[QE-users] 0.0000 in QHA outputs

[Lorenzo Paulatto]

> Let me try D3Q code.
>

If you can compile your own version of QE, you may want to use a recent snapshot of espresso+d3q, as I have added a few features recently.
https://mycore.core-cloud.net/index.php/s/1RxbPmcxvHunFVF (https://link.getmailspring.com/link/D84D3DDC-75E3-404B-A829-E30C74FB10F0@getmailspring.com/0?redirect=https%3A%2F%2Fmycore.core-cloud.net%2Findex.php%2Fs%2F1RxbPmcxvHunFVF&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
cheer

--
Lorenzo Paulatto - Paris
On Mar 24 2021, at 10:01 am, Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:
> 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 (mailto: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 (mailto: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
> > >
> > >
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu (http://www.max-centre.eu))
> > > users mailing list users at lists.quantum-espresso.org (mailto:users at lists.quantum-espresso.org)
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu (http://www.max-centre.eu))
> > users mailing list users at lists.quantum-espresso.org (mailto:users at lists.quantum-espresso.org)
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210324/62aacd08/attachment.html>