[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine divide_et_impera (1):

[Offermans Willem]

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 <abdulla.binafif at ntnu.no> 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: abdulla.binafif at ntnu.no
> Mobil: +47 41348358
>
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