Dear All, 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.
https://www.quantum-espresso.org/resources/tutorials/shanghai-2013/hands-on-wannier/wannier-tutorial.pdf I used kmesh.pl 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. Program PWSCF v.6.5 starts on 22Jul2020 at 16:15: 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 http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote 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. Kind regards, Kieran -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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