<div dir="ltr"><div dir="ltr">On Tue, Sep 14, 2021 at 12:09 PM LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com">liangxy123@hotmail.com</a>> wrote:<br></div><div class="gmail_quote"><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;" lang="EN-US"><div class="gmail-m_3399784291075915327WordSection1"><p class="MsoNormal">There is an error in pw.x as </p>
<p class="MsoNormal"> Error in routine fft_type_set (6):</p>
<p class="MsoNormal"> there are processes with no planes. Use pencil decomposition (-pd .true.)</p></div></div></blockquote><div><br></div><div>it's not an error but a sign of bad parallelization: too many MPI processors are used<br></div><div><br> </div><div>Paolo</div><div><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 style="overflow-wrap: break-word;" lang="EN-US"><div class="gmail-m_3399784291075915327WordSection1">
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">my input file is a two layer graphite with 100 atoms</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">&CONTROL</p>
<p class="MsoNormal"> calculation='vc-relax',</p>
<p class="MsoNormal"> prefix='gp',</p>
<p class="MsoNormal"> etot_conv_thr = 3.5D-7 ,</p>
<p class="MsoNormal"> forc_conv_thr = 2.0D-4 ,</p>
<p class="MsoNormal">/</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">&SYSTEM</p>
<p class="MsoNormal"> ibrav=4,</p>
<p class="MsoNormal"> celldm(1)=23.2549696889d0, celldm(3)=0.5451812124d0,</p>
<p class="MsoNormal"> nat=100,</p>
<p class="MsoNormal"> ntyp=1,</p>
<p class="MsoNormal"> ecutwfc=50,</p>
<p class="MsoNormal"> ecutrho=500,</p>
<p class="MsoNormal"> input_dft='PBE',</p>
<p class="MsoNormal"> occupations='smearing',</p>
<p class="MsoNormal"> smearing = 'gaussian' ,</p>
<p class="MsoNormal"> degauss = 0.01 ,</p>
<p class="MsoNormal"> vdw_corr = 'DFT-D3' ,</p>
<p class="MsoNormal"> nspin = 2 ,</p>
<p class="MsoNormal"> starting_magnetization(1) = 0.5 ,</p>
<p class="MsoNormal">/</p>
<p class="MsoNormal">&ELECTRONS</p>
<p class="MsoNormal"> conv_thr=1d-06,</p>
<p class="MsoNormal"> mixing_beta=0.7d0,</p>
<p class="MsoNormal"> mixing_mode ='local-TF',</p>
<p class="MsoNormal"> electron_maxstep = 100 ,</p>
<p class="MsoNormal"> scf_must_converge = .false. ,</p>
<p class="MsoNormal">/</p>
<p class="MsoNormal">&IONS</p>
<p class="MsoNormal">/</p>
<p class="MsoNormal">&CELL</p>
<p class="MsoNormal">/</p>
<p class="MsoNormal">ATOMIC_SPECIES</p>
<p class="MsoNormal"> C 95.940000d0 C.pbe-n-kjpaw_psl.1.0.0.UPF</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">ATOMIC_POSITIONS {crystal}</p>
<p class="MsoNormal"> C 0.0000000000d0 0.0000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.0000000000d0 0.2000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.0000000000d0 0.4000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.0000000000d0 0.6000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.0000000000d0 0.8000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.0000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.2000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.4000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.6000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.8000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.0000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.2000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.4000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.6000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.8000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.0000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.2000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.4000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.6000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.8000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.0000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.2000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.4000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.6000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.8000000000d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.0000000000d0 0.0000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.0000000000d0 0.2000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.0000000000d0 0.4000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.0000000000d0 0.6000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.0000000000d0 0.8000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.0000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.2000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.4000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.6000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.2000000000d0 0.8000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.0000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.2000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.4000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.6000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.4000000000d0 0.8000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.0000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.2000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.4000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.6000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.6000000000d0 0.8000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.0000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.2000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.4000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.6000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.8000000000d0 0.8000000000d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.0666666667d0 0.1333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.0666666667d0 0.3333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.0666666667d0 0.5333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.0666666667d0 0.7333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.0666666667d0 0.9333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2666666667d0 0.1333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2666666667d0 0.3333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2666666667d0 0.5333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2666666667d0 0.7333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.2666666667d0 0.9333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4666666667d0 0.1333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4666666667d0 0.3333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4666666667d0 0.5333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4666666667d0 0.7333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.4666666667d0 0.9333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6666666667d0 0.1333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6666666667d0 0.3333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6666666667d0 0.5333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6666666667d0 0.7333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.6666666667d0 0.9333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8666666667d0 0.1333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8666666667d0 0.3333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8666666667d0 0.5333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8666666667d0 0.7333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.8666666667d0 0.9333333333d0 0.2500000000d0</p>
<p class="MsoNormal"> C 0.1333333333d0 0.0666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.1333333333d0 0.2666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.1333333333d0 0.4666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.1333333333d0 0.6666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.1333333333d0 0.8666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.3333333333d0 0.0666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.3333333333d0 0.2666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.3333333333d0 0.4666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.3333333333d0 0.6666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.3333333333d0 0.8666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.5333333333d0 0.0666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.5333333333d0 0.2666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.5333333333d0 0.4666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.5333333333d0 0.6666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.5333333333d0 0.8666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.7333333333d0 0.0666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.7333333333d0 0.2666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.7333333333d0 0.4666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.7333333333d0 0.6666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.7333333333d0 0.8666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.9333333333d0 0.0666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.9333333333d0 0.2666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.9333333333d0 0.4666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.9333333333d0 0.6666666667d0 0.7500000000d0</p>
<p class="MsoNormal"> C 0.9333333333d0 0.8666666667d0 0.7500000000d0</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">K_POINTS {automatic}</p>
<p class="MsoNormal"> 6 6 2 0 0 0</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Running on a node with 96 threads and 128G RAM.</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><span style="font-family:DengXian">Thanks!<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:DengXian">Best regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:DengXian">LIANG Xiongyi<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:DengXian">Postdoctoral Fellow<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:DengXian">The University of Hong Kong<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:DengXian"><u></u> <u></u></span></p>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>