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<p class="MsoNormal"><span lang="EN-US">Yes, there are several smaller imaginary frequencies. I haven’t seen anyone use thermo_pw to calculate the free energy of electrocatalysis, and I suspect that thermos_pw can’t calculate the energy. I will calculate it
again after relax the intermediates, thank you very much!</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">--<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Postgraduate Yun Yang<o:p></o:p></span></p>
<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US">School of Chemical Science and Technology<o:p></o:p></span></p>
<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US">Yunnan University<o:p></o:p></span></p>
<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US">2 North Road of Green Lake, Kunming 650091, Yunnan, China<o:p></o:p></span></p>
<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US">Tel.:+86-871-65033723, Fax: +86-871-65033679, E-mail: yy9702@mail.ynu.edu.cn<o:p></o:p></span></p>
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<p class="MsoNormal" style="border:none;padding:0cm"><b>发件人<span lang="EN-US">: </span>
</b><span lang="EN-US"><a href="mailto:yy9702@outlook.com">Yun Yang</a><br>
</span><b>发送时间<span lang="EN-US">: </span></b><span lang="EN-US">2021</span>年<span lang="EN-US">6</span>月<span lang="EN-US">30</span>日<span lang="EN-US"> 22:00<br>
</span><b>收件人<span lang="EN-US">: </span></b><span lang="EN-US"><a href="mailto:thermo_pw-forum@lists.quantum-espresso.org">thermo_pw-forum@lists.quantum-espresso.org</a><br>
</span><b>主题<span lang="EN-US">: </span></b><span lang="EN-US">The free energy of the adsorbed molecule</span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Dear thermo_pw user<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am try to calculate electrocatalytic reduction of carbon dioxide with thermos_pw.1.4.1, but when I calculate the free energy of the adsorbed molecule, the contribution of vibration entropy is nearly 10 times larger
than that calculated by other software and the Zero point vibration energy is similar. My calculation flow is first relax the intermediates with high convergence accuracy, than perform thermos_pw.x for calculate the free energy of adsorbed molecules with fixed
the slab. My question is does thermos_pw support this and why does the calculation make such a big difference. Here are the ph_control and thermo_control:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">&INPUTPH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> tr2_ph=1.0d-16,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> prefix='CoN4-CO',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> fildyn='CoN4-CO.dyn',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> ldisp=.TRUE.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> trans=.TRUE.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> nat_todo=2,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> nq1=1,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> nq2=1,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> nq3=1,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">32 33<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">&INPUT_THERMO<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> what='scf_disp',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> nq1_d=192, <o:p>
</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> nq2_d=192, <o:p>
</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> nq3_d=192,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> ltherm_dos=.FALSE.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt"> ltherm_freq=.TRUE.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you very much in advance for your time<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Sincerely yours<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">--<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Postgraduate Yun Yang<o:p></o:p></span></p>
<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US">School of Chemical Science and Technology<o:p></o:p></span></p>
<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US">Yunnan University<o:p></o:p></span></p>
<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US">2 North Road of Green Lake, Kunming 650091, Yunnan, China<o:p></o:p></span></p>
<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US">Tel.:+86-871-65033723, Fax: +86-871-65033679, E-mail: yy9702@mail.ynu.edu.cn<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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