[Wien] Unusually long cpu time in lapw1

[Farshad Nejadsattari]

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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