[QE-users] 0.0000 in QHA outputs

[Dr. K. C. Bhamu]

Dear Lorenzo,
Thank you for the information.
I don't have good experience with thermo_pw.

Let me try D3Q code.

Thank you
Bhamu

On Wed, Mar 24, 2021, 17:52 Lorenzo Paulatto <paulatz at gmail.com> wrote:

>
> 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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