d/dk-calculation [SOLVED]
- Attachments
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bicro3.log- log file
- (141.77 KiB) Downloaded 422 times
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- prim_bicro3.rf.in
- input file
- (4.18 KiB) Downloaded 442 times
Re: Mysterious error in d/dk-calculation
I'm trying to do PAW+U a phonon calculation at Gamma
Phonon computation with PAW is not yet open for users (all the more with +U)... It is still "under construction".
Single ddk calculation is possible (as well as response to electric field).
Phonon computation with PAW is not yet open for users (all the more with +U)... It is still "under construction".
Single ddk calculation is possible (as well as response to electric field).
Marc Torrent
CEA - Bruyères-le-Chatel
France
CEA - Bruyères-le-Chatel
France
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schumann
Re: Mysterious error in d/dk-calculation
Thank you for your quick response.
Is there a possibility to do LDA+U phonons with pseudopotentials? All I found on abinit.org considered PAW+U.
Thanks, Silvia
Is there a possibility to do LDA+U phonons with pseudopotentials? All I found on abinit.org considered PAW+U.
Thanks, Silvia