> 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-e30c74fb1...@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 <kcbham...@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 <paul...@gmail.com > (mailto: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 > > (mailto: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 > > > (http://www.max-centre.eu)) > > > users mailing list users@lists.quantum-espresso.org > > > (mailto:users@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@lists.quantum-espresso.org > > (mailto:users@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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