[Wien] Unusually long cpu time in lapw1

[Laurence Marks]

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
>> Tel: +43-1-5880115671
>> Fax: +43-1-5880115698
>> email: 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
>  *Afin de respecter l'environnement, merci de n'imprimer cet email que si
> nécessaire.*
>
>
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