<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=gb2312">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:SimSun;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:"\@DengXian";
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:"\@SimSun";
panose-1:2 1 6 0 3 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
font-size:11.0pt;
font-family:DengXian;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 90.0pt 72.0pt 90.0pt;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="ZH-CN" link="blue" vlink="#954F72" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US">No, I didn</span>’<span lang="EN-US">t fixed the atoms for relax, attached is my input file.</span><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Please help me, thanks very much!</span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">--<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">Postgraduate Yun Yang<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">School of Chemical Science and Technology<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">Yunnan University<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">2 North Road of Green Lake, Kunming 650091, Yunnan, China<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">Tel.:+86-871-65033723, Fax: +86-871-65033679, E-mail: yy9702@mail.ynu.edu.cn<o:p></o:p></span></p>
<div style="mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="border:none;padding:0cm"><b><span lang="EN-US">From: </span>
</b><span lang="EN-US"><a href="mailto:yy9702@outlook.com">Yun Yang</a><br>
<b>Sent: </b>2021</span>年<span lang="EN-US">7</span>月<span lang="EN-US">1</span>日<span lang="EN-US"> 20:50<br>
<b>To: </b><a href="mailto:thermo_pw-forum@lists.quantum-espresso.org">thermo_pw-forum@lists.quantum-espresso.org</a><br>
<b>Subject: </b>RE: The free energy of the adsorbed molecule</span></p>
</div>
<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">I tried again to improve the relax convergence accuracy, for forc_conv_thr=1.0d-05, but there still 3N imaginary frequencies, which I though was unreasonable.</span><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">Here are the vibrational frequencies of a carbon monoxide molecule adsorbed over a surface.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 1- 1) = -235.7 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 2- 2) = -199.4 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 3- 3) = -185.2 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 4- 4) = -58.0 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 5- 5) = -49.5 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 6- 6) = -29.6 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 94- 94) = 68.8 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 95- 95) = 74.5 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 96- 96) = 410.0 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 97- 97) = 433.5 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 98- 98) = 457.0 [cm-1] --> A I+R<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> freq ( 99- 99) = 1993.1 [cm-1] --> A I+R</span><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">--<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">Postgraduate Yun Yang<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">School of Chemical Science and Technology<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">Yunnan University<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">2 North Road of Green Lake, Kunming 650091, Yunnan, China<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">Tel.:+86-871-65033723, Fax: +86-871-65033679, E-mail: yy9702@mail.ynu.edu.cn<o:p></o:p></span></p>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span lang="EN-US">From: </span></b><span lang="EN-US"><a href="mailto:yy9702@outlook.com">Yun Yang</a></span><span lang="EN-US"><br>
<b>Sent: </b>2021</span>年<span lang="EN-US">6</span>月<span lang="EN-US">30</span>日<span lang="EN-US"> 23:27<br>
<b>To: </b></span><span lang="EN-US"><a href="mailto:thermo_pw-forum@lists.quantum-espresso.org">thermo_pw-forum@lists.quantum-espresso.org</a></span><span lang="EN-US"><br>
<b>Subject: </b></span>回复<span lang="EN-US">: The free energy of the adsorbed molecule<o:p></o:p></span></p>
</div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">Yes, there are several smaller imaginary frequencies. I haven</span><span style="font-size:10.5pt">’<span lang="EN-US">t seen anyone use
thermo_pw to calculate the free energy of electrocatalysis, and I suspect that thermos_pw can</span>’<span lang="EN-US">t calculate the energy. I will calculate it again after relax the intermediates, thank you very much!<o:p></o:p></span></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">--<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">Postgraduate Yun Yang<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">School of Chemical Science and Technology<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">Yunnan University<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">2 North Road of Green Lake, Kunming 650091, Yunnan, China<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">Tel.:+86-871-65033723, Fax: +86-871-65033679, E-mail: yy9702@mail.ynu.edu.cn<o:p></o:p></span></p>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><b><span style="font-size:10.5pt">发件人<span lang="EN-US">:
</span></span></b><span lang="EN-US"><a href="mailto:yy9702@outlook.com"><span style="font-size:10.5pt">Yun Yang</span></a></span><span lang="EN-US" style="font-size:10.5pt"><br>
</span><b><span style="font-size:10.5pt">发送时间<span lang="EN-US">: </span></span></b><span lang="EN-US" style="font-size:10.5pt">2021</span><span style="font-size:10.5pt">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><span lang="EN-US"><a href="mailto:thermo_pw-forum@lists.quantum-espresso.org"><span style="font-size:10.5pt">thermo_pw-forum@lists.quantum-espresso.org</span></a></span><span lang="EN-US" style="font-size:10.5pt"><br>
</span><b><span style="font-size:10.5pt">主题<span lang="EN-US">: </span></span></b><span lang="EN-US" style="font-size:10.5pt">The free energy of the adsorbed molecule<o:p></o:p></span></p>
</div>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">Dear thermo_pw user<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">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" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt">&INPUTPH<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> tr2_ph=1.0d-16,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> prefix='CoN4-CO',<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> fildyn='CoN4-CO.dyn',<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> ldisp=.TRUE.,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> trans=.TRUE.,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> nat_todo=2,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> nq1=1,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> nq2=1,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> nq3=1,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt">/<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt">32 33<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt">&INPUT_THERMO<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> what='scf_disp',<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> nq1_d=192,
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> nq2_d=192,
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> nq3_d=192,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> ltherm_dos=.FALSE.,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt"> ltherm_freq=.TRUE.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt">/<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">Thank you very much in advance for your time<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">Sincerely yours<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">--<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt">Postgraduate Yun Yang<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">School of Chemical Science and Technology<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">Yunnan University<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">2 North Road of Green Lake, Kunming 650091, Yunnan, China<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph;word-break:break-all">
<span lang="EN-US" style="font-size:10.5pt">Tel.:+86-871-65033723, Fax: +86-871-65033679, E-mail: yy9702@mail.ynu.edu.cn<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify;text-justify:inter-ideograph"><span lang="EN-US" style="font-size:10.5pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
</div>
</body>
</html>