Dear Sohail Ahmad,
I don't know what is the origin of the "too many g-vectors"
error but I see several errors in your input.
- you want to calculate a 2-dimensional system, so why do
you need k-points in the z direction? You should actually see
no dispersion at all in this direction if you correctly setup your
system
- as mentioned in the dipole example for PP and in all papers
using such a correction, the dipole needs to be in the vacuum
region, i.e., there should be no interaction with the system
and the dipole. Your system starts at the origin and the dipole
is from 0.9 till 1.1 (i.e. 0.1) - it is not only too close but even
within the system
- if your system does not converge within - lets say - 300
electronic steps you have a real problem; 900 makes no sense.
Kind regards
Thomas
On 27.04.2018 16:46, Sohail Ahmad wrote:
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 Ahmad*
Department of Physics
King Khalid University
Abha, Saudi Arabia
--------------------------------------------------------------------
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--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: thomas.bru...@uni-leipzig.de
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