<div dir="ltr"><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">黄志硕</b> <span dir="ltr"><<a href="mailto:zhishuohuang@gmail.com">zhishuohuang@gmail.com</a>></span><br>Date: Wed, Mar 28, 2018 at 2:40 PM<br>Subject: RE: Different output information in phonon calculation of 'GRID' and'SPLIT'<br>To: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br><br><br><div link="blue" vlink="#954F72" lang="EN-US"><div class="m_3209838389597525457WordSection1"><p class="MsoNormal">Dear Prof. Paolo Giannozzi,</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Thank you all the same for your response. </p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">By the way, could you please tell me anyone who is following the development or who could give me any hint on how to make out what’s wrong with my calculation or the Phon module of the code?<br><br></p><p class="MsoNormal">Best regards</p><p class="MsoNormal">Zhishuo Huang</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"><u></u> <u></u></p><div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0in 0in 0in"><p class="MsoNormal" style="border:none;padding:0in"><b>From: </b><a href="mailto:p.giannozzi@gmail.com" target="_blank">Paolo Giannozzi</a><br><b>Sent: </b>Tuesday, March 27, 2018 09:02 PM<br><b>To: </b><a href="mailto:zhishuohuang@gmail.com" target="_blank"><span style="font-family:DengXian" lang="ZH-CN">黄志硕</span></a><br><b>Subject: </b>Re: Different output information in phonon calculation of 'GRID' and'SPLIT'</p></div><div><div class="h5"><p class="MsoNormal"><u></u> <u></u></p><div><div><p class="MsoNormal" style="margin-bottom:12.0pt">It's not "a few minutes", it may take hours. I am no longer following the development of the phonon code, by the way</p></div><p class="MsoNormal">Paolo</p></div><div><p class="MsoNormal"><u></u> <u></u></p><div><p class="MsoNormal">On Tue, Mar 27, 2018 at 12:36 PM, <span style="font-family:DengXian" lang="ZH-CN">黄志硕</span> <<a href="mailto:zhishuohuang@gmail.com" target="_blank">zhishuohuang@gmail.com</a>> wrote:</p><blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt"><div><div><p class="MsoNormal" style="margin-left:4.8pt">Dear Prof. Paolo Giannozzi,</p><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal" style="margin-left:4.8pt">I am sorry to bother you through private e-mail, but I have one problem which I posted on the PWscf-mail list and there is no reply about it. I don’t know if I express my problem properly or I disobeyed some rules of posting email on the PWscf-mail list, so I forward to you the e-mail. May I ask you a few minutes to look into my problem? I would appreciate it a lot.</p><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal" style="margin-left:4.8pt">I am calculating phonon dispersion using two modes of PH module of quantum espresso. One mode is to split total calculation into calculations of each irreducible q point (SPLIT), while the other is the GRID calculation as the demonstrated in the GRID_example, which is to take all the irreducible representations into consideration. However, the output files shows different information when I use these two method to calculate phonon frequency with the same structure and scf input. The main difference is that in the output of GRID method there is a warning shown below:</p><p class="MsoNormal" style="margin-left:4.8pt">##############################<wbr>############################</p><p class="MsoNormal" style="margin-left:4.8pt"> Starting wfc are 267 atomic wfcs</p><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal" style="margin-left:4.8pt">Possibly too few bands at point 1 -0.12500 0.12500 0.12500</p><p class="MsoNormal" style="margin-left:4.8pt">Possibly too few bands at point 2 0.37500 -0.37500 0.62500</p><p class="MsoNormal" style="margin-left:4.8pt">Possibly too few bands at point 3 -0.37500 0.37500 -0.12500</p><p class="MsoNormal" style="margin-left:4.8pt">Possibly too few bands at point 4 0.12500 -0.12500 0.37500</p><p class="MsoNormal" style="margin-left:4.8pt">?</p><p class="MsoNormal" style="margin-left:4.8pt">?</p><p class="MsoNormal" style="margin-left:4.8pt">?</p><p class="MsoNormal" style="margin-left:4.8pt">Possibly too few bands at point 87 -1.12500 -0.37500 -0.37500</p><p class="MsoNormal" style="margin-left:4.8pt">Possibly too few bands at point 88 -0.62500 -0.87500 0.12500</p><p class="MsoNormal" style="margin-left:4.8pt">##############################<wbr>############################</p><p class="MsoNormal" style="margin-left:4.8pt">While there is no such information in the output file of SPLIT method. </p><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal" style="margin-left:4.8pt">The input of GRID method for each irreducible representation is shown below </p><p class="MsoNormal" style="margin-left:4.8pt">##############################<wbr>############################</p><p class="MsoNormal" style="margin-left:4.8pt">Phonon of K3C60</p><p class="MsoNormal" style="margin-left:4.8pt">&inputph</p><p class="MsoNormal" style="margin-left:4.8pt"> tr2_ph=1.0d-17,</p><p class="MsoNormal" style="margin-left:4.8pt"> prefix='K3C60',</p><p class="MsoNormal" style="margin-left:4.8pt"> ldisp=.true.