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 <paul...@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-a327-876653d92...@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-a327-876653d92...@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 <kcbham...@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-a327-876653d92...@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) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > [image: Sent from Mailspring] > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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