[Wien] Unusually long cpu time in lapw1

[Suvadip Das]

Hi Everyone,
Kindly ignore my previous message. I am sorry it was a phone malfunction, I
was not aware of.
Thanks and Regards,
Suvadip.

On Mon, Jun 8, 2015 at 4:48 PM, deep.phys08 at gmail.com <deep.phys08 at gmail.com
> wrote:

> Titt
>
> Sent from my HTC One™ S on T-Mobile. America’s First Nationwide 4G
> Netwwwwork.u56
>
>
>
> ----- Reply message -----
> From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Subject: [Wien] Unusually long cpu time in lapw1
> Date: Mon, Jun 8, 2015 2:14 PM
>
>
> 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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