<div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear All,</div><div><br></div><div>I used Quantum Espresso 6.5 to interface with WANNIER90 code. I set up 41 by 41 by 1 for the scf calculation of my slab system. Then, I followed the tutorial on the following official link to interface with WANNIER90.</div><div><br></div><div><a href="https://www.quantum-espresso.org/resources/tutorials/shanghai-2013/hands-on-wannier/wannier-tutorial.pdf">https://www.quantum-espresso.org/resources/tutorials/shanghai-2013/hands-on-wannier/wannier-tutorial.pdf</a><br></div><div><br></div><div>I used <a href="http://kmesh.pl">kmesh.pl</a> code to generate 21 by 21 by 1 k point mesh for the nscf calculation of this slab model. However, I received the following error message when I launched the job.</div><div><br> Program PWSCF v.6.5 starts on 22Jul2020 at 16:15: 5</div><div> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div> Parallel version (MPI), running on 32 processors</div><div> MPI processes distributed on 16 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 32<br> Waiting for input...<br> Reading input from standard input<br>Warning: card &IONS ignored<br>Warning: card / ignored<br>Warning: card &CELL ignored<br>Warning: card CELL_DYNAMICS='NONE' ignored<br>Warning: card / ignored</div><div> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3</div><div> Atomic positions and unit cell read from directory:<br> /project/k1364/Co_Graphene/qe/ac/Gr_3LCo_pslibrary/AC_Graphene_3LCo.save/</div><div><br> file Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3P 3D 3D renormalized<br> file C.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P 2P renormalized</div><div> Fixed quantization axis for GGA: 0.000000 0.000000 1.000000</div><div> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a serial algorithm will be used</div><div> Message from routine setup:<br> using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine irrek_nc (1):<br> Internal problem with k points<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>Would anyone please give me some suggestions on how to solve this problem? Thank you very much.</div><div><br></div><div>Kind regards,</div><div><br></div><div>Kieran</div></div></div></div>
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