[Wien] the linear specific heat coefficient

[Peter Blaha]

> I calculated the linear specific heat coefficient by
> wien2k package. the value of the linear specific heat
> coefficient and DOS at Fermi level in case.output are
> 170mJ/molK2 and 132.16 state/Ry respectively. But from
> my DOS plot, the DOS value at Fermi level is 9.4 eV/Ry
> thus the linear specific heat coefficient mustn’t be
> 170 mJ/molK2 . is any thing  wrong in my calculations.
> Which formula use for calculation of the linear
> specific heat coefficient in wien2k package.

I'm not sure about the numbers and units you quote above.
However: Did you update the WIEN2k code. There was a bugreport several 
month (one year ?) ago, and the Gamma calculations was wrong in the old 
version!

Check tetra.f , it should contain a line like:
            
fermDEN(ind)=fermDEN(ind)*(pi**2)/3.d0*(6.3336303d-6)**2*6.0221d23*13.6058d0*1.60219d-19*1000.d0
 
Regards

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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