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Can PAW method be used in response calculation?
Posted: Fri Jun 17, 2011 3:50 pm
by hhwj340
Can PAW method be used in response calculation?
Re: Can PAW method be used in response calculation?
Posted: Fri Jun 17, 2011 5:39 pm
by Boris
Hi
Not yet. But should be available soon, I guess.
Re: Can PAW method be used in response calculation?
Posted: Sat Jun 18, 2011 9:19 am
by Robin
PAW can be used in the linear optical response calculation and gives almost the same converged results as NCP according to my tests. I find using PAW reduce the CPU time only a little but the memory consumption a lot.
Sincerely,
Guangfu Luo
Re: Can PAW method be used in response calculation?
Posted: Fri Jun 24, 2011 10:31 pm
by jzwanzig
In abinit-6.6.3, the official release, electric field and phonons are working for DFPT with PAW. We are finding the electric field code to be working very well and are getting very nice results with it. I have not done as much with the phonon code yet but at the Gamma point it is certainly working very well.
Re: Can PAW method be used in response calculation?
Posted: Tue Jul 05, 2011 11:34 pm
by proffess
Dear Developers,
Is it correct that in the current version of Abinit (6.8.1) one cannot combine PAW and GGA functionals (like PBEsol, AM05) to compute phonons?
Thanks.
Re: Can PAW method be used in response calculation?
Posted: Wed Jul 06, 2011 12:31 pm
by jzwanzig
Yes, it is correct, it appears to be still limited to LDA.