[Wien] Unusually long cpu time in lapw1

[Gavin Abo]

WIEN2k-FAQ: How to set a good RKmax value?
http://www.wien2k.at/reg_user/faq/rkmax.html

On 6/9/2015 8:23 AM, Pascal Boulet 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 
> <mailto: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 <mailto: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
>>     Tel: +43-1-5880115671 <tel:%2B43-1-5880115671>
>>     Fax: +43-1-5880115698 <tel:%2B43-1-5880115698>
>>     email: pblaha at theochem.tuwien.ac.at
>>     <mailto:pblaha at theochem.tuwien.ac.at>
>>     -----------------------------------------
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>>
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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 <mailto:pascal.boulet at univ-amu.fr>
> /Afin de respecter l'environnement, merci de n'imprimer cet email que 
> si nécessaire./
>
>
>
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