<div dir="ltr"><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large"><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)">Dear All,
I used Quantum Espresso 6.5 to interface with WANNIER90 code. I set up 6
by 6 by 6 for the scf calculation of my system. Then, I followed the
tutorial on the following official link to interface with WANNIER90.</pre><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><a rel="nofollow" href="https://www.quantum-espresso.org/resources/tutorials/shanghai-2013/hands-on-wannier/wannier-tutorial.pdf" style="color:rgb(160,30,30)">https://www.quantum-espresso.org/resources/tutorials/shanghai-2013/hands-on-wannier/wannier-tutorial.pdf</a>
I used <a href="http://kmesh.pl">kmesh.pl</a> code to generate 6 by 6 by 6 k point mesh for the nscf
calculation of this model. However, I received the following error
message when I launched the job.
Program PWSCF v.6.5 starts on 7 feb 2021 at 12:15: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL <a rel="nofollow" href="http://www.quantum-espresso.org%22/" style="color:rgb(160,30,30)">http://www.quantum-espresso.org"</a>;,
in publications or presentations arising from this work. More details
at
<a rel="nofollow" href="http://www.quantum-espresso.org/quote" style="color:rgb(160,30,30)">http://www.quantum-espresso.org/quote</a>
Parallel version (MPI), running on 32 processors
MPI processes distributed on 16 nodes
R & G space division: proc/nbgrp/npool/nimage = 32
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS='NONE' ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/project/k1364/Co_Graphene/qe/ac/Gr_3LCo_pslibrary/AC_Graphene_3LCo.save/
file Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P
3P 3D 3D renormalized
file C.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P 2P
renormalized
Fixed quantization axis for GGA: 0.000000 0.000000 1.000000
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine irrek_nc (1):
Internal problem with k points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Would anyone please give me some suggestions on how to solve this problem?
Thank you very much.</pre><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><br></pre></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="garamond, times new roman, serif">Best Regards,</font><div><font face="garamond, times new roman, serif">Soumyakanta Panda</font></div><div><font face="garamond, times new roman, serif">Research Scholar</font></div><div><font face="garamond, times new roman, serif">Nano Magnetism and Magnetic Materials Laboratory</font></div><div><font face="garamond, times new roman, serif">IIT Bhubaneswar </font></div></div></div></div></div>
<br>
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