[Wien] Unusually long cpu time in lapw1

[Pascal Boulet]

Hello,

Why do you set rkmax to such a small value (3)? My little experience tells me that the larger rkmax the better the accuracy of the calculation. The  default value of 7 is most of the time a good choice…

Pascal

Le 9 juin 2015 à 14:25, Farshad Nejadsattari <fneja083 at uottawa.ca> a écrit :

> Thank you professor Blaha for your guidance,
> 
>    I think the problem was with the number of k-points that I used, I reduced the number and now the SCF cycles are being completed with less cpu time consumed.
> 
> with regards,
> 
> Farshad Nejadsattari
> 
> On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> Clearly, 1000 k-points (at least in a first scf cycle) are much too much.
> 
> In any case, do:
> 
> top        does it show a running lapw1 ? Is it using (near 100%) cpu time. ?
> Is there enough memory on this computer ?
> 
> and check   case.output1(up ?)
> 
> It lists every k-point (matrix size and cpu-time. So even from a partial output1 file you
> should see how long one k-point takes and can estimate how long all should last.
> 
> 
> 
> 
> Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:
> Dear Professor Blaha and wien2k community,
> 
>     I am working on a structure composed of Fe, Se, O, H and Li atoms, the initialization steps for the SCF calculations proceeded without any problem, though after almost
> a week of running the calculations nonstop, the first iteration of the SCF cycle has not yet been completed, it is still at the lapw1 stage.
>     I have worked on other compounds of rather higher complexity and never have faced this type of problem, I would truly appreciate your assistance in resolving this issue.
> 
>     I have attached my case.struct file below and in the initialization procedure I have used a separation energy of -6 Ry, 1000 k- points and an rkmax of 3 because of the
> existence of hydrogen (I have also tried rkmax 5).
> 
> with regards,
> 
> Farshad Nejadsattari
> 
> 
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> 
> -- 
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
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> email: pblaha at theochem.tuwien.ac.at
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.boulet at univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.

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