<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1524828887028_9626">Dear QE users and experts</div><div id="yui_3_16_0_ym19_1_1524828887028_10319"><br></div><div>I am trying to relax the bilayer of PdSe2 after introducing electric field,,\</div><div id="yui_3_16_0_ym19_1_1524828887028_10377" dir="ltr">everytime i am getting the following error . I am using QE 6.0. Its perfectly running on other machine..<br></div><div id="yui_3_16_0_ym19_1_1524828887028_10378" dir="ltr">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br id="yui_3_16_0_ym19_1_1524828887028_10389"> Error in routine ggen 1 (226332):<br id="yui_3_16_0_ym19_1_1524828887028_10390"> too many g-vectors<br id="yui_3_16_0_ym19_1_1524828887028_10391"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br id="yui_3_16_0_ym19_1_1524828887028_10392"><br id="yui_3_16_0_ym19_1_1524828887028_10393">Input/output/batchfile are attached<br><span></span></div><div id="yui_3_16_0_ym19_1_1524828887028_9984">----------------------------------------------------------------------------------------------------<br><span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1524828887028_9987"><span id="yui_3_16_0_ym19_1_1524828887028_10095">&control<br id="yui_3_16_0_ym19_1_1524828887028_10061"> calculation = 'relax',<br id="yui_3_16_0_ym19_1_1524828887028_10062"> restart_mode = 'from_scratch',<br id="yui_3_16_0_ym19_1_1524828887028_10063"> pseudo_dir= '/home/sohail/scratch/pseudo',<br id="yui_3_16_0_ym19_1_1524828887028_10064"> outdir='./OUT',<br id="yui_3_16_0_ym19_1_1524828887028_10065"> prefix='PdSe2bAAel004',<br id="yui_3_16_0_ym19_1_1524828887028_10066"> tefield = .true.,<br id="yui_3_16_0_ym19_1_1524828887028_10067"> dipfield = .true.,<br id="yui_3_16_0_ym19_1_1524828887028_10068"> etot_conv_thr = 1.0d-5,<br id="yui_3_16_0_ym19_1_1524828887028_10069"> forc_conv_thr = 1.0d-4,<br id="yui_3_16_0_ym19_1_1524828887028_10070">/<br id="yui_3_16_0_ym19_1_1524828887028_10071">&system<br id="yui_3_16_0_ym19_1_1524828887028_10072"> ibrav = 4, a = 3.82, b = 3.82, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0,<br id="yui_3_16_0_ym19_1_1524828887028_10073"> nat = 6, ntyp = 2,<br id="yui_3_16_0_ym19_1_1524828887028_10074"> ecutwfc = 80,<br id="yui_3_16_0_ym19_1_1524828887028_10075"> ecutrho = 400,<br id="yui_3_16_0_ym19_1_1524828887028_10076"> nbnd = 40,<br id="yui_3_16_0_ym19_1_1524828887028_10077"> occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,<br id="yui_3_16_0_ym19_1_1524828887028_10078"> edir = 3,<br id="yui_3_16_0_ym19_1_1524828887028_10079"> eamp = 0.004,<br id="yui_3_16_0_ym19_1_1524828887028_10080"> emaxpos = 0.9,<br id="yui_3_16_0_ym19_1_1524828887028_10081"> eopreg = 0.2,<br id="yui_3_16_0_ym19_1_1524828887028_10082"> /<br id="yui_3_16_0_ym19_1_1524828887028_10083"> &electrons<br id="yui_3_16_0_ym19_1_1524828887028_10084"> mixing_beta = 0.3,<br id="yui_3_16_0_ym19_1_1524828887028_10085"> conv_thr = 1.0d-9,<br id="yui_3_16_0_ym19_1_1524828887028_10086"> electron_maxstep = 900,<br id="yui_3_16_0_ym19_1_1524828887028_10087">/<br id="yui_3_16_0_ym19_1_1524828887028_10088">&ions<br id="yui_3_16_0_ym19_1_1524828887028_10089">ion_dynamics = 'bfgs',<br id="yui_3_16_0_ym19_1_1524828887028_10090">/<br id="yui_3_16_0_ym19_1_1524828887028_10091">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1524828887028_10092">Pd 106.42 Pd.pbe-mt_fhi.UPF<br id="yui_3_16_0_ym19_1_1524828887028_10093">Se 78.96 Se.pbe-mt_fhi.UPF<br id="yui_3_16_0_ym19_1_1524828887028_10094">ATOMIC_POSITIONS angstrom<br id="yui_3_16_0_ym19_1_1524828887028_10147">Pd 0.000000000 0.000000000 0.000000000<br id="yui_3_16_0_ym19_1_1524828887028_10148">Se -1.908913627 1.102119324 1.282624049<br id="yui_3_16_0_ym19_1_1524828887028_10149">Se 1.908913627 -1.102119324 -1.282624049<br id="yui_3_16_0_ym19_1_1524828887028_10150">Pd 0.000000000 0.000000000 5.000000000<br id="yui_3_16_0_ym19_1_1524828887028_10151">Se -1.908913627 1.102119324 6.282624049<br id="yui_3_16_0_ym19_1_1524828887028_10152">Se 1.908913627 -1.102119324 3.717375951<br id="yui_3_16_0_ym19_1_1524828887028_10153">K_POINTS AUTOMATIC<br id="yui_3_16_0_ym19_1_1524828887028_10154">16 16 4 0 0 0<br id="yui_3_16_0_ym19_1_1524828887028_10155">--------------------------------------------------------------------------------------------------------------------</span></div><div id="yui_3_16_0_ym19_1_1524828887028_9627"><div dir="ltr" id="yui_3_16_0_ym19_1_1524828887028_10164">#!