<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 <jibiaoli@foxmail.com> ha scritto:<br type="attribution" /><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;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 http://www.quantum-espresso.org", <br /> in publications or presentations arising from this work. More details at<br /> http://www.quantum-espresso.org/quote</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 style="color:#909090;font-family:'arial narrow';font-size:12px">------------------</div><div style="font-size:14px;font-family:'verdana';color:#000"><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Dr. Jibiao Li, Lecturer</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><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 !important;white-space:normal;float:none;background-color:transparent">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Email: jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Homepage: https://www.researchgate.net/profile/Jibiao_Li</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b><br /></b></font></i></div><div><font color="#000000" size="2">2d.scf.inp：</font><br /></div><div><font color="#000000" size="2"> &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>