[Wien] bulk modulus twice bigger than calculated by vasp code

[apostnik at uni-osnabrueck.de]

Otherwise (because of "twice" in your message) the chances are that
you take the energy per NOT the same number of atoms?
Or messed about with units (Ang/a.u.)?
In any case, it would make sense to compare one Ene(Vol) plot
against the other, to see if both are smooth and reasonable.
Not enough to compare just the numbers of bulk modulus;
the blind fitting can give you anything.

Good luck

Andrei Postnikov



> Most likely this is rather simple:
>
> Either in the WIEN2k or in the VASP calculations (or in both ?) you made
> some
> severe mistakes.
>
>
>
> Am 15.08.2011 20:43, schrieb ahmed amine:
>>
>> dear all
>>
>> i have recently calcul a bulk modulus for a cubic structure and found it
>> twice bigger than calculated by vasp code
>> so i woder what is a the problem
>> for the information a perfomed the calculation with spin polarised and
>> spin-orbit to make such
>> but the same result i found
>> thank you all
>>
>>
>>
>>
>>
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