/bin/bash<br id="yui_3_16_0_ym19_1_1524828887028_10268">#SBATCH --nodes=4<br id="yui_3_16_0_ym19_1_1524828887028_10270">#SBATCH --tasks-per-node=16<br id="yui_3_16_0_ym19_1_1524828887028_10271">#SBATCH --time=24:00:00<br id="yui_3_16_0_ym19_1_1524828887028_10272">#SBATCH --job-name=test<br id="yui_3_16_0_ym19_1_1524828887028_10273">#SBATCH --mem-per-cpu=10000<br id="yui_3_16_0_ym19_1_1524828887028_10274"><br id="yui_3_16_0_ym19_1_1524828887028_10277">echo "Nodes I am on:"<br id="yui_3_16_0_ym19_1_1524828887028_10278">cat $SLURM_JOB_NODELIST<br id="yui_3_16_0_ym19_1_1524828887028_10279">echo "Current working directory is `pwd`"<br id="yui_3_16_0_ym19_1_1524828887028_10280">echo "Running on `hostname`"<br id="yui_3_16_0_ym19_1_1524828887028_10281"><br id="yui_3_16_0_ym19_1_1524828887028_10282">module load quantumespresso/6.0<br id="yui_3_16_0_ym19_1_1524828887028_10283"><br id="yui_3_16_0_ym19_1_1524828887028_10284">echo "Starting run at: `date`"<br id="yui_3_16_0_ym19_1_1524828887028_10285">srun pw.x < PdSe2bAAel004.rx.in > PdSe2bAAel004.rx.out <br id="yui_3_16_0_ym19_1_1524828887028_10286"></div><div dir="ltr"><br></div><div dir="ltr">echo "Finished run at: `date`"<br id="yui_3_16_0_ym19_1_1524828887028_10297"><br id="yui_3_16_0_ym19_1_1524828887028_10298">---------------------------------------------------------------------------------------------------------------------<br></div><div id="yui_3_16_0_ym19_1_1524828887028_10197"><br></div><div id="yui_3_16_0_ym19_1_1524828887028_10198"> Program PWSCF v.6.0 (svn rev. 13079) starts on 27Apr2018 at 7:15:21 </div><br id="yui_3_16_0_ym19_1_1524828887028_9742"> This program is part of the open-source Quantum ESPRESSO suite<br id="yui_3_16_0_ym19_1_1524828887028_9743"> for quantum simulation of materials; please cite<br id="yui_3_16_0_ym19_1_1524828887028_9744"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br id="yui_3_16_0_ym19_1_1524828887028_9745"> URL http://www.quantum-espresso.org", <br id="yui_3_16_0_ym19_1_1524828887028_9746"> in publications or presentations arising from this work. More details at<br id="yui_3_16_0_ym19_1_1524828887028_9747"> http://www.quantum-espresso.org/quote<br id="yui_3_16_0_ym19_1_1524828887028_9748"><br id="yui_3_16_0_ym19_1_1524828887028_9749"> Parallel version (MPI), running on 64 processors<br id="yui_3_16_0_ym19_1_1524828887028_9750"> R & G space division: proc/nbgrp/npool/nimage = 64<br id="yui_3_16_0_ym19_1_1524828887028_9751"> Waiting for input...<br id="yui_3_16_0_ym19_1_1524828887028_9752"> Reading input from standard input<br id="yui_3_16_0_ym19_1_1524828887028_9753"><br id="yui_3_16_0_ym19_1_1524828887028_9754"> Current dimensions of program PWSCF are:<br id="yui_3_16_0_ym19_1_1524828887028_9755"> Max number of different atomic species (ntypx) = 10<br id="yui_3_16_0_ym19_1_1524828887028_9756"> Max number of k-points (npk) = 40000<br id="yui_3_16_0_ym19_1_1524828887028_9757"> Max angular momentum in pseudopotentials (lmaxx) = 3<br id="yui_3_16_0_ym19_1_1524828887028_9758"> Presently no symmetry can be used with electric field<br id="yui_3_16_0_ym19_1_1524828887028_9759"><br id="yui_3_16_0_ym19_1_1524828887028_9760"> file Pd.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized<br id="yui_3_16_0_ym19_1_1524828887028_9761"> file Se.