[QE-users] 0.0000 in QHA outputs

[Lorenzo Paulatto]

Dear KC,
the QHA package has not been maintained in a while, but there are otehr QHA packages that can easily interface with QE. One, written by me, is included in the D3Q code <https://anharmonic.github.io/thermal2/#d3_qhax-1 (https://link.getmailspring.com/link/487F4982-0A00-40F9-A327-876653D92EE7@getmailspring.com/0?redirect=https%3A%2F%2Fanharmonic.github.io%2Fthermal2%2F%23d3_qhax-1&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)>, I think there is another one in the thermo_pw <https://dalcorso.github.io/thermo_pw/ (https://link.getmailspring.com/link/487F4982-0A00-40F9-A327-876653D92EE7@getmailspring.com/1?redirect=https%3A%2F%2Fdalcorso.github.io%2Fthermo_pw%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)> codes.

hth

--
Lorenzo Paulatto - Paris
On Mar 24 2021, at 5:10 am, Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:
> Dear Quantum Espresso/QHA Users
> I am trying to calculate the entropy of a molecule (49atoms, C and H) in the gas phase using QHA provided with QE6.6.
> I could run the examples supplied with the QHA code.
> But when I run it for H2 molecule, I always get 0.0000 in the case(H2).QHA.out file.
> Similar information (0.000) is written in other files also.
>
> What could be wrong?
> I have edited the Edit_Me file properly.
> Few header rows from H2.QHA.out file is mentioned below while the entire directory can be downloaded from here (https://link.getmailspring.com/link/487F4982-0A00-40F9-A327-876653D92EE7@getmailspring.com/2?redirect=https%3A%2F%2Fwe.tl%2Ft-EfBU7ZFvWE&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).
>
> # Zero vibration energy: 0.0000000000 (Ry/cell)
> # Phonon DOS norm : 0.000000 ! 3N for check purpose, N number of atoms in the unit cell
> # T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N modes), S in k_B
> #
> # T E_internal F_vibration Specific heat (C_v) Entropy
> ############################################################################################################
> 5.00 0.0000000000 0.0000000000 0.0000000000 0.0000000000 >> I used step 0.75 too
> 10.00 0.0000000000 0.0000000000 0.0000000000 0.0000000000
> 15.00 0.0000000000 0.0000000000 0.0000000000 0.0000000000
> 20.00 0.0000000000 0.0000000000 0.0000000000 0.0000000000
>
>
> Any help would be appreciated.
>
> Regards
>
> KC Bhamu(Ph.D.)
> University of Ulsan
> South Korea
>
>
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