[Pw_forum] Disparities between HPC's

[Jack Davis]

Dear All,

I am continuing to have issues with this newer build of QE. The code has been commented out by the service manager but my input is now falling to converge. Instead of hitting the previous error the program will just produce hundreds of iterations for as long as the wall time allows.

I have added a high ecutrho to my input on both systems.

Is there an issue using this particular pseudopotential with QE 5.0.1, or are my cut offs too high?

Again the calculations converge on the second HPC service.

Please find the input used on both HPC's attached.

Thank you for you help,

Jack Davis

School of Chemistry
University of Birmingham


On 7 Feb 2013, at 16:36, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr<mailto:lorenzo.paulatto at impmc.upmc.fr>> wrote:

On 7 February 2013 16:58, Kucukbenli Emine <emine.kucukbenli at epfl.ch<mailto:emine.kucukbenli at epfl.ch>> wrote:
3.encourage users to report these pseudopotentials because i think it is most of the time due to a very hard pseudo..


...or a very soft pseudo. If the augmentation spheres of different pseudos overlap, the generalized orthogonality of projectors and atomic pseudo-wavefunctions does not hold anymore: for functions from different atoms it is assumed but not imposed. Under this condition the positive definiteness of dr2 is not guaranteed any more.

Another face of this problem: when using real-space augmentation charge you will get wrong total charge. The error message tells you to "increase cutoff", but it will not not help in this case.

It's a tricky situation: if the pseudo is too hard \beta delocalizes because of aliasing in the Fourier transform; if the pseudo is too soft \beta just overlaps. In any case the result is that we have interference between different augmentation spheres.

I've spent an afternoon in a naive effort to reimpose orthonormality on the G-space grid but could not finish before having to move on more urgent matters. If any good-soul has some time to dedicate to this issue...

--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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