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

[Abdulla Bin Afif]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200503/5bfdf318/attachment.html>