[Wien] Fraction of exact exchange for a full hybrid calculation

[Laurence Marks]

If, truly, the only thing you know is the unit cell parameter, then...you
find another project.

If you know chemical composition, approximate atomic positions, valence
states then you use standards that are comparable.

On Fri, Dec 1, 2017 at 3:56 PM, Wahid Kamal <kamal.wahhid at gmail.com> wrote:

> Thank you Prof. Laurence Marks
>
> I want to study a material from where I have only the cell parameter that
> is known, how to estimate alpha in this case?
>
> 2017-12-01 22:07 GMT+01:00 Wahid Kamal <kamal.wahhid at gmail.com>:
>
>> Dear wien2k users;
>>
>> how to choose the fraction of exact exchange for a full hybrid
>> calculation?
>> can it take an alpha = 1 value for more precision?
>>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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