[Wien] Deviation of elastic constants from reference values

[Muhammad Sajjad]

Dear Bala

Thank you for guidance. before I was running ./*eos.job
 ./*rhomb.job    and    ./*tetra.job.
Now I should run simply "runsp_lapw". What is the complete command? Does it
mean, that I need to run only once or what about rhomb and tetra jobs?

>From wien2k site I am reading a document (a package for calculating elastic
tensors of cubic) and found the command runsp_lapw -ec 0.0001 -in1new 2. Is
it the complete command.

I am sorry for being so specific due to inexperience.

True regards


On Tue, Jan 13, 2015 at 1:00 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> You have to edit the scripts    eos.job ...   (last line in your
> instructions) and select  runsp_lapw   instead of run_lapw
>
> On 01/12/2015 05:09 PM, Muhammad Sajjad wrote:
>
>> Dear L. Dobysheva and S. Cottenier
>>
>> The said error is is still persisting. I am following the steps sent by
>> one of my friends and attached herewith. I run an SCF first and then
>> followed these steps. Also I have select spin but same error is
>> appearing. Truly speaking it is my lack of knowledge in calculating
>> elastic constant so not getting the right way.
>> Looking for more suggestions
>> True Regards
>>
>> On Mon, Jan 12, 2015 at 6:14 AM, Lyudmila Dobysheva <lyuka17 at mail.ru
>> <mailto:lyuka17 at mail.ru>> wrote:
>>
>>     On 12.01.2015 15:00, Muhammad Sajjad wrote:
>>
>>         Right . when I select the spin i found error in the start
>> (eos___0.0
>>         DSTART ENDS
>>         1.264u 0.008s 0:01.27 99.2%0+0k 0+200io 0pf+0w
>>            LAPW0 END
>>         LAPW1 - Error
>>           >   stop error
>>         ERROR status in eos___0.0
>>
>>
>>     I think that program is mixing spin-polarized and non-spin-polarized
>>     cases here. Start from a fresh directory. And if something is wrong
>>     check case.error files
>>
>>
>>     Best wishes
>>        Lyudmila Dobysheva
>>     ------------------------------__----------------------------
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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