[QE-users] Error in routine ggen too many g-vectors

[Sohail Ahmad]

Dear QE users and experts
I am trying to relax the bilayer of PdSe2 after introducing electric field,,\everytime i am getting the following error . I am using QE 6.0. Its perfectly running on other machine..
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine ggen 1 (226332):
     too many g-vectors
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Input/output/batchfile are attached
----------------------------------------------------------------------------------------------------
&control
  calculation = 'relax',
  restart_mode = 'from_scratch',
  pseudo_dir= '/home/sohail/scratch/pseudo',
  outdir='./OUT',
  prefix='PdSe2bAAel004',
   tefield = .true.,
  dipfield = .true.,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
/
&system
  ibrav = 4, a = 3.82, b = 3.82, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0,
  nat = 6, ntyp = 2,
  ecutwfc = 80,
  ecutrho = 400,
  nbnd = 40,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
  edir = 3,
  eamp = 0.004,
  emaxpos = 0.9,
  eopreg = 0.2,
 /
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
  electron_maxstep = 900,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd  106.42  Pd.pbe-mt_fhi.UPF
Se   78.96  Se.pbe-mt_fhi.UPF
ATOMIC_POSITIONS  angstrom
Pd       0.000000000   0.000000000   0.000000000
Se      -1.908913627   1.102119324   1.282624049
Se       1.908913627  -1.102119324  -1.282624049
Pd       0.000000000   0.000000000   5.000000000
Se      -1.908913627   1.102119324   6.282624049
Se       1.908913627  -1.102119324   3.717375951
K_POINTS AUTOMATIC
16  16  4  0  0  0
--------------------------------------------------------------------------------------------------------------------#!/bin/bash
#SBATCH --nodes=4
#SBATCH --tasks-per-node=16
#SBATCH --time=24:00:00
#SBATCH --job-name=test
#SBATCH --mem-per-cpu=10000

echo "Nodes I am on:"
cat $SLURM_JOB_NODELIST
echo "Current working directory is `pwd`"
echo "Running on `hostname`"

module load quantumespresso/6.0

echo "Starting run at: `date`"
srun pw.x < PdSe2bAAel004.rx.in > PdSe2bAAel004.rx.out 

echo "Finished run at: `date`"

---------------------------------------------------------------------------------------------------------------------

 Program PWSCF v.6.0 (svn rev. 13079) starts on 27Apr2018 at  7:15:21 
     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);
          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    64 processors
     R & G space division:  proc/nbgrp/npool/nimage =      64
     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
     Presently no symmetry can be used with electric field

               file Pd.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized
               file Se.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  5*  5 procs)

     Message from routine setup:
     no reason to have ecutrho>4*ecutwfc
 
     Parallelization info
--------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          22      18      5                 3524     2574     417
     Max          23      19      6                 3555     2586     438
     Sum        1417    1159    349               226331   165041   27287
::::::number of k points=   516  gaussian smearing, width (Ry)=  0.0010

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:   226331 G-vectors     FFT dimensions: (  45,  45, 243)

     Smooth grid:   165041 G-vectors     FFT dimensions: (  45,  45, 216)

     Estimated max dynamical RAM per process >     104.83Mb

     Estimated total allocated dynamical RAM >    6709.07Mb

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine ggen 1 (226332):
     too many g-vectors
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

--------------------------------------------------------------------- 

Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, Saudi Arabia--------------------------------------------------------------------
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