[Wien] Deviation of elastic constants from reference values

[Peter Blaha]

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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-- 
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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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