[Pw_forum] fqha.x

[Eyvaz Isaev]

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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