[Wien] Deviation of elastic constants from reference values

Muhammad Sajjad sajjadpu at gmail.com
Mon Jan 12 17:09:46 CET 2015


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> 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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