<br><div>Dear KC,</div><div>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 <<a href="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" title="https://anharmonic.github.io/thermal2/#d3_qhax-1">https://anharmonic.github.io/thermal2/#d3_qhax-1</a>>, I think there is another one in the thermo_pw <<a href="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" title="https://dalcorso.github.io/thermo_pw/">https://dalcorso.github.io/thermo_pw/</a>> codes.</div><br><div>hth</div><br><br><div><signature id="local-80497166-1ed1">--<br><span style="font-size:0.9em;color:gray;">Lorenzo Paulatto - Paris<span></span></span></signature></div><div class="gmail_quote_attribution">On Mar 24 2021, at 5:10 am, Dr. K. C. Bhamu <kcbhamu85@gmail.com> wrote:</div><blockquote><div><div class="gmail_default"><font style="font-size:large">Dear Quantum Espresso/QHA Users</font></div><div class="gmail_default"><font style="font-size:large">I am trying to calculate the entropy of a molecule (49atoms, C and H) in the gas phase using QHA provided with QE6.6.</font></div><div class="gmail_default"><font style="font-size:large">I could run the examples supplied with the QHA code.</font></div><div class="gmail_default"><font style="font-size:large">But when I run it for H2 molecule, I always get 0.0000 in the case(H2).QHA.out file.</font></div><div class="gmail_default"><font style="font-size:large">Similar information (0.000) is written in other files also.</font></div><div class="gmail_default"><br></div><div class="gmail_default"><font style="font-size:large">What could be wrong?</font></div><div class="gmail_default"><font style="font-size:large">I have edited the Edit_Me file properly.</font></div><div class="gmail_default"><font style="font-size:large">Few header rows from H2.QHA.out file is mentioned below while the entire directory can be downloaded from </font><font style="font-size:large"><a href="https://link.getmailspring.com/link/487F4982-0A00-40F9-A327-876653D92EE7@getmailspring.com/2?redirect=https%3A%2F%2Fwe.tl%2Ft-EfBU7ZFvWE&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="https://we.tl/t-EfBU7ZFvWE">here</a></font><font style="font-size:large">. </font></div><div class="gmail_default"><br></div><div class="gmail_default"><div><font style="font-size:large"># Zero vibration energy:      0.0000000000  (Ry/cell)</font></div><div><font style="font-size:large"># Phonon DOS norm      :      0.000000      ! 3N for check purpose, N number of atoms in the unit cell</font></div><div><font style="font-size:large"># T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N modes), S in k_B</font></div><div><font style="font-size:large">#</font></div><div><font style="font-size:large">#   T         E_internal        F_vibration          Specific heat (C_v)       Entropy</font></div><div><font style="font-size:large">############################################################################################################</font></div><div><font style="font-size:large">    5.00      0.0000000000      0.0000000000           0.0000000000          0.0000000000  </font><font style="font-size:large"><strong><span style="color:#0000ff">>> I used step 0.75 too</span></strong></font></div><div><font style="font-size:large">   10.00      0.0000000000      0.0000000000           0.0000000000          0.0000000000</font></div><div><font style="font-size:large">   15.00      0.0000000000      0.0000000000           0.0000000000          0.0000000000</font></div><div><font style="font-size:large">   20.00      0.0000000000      0.0000000000           0.0000000000          0.0000000000</font></div></div><div class="gmail_default"><br></div><div class="gmail_default"><div class="gmail_default"><font style="font-size:large">Any help would be appreciated.</font></div><div class="gmail_default"><br></div><div class="gmail_default"><font style="font-size:large">Regards</font></div><div class="gmail_default"><br></div><div class="gmail_default"><font style="font-size:large">KC Bhamu(Ph.D.)</font></div><div class="gmail_default"><font style="font-size:large">University of Ulsan</font></div><div class="gmail_default"><font style="font-size:large">South Korea</font></div></div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</div><div>users mailing list users@lists.quantum-espresso.org</div><div>https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote><img class="mailspring-open" alt="Sent from Mailspr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