[SOLVED] Mysterious error in d/dk-calculation

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schumann

[SOLVED] Mysterious error in d/dk-calculation

Post by schumann » Mon Mar 08, 2010 2:28 pm

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
Attachments
bicro3.log
log file
(141.77 KiB) Downloaded 411 times
prim_bicro3.rf.in
input file
(4.18 KiB) Downloaded 430 times

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torrent
Posts: 127
Joined: Fri Aug 14, 2009 7:40 pm

Re: Mysterious error in d/dk-calculation

Post by torrent » Mon Mar 08, 2010 3:10 pm

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).
Marc Torrent
CEA - Bruyères-le-Chatel
France

schumann

Re: Mysterious error in d/dk-calculation

Post by schumann » Mon Mar 08, 2010 3:41 pm

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

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