<div dir="ltr">Please answer to the mailing list, not to me<br><div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Apr 16, 2018 at 2:14 PM, cmu <span dir="ltr"><<a href="mailto:shuyang1@andrew.cmu.edu" target="_blank">shuyang1@andrew.cmu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div link="blue" vlink="#954F72" lang="EN-US"><div class="m_-2702773147896899011WordSection1"><p class="MsoNormal">Sorry for that ! I use 6.1.0-scalapack. And I run it using SBATCH:</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">#!/bin/bash -l</p><p class="MsoNormal">#SBATCH -p regular </p><p class="MsoNormal">#SBATCH -A m3096</p><p class="MsoNormal">#SBATCH -N 4</p><p class="MsoNormal">#SBATCH -t 36:00:00</p><p class="MsoNormal">#SBATCH -J scf</p><p class="MsoNormal">#SBATCH -o my_job.o%j</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">module load espresso/6.1.0-scalapack</p><p class="MsoNormal">pw='pw.x'</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">srun -n 96 $pw -in ./<a href="http://scf.in" target="_blank">scf.in</a> &> ./scf.out</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Best,<br>Shuyang Yang</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>Sunday, April 15, 2018 2:53 PM<br><b>To: </b><a href="mailto:developers@lists.quantum-espresso.org" target="_blank">General discussion list for Quantum ESPRESSO developers</a><br><b>Cc: </b><a href="mailto:shuyang1@andrew.cmu.edu" target="_blank">Shuyang Yang</a><br><b>Subject: </b>Re: [QE-developers] A problem about hse functional</p></div><div><div class="h5"><p class="MsoNormal"><u></u> <u></u></p><div><p class="MsoNormal">Hard to say without knowing 1) the QE version, and 2) how you launched your run</p><div><p class="MsoNormal"><u></u> <u></u></p><div><p class="MsoNormal">On Sun, Apr 15, 2018 at 2:53 PM, Shuyang Yang <<a href="mailto:shuyang1@andrew.cmu.edu" target="_blank">shuyang1@andrew.cmu.edu</a>> wrote:</p><blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in"><p class="MsoNormal">Hi, <br><br>I am a first year PhD student. I have a problem when I use the hse functional to calculate EuS band structure in the scf step. <br>The <a href="http://scf.in" target="_blank">scf.in</a> is below<br><br> &control<br> title='scf',<br> calculation='scf',<br>pseudo_dir='/home-research/<wbr>shuyang/pseudo',<br>prefix='eus',<br> outdir='./tmp',<br> tprnfor=.true.,<br> etot_conv_thr=0.0001,<br> /<br> &system<br> input_dft='hse',<br> nbnd = 24,<br> ecutwfc=60,<br> ecutfock=100,<br> ibrav=0,<br> nat=2,<br> ntyp=2, starting_magnetization(1)=1,<br> /<br> &electrons<br> conv_thr=1.0e-10,<br> mixing_beta=0.7,<br> /<br> &ions<br> /<br> &cell<br> /<br>ATOMIC_SPECIES<br>Eu 151.964 Eu.pbe-tm-dc.UPF<br>S 32.065 S.pbe-tm-gipaw-new-dc.UPF<br>ATOMIC_POSITIONS crystal<br>Eu 0 0 0<br>S 0.5 0.5 0.5<br>K_POINTS automatic<br> 4 4 4 0 0 0 <br>CELL_PARAMETERS angstrom<br>-0.00000000 2.985 2.985<br>2.985 -0.00000000 2.985<br>2.985 2.985 0.00000000<br><br>But it reports :<br>Error in routine mp_start_bands (1):<br> n. of band groups must be equal to parent_nproc if 3D-FFTs are used. To remove that restriction, recompile without __USE_3D_FFT flag.<br><br>How can I fix this ?<br>Thanks so much !<br><br>Best,<br>Sunny<br>______________________________<wbr>_________________<br>developers mailing list<br><a href="mailto:developers@lists.quantum-espresso.org" target="_blank">developers@lists.quantum-<wbr>espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/developers" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>developers</a></p></blockquote></div><p class="MsoNormal"><br><br clear="all"><br>-- </p></div></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 +39-0432-558216, fax +39-0432-558222</p><p class="MsoNormal"><u></u> <u></u></p></div></div></div></div></blockquote></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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