<div dir="auto"><div>Dear Lorenzo,</div><div dir="auto">Thank you for the information.</div><div dir="auto">I don't have good experience with thermo_pw.</div><div dir="auto"><br></div><div dir="auto">Let me try D3Q code.</div><div dir="auto"><br></div><div dir="auto">Thank you</div><div dir="auto">Bhamu<br><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Wed, Mar 24, 2021, 17:52 Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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" target="_blank" rel="noreferrer">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/" target="_blank" rel="noreferrer">https://dalcorso.github.io/thermo_pw/</a>> codes.</div><br><div>hth</div><br><br><div><u></u>--<br><span style="font-size:0.9em;color:gray">Lorenzo Paulatto - Paris<span></span></span><u></u></div><div>On Mar 24 2021, at 5:10 am, Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">kcbhamu85@gmail.com</a>> 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" target="_blank" rel="noreferrer">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 (<a href="http://www.max-centre.eu" target="_blank" rel="noreferrer">www.max-centre.eu</a>)</div><div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a></div><div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank" rel="noreferrer">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote><img alt="Sent from Mailspring" width="0" height="0" style="border:0;width:0;height:0" src="https://link.getmailspring.com/open/487F4982-0A00-40F9-A327-876653D92EE7@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">_______________________________________________<br>
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