[Wien] Deviation of elastic constants from reference values

[Muhammad Sajjad]

I have repeated the calculations many times but could not get the
comparable values. Although change of XC potential provides C44 values very
close to that of experimental study but other elastic constants C11, C12
deviates widely. As I am doing first time such calculations so do not have
much idea how to work in right direction.

Waiting for suggestions

On Sun, Jan 11, 2015 at 6:59 AM, Muhammad Sajjad <sajjadpu at gmail.com> wrote:

> 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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>
>
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