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Dear Sohail Ahmad,<br>
<br>
I don't know what is the origin of the "too many g-vectors"<br>
error but I see several errors in your input.<br>
<br>
- you want to calculate a 2-dimensional system, so why do<br>
you need k-points in the z direction? You should actually see<br>
no dispersion at all in this direction if you correctly setup your<br>
system<br>
<br>
- as mentioned in the dipole example for PP and in all papers<br>
using such a correction, the dipole needs to be in the vacuum<br>
region, i.e., there should be no interaction with the system<br>
and the dipole. Your system starts at the origin and the dipole<br>
is from 0.9 till 1.1 (i.e. 0.1) - it is not only too close but even<br>
within the system<br>
<br>
- if your system does not converge within - lets say - 300<br>
electronic steps you have a real problem; 900 makes no sense.<br>
<br>
Kind regards<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 27.04.2018 16:46, Sohail Ahmad
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:774937434.1682211.1524840368236@mail.yahoo.com">
<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 <a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <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">
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><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" size="4"
color="#0000ff">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>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
users mailing list
<a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
</pre>
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</html>