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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