[Wien] Unusually long cpu time in lapw1

[Pascal Boulet]

All right, thank you for the answer, and good to know. Well, in fact I have never investigated H-containing system with Wien2k so far.

Pascal


Le 9 juin 2015 à 16:25, Laurence Marks <L-marks at northwestern.edu> a écrit :

> He is right to use 3 when there are small RMTs such as ~0.5 for H.
> 
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody else has thought"
> Albert Szent-Gyorgi
> 
> On Jun 9, 2015 09:24, "Pascal Boulet" <pascal.boulet at univ-amu.fr> wrote:
> 
> 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
>> Getreidemarkt 9, A-1060 Vienna, Austria
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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
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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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