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[BOTTIN Francois <francois.bottin@cea.fr>]

Hi,

If you want to use the triple band/FFT/k-point parallelization, you have to use the following keywords:
paral_kgb=1, wfoptalg=4, nloalg=4, fftalg=401, intxc=0, and fft_opt_lob=2.
This defines the triple parallelization (paral_kgb=1) with LOBPCG (wfoptalg=4) and the FFT of Goedecker (fftalg=401)
with zero padding. The other heywords indicate some limitations which remain (intxc=0 and nloalg=4) or optimization ( fft_opt_lob=2) in LOBPCG.

For the other keywords of this parallelization (npband, npfft, npkpt ...) see
http://www.abinit.org/Infos_v5.6/input_variables/varpar.html#paral_kgb

Francois

Manuel Pérez Jigato a écrit :

20081217134209.ay3i8mzurs4kk84c@webmail4.kuleuven.be" type="cite">hi

there exist several input options for parallel running

fft_opt_lob

paral_kgb

paral_rf

except for the last one, which i guess is not needed except for perturbation theory, the first two, can they be used for standard LDA calculations?
i guess they both involve the lobpcg method. Are they compatible with Goedecker-FFT?

thanks

Manuel Perez Jigato
KU Leuven





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