Dear Abdulla and Quantum Espresso friend, From the error message you showed I got the impression that there is something wrong in the way you run mpi. If you run parallel along kpoints (111), then some nodes will be workless.
Run on 1 processor (not parallel) and the error message might disappear. If I recall correctly, you can also run in parallel along the bands. That might be an alternative, if you insist on running in parallel. > On 3 May 2020, at 23:21, Abdulla Bin Afif <[email protected]> wrote: > > Hi QE community members, > > > When I conduct scf calculation on an organometallic TMA (trimethylaluminium), > it shows an error. > > For molecules we consider Kpoints 11100, with this its gives the below error > and when the Kpoints are changed to 33300 there is no error, I am not sure > why it’s not working with 111000. > > I have a considered TMA compound inside a unit cell of 15A. > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine divide_et_impera (1): > some nodes have no k-points > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > &CONTROL > calculation = 'scf', > outdir = '.', > prefix = 'calc', > pseudo_dir = '.', > tprnfor = .true., > tstress = .true., > / > &SYSTEM > degauss = 0.00734986475817d0, > ecutrho = 367.493237909d0, > ecutwfc = 36.7493237909d0, > ibrav=1, > celldm(1)=28.3459, > nat = 13, > ntyp = 3, > occupations = 'smearing', > smearing = 'cold', > input_dft='PBE', > / > &ELECTRONS > diagonalization='david', > conv_thr=7.34986475817e-07, > mixing_mode='plain', > electron_maxstep=100, > mixing_beta=0.7d0, > / > ATOMIC_SPECIES > Al 26.98154 Al.UPF, > C 12.011 C.UPF, > H 1.00794 H.UPF, > ATOMIC_POSITIONS {crystal} > Al 0.5344800000 0.5466800000 0.5342700000 > C 0.4242100000 0.6103500000 0.5344500000 > C 0.6447600000 0.6103500000 0.5344500000 > C 0.5344800000 0.4193500000 0.5344500000 > H 0.4032300000 0.6226500000 0.4659700000 > H 0.3735600000 0.5709800000 0.5685900000 > H 0.4329000000 0.6737500000 0.5688800000 > H 0.6657400000 0.6222700000 0.6029900000 > H 0.6954000000 0.5711800000 0.5000900000 > H 0.6360700000 0.6739400000 0.5003700000 > H 0.5343200000 0.3950300000 0.4659700000 > H 0.5939000000 0.3951800000 0.5685900000 > H 0.4752400000 0.3951800000 0.5688800000 > K_POINTS (automatic) > 1 1 1 0 0 0 > > > Output > > 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 & OpenMP), running on 24 processor cores > Number of MPI processes: 24 > Threads/MPI process: 1 > > MPI processes distributed on 1 nodes > K-points division: npool = 4 > R & G space division: proc/nbgrp/npool/nimage = 6 > Waiting for input... > Reading input from standard input > > 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 > > IMPORTANT: XC functional enforced from input : > Exchange-correlation = PBE ( 1 4 3 4 0 0) > Using LIBXC version = 4 3 4 > Any further DFT definition will be discarded > Please, verify this is what you really want > > > Subspace diagonalization in iterative solution of the eigenvalue problem: > a serial algorithm will be used > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine divide_et_impera (1): > some nodes have no k-points > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > Thanks and Regards, > > Abdulla Bin Afif > Ph.D. Candidate > Norwegian University of Science and Technology (NTNU) > MTP - Department of Mechanical and Industrial Engineering > Richard Birkelandsvei 2b > NO-7491 Trondheim. Norway > > Email: [email protected] > Mobil: +47 41348358 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX > (https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cwillem.offermans%40vito.be%7Cf05a0306fbdc4d8971c408d7efa81b0a%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C0%7C637241377603324058&sdata=7BHR3eY2a9gzlV8EYWGj%2FA8AG5ueLB0hU5wmbi1yOxc%3D&reserved=0) > users mailing list [email protected] > https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cwillem.offermans%40vito.be%7Cf05a0306fbdc4d8971c408d7efa81b0a%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C0%7C637241377603324058&sdata=jOZq%2BJz9x4pojweKZaTHrMdgRp9tevdCyy5crCfHDrg%3D&reserved=0 VITO Disclaimer: http://www.vito.be/e-maildisclaimer _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
