[Wien] Deviation of elastic constants from reference values

[Muhammad Sajjad]

Dear P. Bala
I did not select the spin. sometime I got negative values. What number of
k-points i should select then?
Kind regards

On Sun, Jan 11, 2015 at 5:18 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Did you make a spin-polarized calculation ???
> C44 gets soft without magnetism (phase transition to non-magnetic fcc/hcp
> Fe)
>
> And 3000k (in the full BZ) for Fe ??? Very inaccurate.
>
> Am 10.01.2015 um 18:42 schrieb Muhammad Sajjad:
>
>> Dear Users
>>
>> I am using WINE2K 11 version and computing elastic constants for Fe.
>>
>> The computed elastic constants are
>> c11 = 304.760951
>> c12 = 118.317319
>> c44 = 367.255487
>>
>> I want to compare these values with
>> C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa
>>
>> Please suggest the possible solution. I have used 3000 as well as 5000
>> k-points. In all kinds of calculation, the potential WC.GGA is used. Also I
>> used the structure
>> (attached here with) downloaded from COD crystallography site.
>> True Regards
>> Dr. Sajjad
>>
>>
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>>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
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