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized<br id="yui_3_16_0_ym19_1_1524828887028_9762"><br id="yui_3_16_0_ym19_1_1524828887028_9763"> Subspace diagonalization in iterative solution of the eigenvalue problem:<br id="yui_3_16_0_ym19_1_1524828887028_9764"> one sub-group per band group will be used<br id="yui_3_16_0_ym19_1_1524828887028_9765"> scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs)<br id="yui_3_16_0_ym19_1_1524828887028_9766"><br id="yui_3_16_0_ym19_1_1524828887028_9767"> Message from routine setup:<br id="yui_3_16_0_ym19_1_1524828887028_9768"> no reason to have ecutrho>4*ecutwfc<br id="yui_3_16_0_ym19_1_1524828887028_9769"> <br id="yui_3_16_0_ym19_1_1524828887028_9770"> Parallelization info<br id="yui_3_16_0_ym19_1_1524828887028_9771"><div id="yui_3_16_0_ym19_1_1524828887028_9804" dir="ltr">--------------------<br id="yui_3_16_0_ym19_1_1524828887028_9819"> sticks: dense smooth PW G-vecs: dense smooth PW<br id="yui_3_16_0_ym19_1_1524828887028_9820"> Min 22 18 5 3524 2574 417<br id="yui_3_16_0_ym19_1_1524828887028_9821"> Max 23 19 6 3555 2586 438<br id="yui_3_16_0_ym19_1_1524828887028_9822"> Sum 1417 1159 349 226331 165041 27287<br id="yui_3_16_0_ym19_1_1524828887028_9823"></div><div id="yui_3_16_0_ym19_1_1524828887028_9934" dir="ltr">:</div><div id="yui_3_16_0_ym19_1_1524828887028_9933" dir="ltr">:</div><div id="yui_3_16_0_ym19_1_1524828887028_9932" dir="ltr">:</div><div id="yui_3_16_0_ym19_1_1524828887028_9931" dir="ltr">:</div><div id="yui_3_16_0_ym19_1_1524828887028_9930" dir="ltr">:</div><div dir="ltr">:</div><div id="yui_3_16_0_ym19_1_1524828887028_9937" dir="ltr">number of k points= 516 gaussian smearing, width (Ry)= 0.0010<br id="yui_3_16_0_ym19_1_1524828887028_9902"><br id="yui_3_16_0_ym19_1_1524828887028_9903"> Number of k-points >= 100: set verbosity='high' to print them.<br id="yui_3_16_0_ym19_1_1524828887028_9904"><br id="yui_3_16_0_ym19_1_1524828887028_9905"> Dense grid: 226331 G-vectors FFT dimensions: ( 45, 45, 243)<br id="yui_3_16_0_ym19_1_1524828887028_9906"><br id="yui_3_16_0_ym19_1_1524828887028_9907"> Smooth grid: 165041 G-vectors FFT dimensions: ( 45, 45, 216)<br id="yui_3_16_0_ym19_1_1524828887028_9908"><br id="yui_3_16_0_ym19_1_1524828887028_9909"> Estimated max dynamical RAM per process > 104.83Mb<br id="yui_3_16_0_ym19_1_1524828887028_9910"><br id="yui_3_16_0_ym19_1_1524828887028_9911"> Estimated total allocated dynamical RAM > 6709.07Mb<br id="yui_3_16_0_ym19_1_1524828887028_9912"><br id="yui_3_16_0_ym19_1_1524828887028_9913"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br id="yui_3_16_0_ym19_1_1524828887028_9917"> Error in routine ggen 1 (226332):<br id="yui_3_16_0_ym19_1_1524828887028_9918"> too many g-vectors<br id="yui_3_16_0_ym19_1_1524828887028_9919"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br id="yui_3_16_0_ym19_1_1524828887028_9920"><br id="yui_3_16_0_ym19_1_1524828887028_9921"> stopping ...<br id="yui_3_16_0_ym19_1_1524828887028_9922"><br></div></div><div id="yui_3_16_0_ym19_1_1524828887028_9629" class="signature"><div id="yui_3_16_0_ym19_1_1524828887028_9628">--------------------------------------------------------------------- <br><br><strong id="yui_3_16_0_ym19_1_1524828887028_9632"><font id="yui_3_16_0_ym19_1_1524828887028_9631" color="#0000ff" size="4">Sohail Ahmad</font></strong></div><div id="yui_3_16_0_ym19_1_1524828887028_9857"><font id="yui_3_16_0_ym19_1_1524828887028_9858" color="#0000ff">Department of Physics</font></div><div id="yui_3_16_0_ym19_1_1524828887028_10499"><font id="yui_3_16_0_ym19_1_1524828887028_10509" color="#0000ff">King Khalid University</font></div><div id="yui_3_16_0_ym19_1_1524828887028_10500"><font id="yui_3_16_0_ym19_1_1524828887028_10554" color="#0000ff">Abha, Saudi Arabia</font></div><div id="yui_3_16_0_ym19_1_1524828887028_10555">--------------------------------------------------------------------<br></div></div></div></body></html>