<div dir="ltr"><div>1. Please compress text files before sending them</div><div>2. you sent an input file for a scf calculation and an xml data file for a variable-cell optimization<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 18, 2019 at 8:58 AM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><br></div><div>Hi <span style="display:inline;float:none;background-color:transparent;color:rgb(0,0,0);font-family:Verdana;font-size:14px;font-style:normal;font-variant:normal;font-weight:400;letter-spacing:normal;line-height:21px;text-align:left;text-decoration:none;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Pietro,</span></div><div><span style="display:inline;float:none;background-color:transparent;color:rgb(0,0,0);font-family:Verdana;font-size:14px;font-style:normal;font-variant:normal;font-weight:400;letter-spacing:normal;line-height:21px;text-align:left;text-decoration:none;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><br></span></div><div>Please take a look at the <span style="display:inline;float:none;background-color:transparent;color:rgb(0,0,0);font-family:Verdana;font-size:14px;font-style:normal;font-variant:normal;font-weight:400;letter-spacing:normal;line-height:21px;text-align:left;text-decoration:none;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">data-schema-file.xml as attatched. I don't know if there is any problem in the file. </span></div><div><span style="display:inline;float:none;background-color:transparent;color:rgb(0,0,0);font-family:Verdana;font-size:14px;font-style:normal;font-variant:normal;font-weight:400;letter-spacing:normal;line-height:21px;text-align:left;text-decoration:none;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><br></span></div><div><span style="display:inline;float:none;background-color:transparent;color:rgb(0,0,0);font-family:Verdana;font-size:14px;font-style:normal;font-variant:normal;font-weight:400;letter-spacing:normal;line-height:21px;text-align:left;text-decoration:none;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">By the way, I am using intel fortran compiler (composer_xe_2015.1.133). </span></div><div><div style="color:rgb(144,144,144);font-family:Arial Narrow;font-size:12px">------------------</div><div style="font-size:14px;font-family:Verdana;color:rgb(0,0,0)"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, Lecturer</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align:left;text-transform:none;line-height:21px;text-indent:0px;letter-spacing:normal;font-variant:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;float:none;background-color:transparent">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: <a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>, <a href="mailto:jibiao.li@hotmail.com" target="_blank">jibiao.li@hotmail.com</a></b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage: <a href="https://www.researchgate.net/profile/Jibiao_Li" target="_blank">https://www.researchgate.net/profile/Jibiao_Li</a></b></font></i></div>
</div></div><div> </div><div><div><br></div><div><br></div><div style="font-size:12px;font-family:Arial Narrow;padding:2px 0px">------------------ Original ------------------</div><div style="font-size:12px;background:rgb(239,239,239) none repeat scroll 0% 0%;padding:8px"><div><b>From: </b> "Pietro Delugas"<<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>>;</div><div><b>Date: </b> Wed, Apr 17, 2019 04:33 PM</div><div><b>To: </b> "Quantum Espresso users Forum"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>;</div><div></div><div><b>Subject: </b> Re: [QE-users] read errors of phonon calcuations</div></div><div><br></div><div dir="auto">Hi could you check the content of data-schema-file.xml inside the directory 2d.save ?<div dir="auto"><br></div><div dir="auto">What compiler are you using?</div><div dir="auto">Regards</div><div dir="auto">Pietro</div></div><div class="gmail_extra"><br><div class="gmail_quote">Il 17 apr 2019 9:28 AM, Jibiao Li <<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>> ha scritto:<br type="attribution"><blockquote class="gmail-m_4585225552783933652quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear QE community,</div><div><br></div><div>I am performing phonon calculations using QE 6.4.1, but the calculations stopped with the error appeared in the output file. Do you have any idea to remove this error? </div><div><br></div><div> Program PHONON v.6.4.1 starts on 16Apr2019 at 22:16:37 </div><div> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></div><div> Parallel version (MPI), running on 18 processors</div><div> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 18</div><div> Reading data from directory:<br> ./2d.save/<br> Message from routine qes_read:scf_convType:<br> convergence_achieved: wrong number of occurrences<br> Message from routine qes_read:scf_convType:<br> error reading convergence_achieved</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine pw_readschemafile (2):<br> error output of xsd data file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine pw_readschemafile (2):<br> error output of xsd data file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine pw_readschemafile (2):<br> error output of xsd data file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br></div><div><br></div><div><div>------------------</div><div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, Lecturer</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align:left;text-transform:none;line-height:21px;text-indent:0px;letter-spacing:normal;font-variant:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;float:none;background-color:transparent">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: <a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>, <a href="mailto:jibiao.li@hotmail.com" target="_blank">jibiao.li@hotmail.com</a></b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage: <a href="https://www.researchgate.net/profile/Jibiao_Li" target="_blank">https://www.researchgate.net/profile/Jibiao_Li</a></b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b><br></b></font></i></div><div><font size="2" color="#000000">2d.scf.inp：</font><br></div><div><font size="2" color="#000000"> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/' ,<br> prefix = '2d' ,<br> verbosity = 'high' ,<br> etot_conv_thr = 1.0D-5 ,<br> forc_conv_thr = 1.0D-5 ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 0,<br> celldm(1) = 12.7712,<br> nat = 8,<br> ntyp = 2,<br> ecutwfc = 49 ,<br> ecutrho = 410 ,<br> occupations = 'smearing' ,<br> degauss = 0.05D0 ,<br> smearing = 'gaussian' ,<br> nspin = 2 ,<br> starting_magnetization(1) = 0.7,<br> starting_magnetization(2) = -0.1,<br> assume_isolated = '2D' ,<br> vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> conv_thr = 1d-11 ,<br> mixing_beta = 0.3D0 ,<br> diagonalization = 'david' ,<br> /<br>CELL_PARAMETERS alat <br> 1.014208839 -0.000000178 0.000000000<br> -0.507104574 0.878333623 0.000000000<br> 0.000000000 0.000000000 3.052796800<br>ATOMIC_SPECIES<br> Cr 52.00000 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF <br> I 126.90000 I.pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS crystal <br>I 0.568229692 0.457354305 0.153465048<br>I 0.875289930 0.110876783 0.153458511<br>I 0.221752204 0.764405308 0.153462006<br>Cr 0.555063001 0.777530121 0.076757518<br>Cr 0.888393972 0.444199090 0.076757425<br>I 0.221751445 0.457430896 0.000000000 1 1 0<br>I 0.875199160 0.764322730 0.000000000 1 1 0<br>I 0.568308595 0.110874766 0.000000000 1 1 0<br>K_POINTS automatic <br> 12 12 1 0 0 0 </font><br></div><div><font size="2"></font><font color="#000000"></font><br></div>
</div></div><div><font size="2">2d.ph.disp.inp：<br></font></div><div><font size="2"> Phonon dispersions for 2d</font></div><div><font size="2"> &inputph<br> tr2_ph=1.0d-14,<br> prefix='2d',<br> outdir='./',<br> alpha_mix(1)=0.3,<br> fildyn='2d.disp.dyn',<br> ldisp=.true.,<br> nq1=6, nq2=6, nq3=1,<br> /</font><b></b><i></i><br></div></blockquote></div><br></div></div>_______________________________________________<br>
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