[Pw_forum] About F_QHA.x

[Yamit]

Dear Prof. Eyvaz Isaev

Thank your explanations!

On Tue, 25 May 2010 04:26:33 +0530  wrote
>Hi,
> One can see there is excellent agreement with the experimental data. >So, the conversion prescribed in F_QHA.f90 is correct. Please check >again experimental data for Si (may be it is in cal/mol/K?).

> You can note that 4.6966*1.985=9.32 cal/mol/K, not too far from >experimental data you provided C_v(300K)=9.789. Besides, may be >experimental value is C_p, but not C_v.

I would like to correct a mistake in last post, for Si,  C (298 K) = 19.789 J.mol^{-1}.K^{-1} (and not 9.789 J.mol^{-1}.K^{-1} ) (Sorry for it.)

For Si, C_p - C_v < 0.004 (Ref.:Flubacher et.al, Phil Mag, 4: 39, 273 — 294)

Also, from PRB, 50, 14587, C_v {~300} ~ 20 J.mol^{-1}.K^{-1}


Regards
Amit N. Harode




Well, let me add that I have found experimental C_v for Al (Phys. Rev. 162, 549). From Table II CV(300K)=22.91(J/mol/K) and C_v(500K)=24.23(J/mol/K)