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<p class="MsoNormal"><span lang="FR">Hi QE community members,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">When I conduct scf calculation on an organometallic TMA (trimethylaluminium), it shows an error.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">For molecules we consider Kpoints 11100, with this its gives the below error and when the Kpoints are changed to 33300 there is no error, I am not sure why it’s not working with 111000.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have a considered TMA compound inside a unit cell of 15A.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="FR">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR"> Error in routine divide_et_impera (1):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR"> </span>some nodes have no k-points<o:p></o:p></p>
<p class="MsoNormal"><span lang="ES">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">&CONTROL<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES"> calculation = 'scf',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES"> outdir = '.',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES"> prefix = 'calc',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES"> </span>pseudo_dir = '.',<o:p></o:p></p>
<p class="MsoNormal"> tprnfor = .true.,<o:p></o:p></p>
<p class="MsoNormal"> <span lang="NO-BOK">tstress = .true.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="NO-BOK">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="NO-BOK">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="NO-BOK"> degauss = 0.00734986475817d0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="NO-BOK"> </span><span lang="ES">ecutrho = 367.493237909d0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES"> ecutwfc = 36.7493237909d0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES"> ibrav=1,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES"> </span>celldm(1)=28.3459,<o:p></o:p></p>
<p class="MsoNormal"> nat = 13,<o:p></o:p></p>
<p class="MsoNormal"> ntyp = 3,<o:p></o:p></p>
<p class="MsoNormal"> occupations = 'smearing',<o:p></o:p></p>
<p class="MsoNormal"> smearing = 'cold',<o:p></o:p></p>
<p class="MsoNormal"> input_dft='PBE',<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal">&ELECTRONS<o:p></o:p></p>
<p class="MsoNormal"> diagonalization='david',<o:p></o:p></p>
<p class="MsoNormal"> conv_thr=7.34986475817e-07,<o:p></o:p></p>
<p class="MsoNormal"> mixing_mode='plain',<o:p></o:p></p>
<p class="MsoNormal"> electron_maxstep=100,<o:p></o:p></p>
<p class="MsoNormal"> mixing_beta=0.7d0,<o:p></o:p></p>
<p class="MsoNormal"><span lang="FR">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR">Al 26.98154 Al.UPF,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR">C 12.011 C.UPF,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR">H 1.00794 H.UPF,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR">ATOMIC_POSITIONS {crystal}<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">Al 0.5344800000 0.5466800000 0.5342700000
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">C 0.4242100000 0.6103500000 0.5344500000
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">C 0.6447600000 0.6103500000 0.5344500000
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">C 0.5344800000 0.4193500000 0.5344500000
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">H 0.4032300000 0.6226500000 0.4659700000
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">H 0.3735600000 0.5709800000 0.5685900000
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">H 0.4329000000 0.6737500000 0.5688800000
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">H 0.6657400000 0.6222700000 0.6029900000
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES">H 0.6954000000 0.5711800000 0.5000900000
<o:p></o:p></span></p>
<p class="MsoNormal">H 0.6360700000 0.6739400000 0.5003700000
<o:p></o:p></p>
<p class="MsoNormal">H 0.5343200000 0.3950300000 0.4659700000
<o:p></o:p></p>
<p class="MsoNormal">H 0.5939000000 0.3951800000 0.5685900000
<o:p></o:p></p>
<p class="MsoNormal">H 0.4752400000 0.3951800000 0.5688800000
<o:p></o:p></p>
<p class="MsoNormal">K_POINTS (automatic)<o:p></o:p></p>
<p class="MsoNormal"><span lang="FR">1 1 1 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="FR"><o:p> </o:p></span></p>
<p class="MsoNormal"><b>Output<o:p></o:p></b></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">This program is part of the open-source Quantum ESPRESSO suite<o:p></o:p></p>
<p class="MsoNormal"> for quantum simulation of materials; please cite<o:p></o:p></p>
<p class="MsoNormal"> <span lang="FR">"P. Giannozzi et al., J. Phys.:Condens.
</span>Matter 21 395502 (2009);<o:p></o:p></p>
<p class="MsoNormal"> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<o:p></o:p></p>
<p class="MsoNormal"> URL http://www.quantum-espresso.org", <o:p></o:p></p>
<p class="MsoNormal"> in publications or presentations arising from this work. More details at<o:p></o:p></p>
<p class="MsoNormal"> http://www.quantum-espresso.org/quote<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> Parallel version (MPI & OpenMP), running on 24 processor cores<o:p></o:p></p>
<p class="MsoNormal"> Number of MPI processes: 24<o:p></o:p></p>
<p class="MsoNormal"> Threads/MPI process: 1<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> MPI processes distributed on 1 nodes<o:p></o:p></p>
<p class="MsoNormal"> K-points division: npool = 4<o:p></o:p></p>
<p class="MsoNormal"> R & G space division: proc/nbgrp/npool/nimage = 6<o:p></o:p></p>
<p class="MsoNormal"> Waiting for input...<o:p></o:p></p>
<p class="MsoNormal"> <span lang="FR">Reading input from standard input<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR"><o:p> </o:p></span></p>
<p class="MsoNormal"> Current dimensions of program PWSCF are:<o:p></o:p></p>
<p class="MsoNormal"> Max number of different atomic species (ntypx) = 10<o:p></o:p></p>
<p class="MsoNormal"> Max number of k-points (npk) = 40000<o:p></o:p></p>
<p class="MsoNormal"> Max angular momentum in pseudopotentials (lmaxx) = 3<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> IMPORTANT: XC functional enforced from input :<o:p></o:p></p>
<p class="MsoNormal"> Exchange-correlation = PBE ( 1 4 3 4 0 0)<o:p></o:p></p>
<p class="MsoNormal"> Using LIBXC version = 4 3 4<o:p></o:p></p>
<p class="MsoNormal"> Any further DFT definition will be discarded<o:p></o:p></p>
<p class="MsoNormal"> Please, verify this is what you really want<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> Subspace diagonalization in iterative solution of the eigenvalue problem:<o:p></o:p></p>
<p class="MsoNormal"> a serial algorithm will be used<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="FR">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR"> Error in routine divide_et_impera (1):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR"> </span>some nodes have no k-points<o:p></o:p></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> stopping ...<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="FR"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717">Thanks and Regards,<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717">Abdulla Bin Afif</span><span style="font-family:"Arial",sans-serif;color:#171717"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717">Ph.D. Candidate</span><span style="font-family:"Arial",sans-serif;color:#171717"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Arial",sans-serif;color:#171717;background:white">Norwegian University of Science and Technology (NTNU)</span><span style="color:#171717"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717">MTP - Department of Mechanical and Industrial Engineering</span><span style="font-family:"Arial",sans-serif;color:#171717"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717">Richard Birkelandsvei 2b</span><span lang="NO-BOK" style="font-family:"Arial",sans-serif;color:#171717"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717">NO-7491 Trondheim. Norway</span><span lang="NO-BOK" style="font-family:"Arial",sans-serif;color:#171717"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717"> </span><span lang="NO-BOK" style="font-family:"Arial",sans-serif;color:#171717"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717">Email: <u><a href="mailto:abdulla.binafif@ntnu.no"><span style="color:#171717">abdulla.binafif@ntnu.no</span></a></u></span><span lang="NO-BOK" style="font-family:"Arial",sans-serif;color:#171717"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span lang="EN-GB" style="font-family:"Arial",sans-serif;color:#171717">Mobil: +47 41348358</span><span lang="NO-BOK" style="font-family:"Arial",sans-serif;color:#171717"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="NO-BOK"><o:p> </o:p></span></p>
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