[Pw_forum] fqha.x

[Shriram Shivaraman]

Thanks a lot, Eyvaz. I found the fqha.f90 code on the forum and compiled 
it with mpif77 to get the executable. I am not a physics major, so I 
don't understand the code completely. So, I have a question - please 
excuse me if it is grossly incorrect. I expect the free energy F to 
equal E at zero temperature. But, the F I obtain from the code is 
positive at T=0 and becomes negative at larger T. Could you please 
explain this?

Thanks,
Shriram

Eyvaz Isaev wrote:
> Hi Shrihram,
>  
>   I'm facing some trouble running this program and hope someone can help 
> me out. I'm using the dos file generated in example 06 to calculate the 
> free energy. But, when I give the input to fqha.x as alas.phdos, for any 
> temperature, the free energy turns out to be zero. I'm not sure what is 
> going wrong here. Can someone please help?
>
> The answer is quite simple: as usual \omega(1) =0, and dos(1)=0, so, you can not 
> calculate  \ln(2sinh(\hbar\omega/2kT)). The starting point has to be 2.
>
> But I think if you find QHA code sent to the forum you will gain much more.
>
> Bests,
> Eyvaz.
>
>
> Thanks,
> Shriram
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