[Wien] Deviation of elastic constants from reference values

[Muhammad Sajjad]

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 varied the volume from -16 to 10 with step of 2. In tetra and rhomb case
i change from -6 to 6 with step of 1. what should i do now?

True Regards

On Mon, Jan 12, 2015 at 4:58 AM, 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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