[Wien] Deviation of elastic constants from reference values

[Muhammad Sajjad]

Dear L. Dobysheva
Thank you for suggestions. Please explain what do you mean by " And do pay
attention that you are in the minimum of energy in all the three
calculations." I could not understand what to do?
Also do I need to select spin-polarization?

True Regards

On Mon, Jan 12, 2015 at 5:58 PM, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:

> On 11.01.2015 17:23, Muhammad Sajjad wrote:
>
>> Although change of XC potential provides C44 values
>> very close to that of experimental study but other elastic constants
>> C11, C12 deviates widely.
>>
>
>   I got negative values.
>>
>
> Negative because you took too small number of k-points
>
>  What number of k-points i should select then?
>>
> Recently I did an fcc Al calculation, it demanded 30-40 000 Nk points in
> the BZ for good values. And do pay attention that you are in the minimum of
> energy in all the three calculations.
>
> As Prof Blaha wrote: spin-polarization for Fe.
>
> Best wishes
>   Lyudmila Dobysheva
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