[Wien] Deviation of elastic constants from reference values

[Peter Blaha]

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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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