[Wien] Unusually long cpu time in lapw1

[Peter Blaha]

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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-- 
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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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