</p><p class="MsoNormal" style="margin-left:4.8pt"> nq1=2, nq2=2, nq3=2</p><p class="MsoNormal" style="margin-left:4.8pt"> start_q=2</p><p class="MsoNormal" style="margin-left:4.8pt"> last_q=2</p><p class="MsoNormal" style="margin-left:4.8pt"> start_irr=?irr_num?,</p><p class="MsoNormal" style="margin-left:4.8pt"> last_irr=?irr_num?,</p><p class="MsoNormal" style="margin-left:4.8pt"> amass(1)=12</p><p class="MsoNormal" style="margin-left:4.8pt"> amass(2)=39.1</p><p class="MsoNormal" style="margin-left:4.8pt"> outdir='./',</p><p class="MsoNormal" style="margin-left:4.8pt"> fildyn='K3C60.dynG',</p><p class="MsoNormal" style="margin-left:4.8pt"> reduce_io = .true.</p><p class="MsoNormal" style="margin-left:4.8pt">/</p><p class="MsoNormal" style="margin-left:4.8pt">##############################<wbr>############################</p><p class="MsoNormal" style="margin-left:4.8pt">And the input of GRID method after collecting all the information of each irreducible representation is </p><p class="MsoNormal" style="margin-left:4.8pt">##############################<wbr>############################</p><p class="MsoNormal" style="margin-left:4.8pt">Phonon of K3</p><p class="MsoNormal" style="margin-left:4.8pt">&inputph</p><p class="MsoNormal" style="margin-left:4.8pt"> tr2_ph=1.0d-17,</p><p class="MsoNormal" style="margin-left:4.8pt"> prefix='K3C60',</p><p class="MsoNormal" style="margin-left:4.8pt"> ldisp=.true.</p><p class="MsoNormal" style="margin-left:4.8pt"> nq1=2, nq2=2, nq3=2</p><p class="MsoNormal" style="margin-left:4.8pt"> recover=.true.,</p><p class="MsoNormal" style="margin-left:4.8pt"> start_q=2</p><p class="MsoNormal" style="margin-left:4.8pt"> last_q=2</p><p class="MsoNormal" style="margin-left:4.8pt"> amass(1)=12</p><p class="MsoNormal" style="margin-left:4.8pt"> amass(2)=39.1</p><p class="MsoNormal" style="margin-left:4.8pt"> outdir='./',</p><p class="MsoNormal" style="margin-left:4.8pt"> fildyn='K3C60.dynG',</p><p class="MsoNormal" style="margin-left:4.8pt"> reduce_io = .true.</p><p class="MsoNormal" style="margin-left:4.8pt">/</p><p class="MsoNormal" style="margin-left:4.8pt">##############################<wbr>############################</p><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal" style="margin-left:4.8pt">And the input of SPLIT method is </p><p class="MsoNormal" style="margin-left:4.8pt">##############################<wbr>############################</p><p class="MsoNormal" style="margin-left:4.8pt">Phonon of K3C60</p><p class="MsoNormal" style="margin-left:4.8pt">&inputph</p><p class="MsoNormal" style="margin-left:4.8pt"> tr2_ph=1.0d-17,</p><p class="MsoNormal" style="margin-left:4.8pt"> prefix='K3C60',</p><p class="MsoNormal" style="margin-left:4.8pt"> ldisp=.true.</p><p class="MsoNormal" style="margin-left:4.8pt"> nq1=2, nq2=2, nq3=2</p><p class="MsoNormal" style="margin-left:4.8pt"> start_q=2</p><p class="MsoNormal" style="margin-left:4.8pt"> last_q=2</p><p class="MsoNormal" style="margin-left:4.8pt"> amass(1)=12</p><p class="MsoNormal" style="margin-left:4.8pt"> amass(2)=39.1</p><p class="MsoNormal" style="margin-left:4.8pt"> outdir='./',</p><p class="MsoNormal" style="margin-left:4.8pt"> fildyn='K3C60.dynG',</p><p class="MsoNormal" style="margin-left:4.8pt"> reduce_io = .true.</p><p class="MsoNormal" style="margin-left:4.8pt">/</p><p class="MsoNormal" style="margin-left:4.8pt">##############################<wbr>############################</p><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal" style="margin-left:4.8pt">Why is there the difference information in the output file for the same structure and scf input? I will appreciate it if anyone could give me any information about that.</p><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal" style="margin-left:4.8pt">Best regards</p><p class="MsoNormal" style="margin-left:4.8pt">Zhishuo Huang</p><p class="MsoNormal" style="margin-left:4.8pt"> </p></div></div></blockquote></div><p class="MsoNormal"><br><br clear="all"><br>-- </p></div><p class="MsoNormal" style="margin-bottom:12.0pt">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. <a href="https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g">Udine, via delle Scienze 208, 33100 Udine, Italy</a><br>Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a></p><p class="MsoNormal"><u></u> <u></u></p></div></div></div></div></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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