[Wien] Unusually long cpu time in lapw1

[Suvadip Das]

I will be more careful with my phone in the future.
Thanks and Regards,
Suvadip.

On Mon, Jun 8, 2015 at 5:16 PM, Suvadip Das <deep.phys08 at gmail.com> wrote:

> 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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>>
>
>
>
> --
> “The only thing necessary for the triumph of evil is for good men to do
> nothing.”-Edmund Burke
>



-- 
“The only thing necessary for the triumph of evil is for good men to do
nothing.”-Edmund Burke
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