[QE-users] Neb.x Error
Abdul Shaik
arshaik at asu.edu
Sun Feb 10 01:21:19 CET 2019
Hi,
I found the issue with my simulation and fixed the problem.
Just sharing the issue if anyone has a similar problem.
The issue with my simulation is that the image 7 scf calculation is
changing the K-points after iteration1.
(May be due to a new reaction position in the reaction coordinate having
higher symmetry).
Iteration 1: kPoints
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.7500000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
iteration 2: kPoints
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.5000000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
k( 6) = ( -0.5000000 0.0000000 0.5000000), wk = 0.2500000
Because of this it was looking for wfc5.dat and wfc6.dat
from iteration 1 as a starting point to run iteration 2.
Since these were not calculated in iteration 1 I simulation was getting
terminated.
I used nosym=.true. in the &system list and it fixed the problem.
Thank you
Regards
Abdul Rawoof.
On Wed, Feb 6, 2019 at 9:51 PM Abdul Shaik <arshaik at asu.edu> wrote:
> Hi,
> I am trying to run neb calculation to get diffusion barrier for Cadmium
> interstitial in CdTe. The simulation runs for the first iteration but stops
> after that with an error message " Error in routine read_wfc (29): cannot
> open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading"
>
> The complete out log is as shown below
>
>
> Program NEB v.6.3MaX starts on 6Feb2019 at 18:47: 2
>
> 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 247 processor cores
> Number of MPI processes: 247
> Threads/MPI process: 1
>
> MPI processes distributed on 16 nodes
> path-images division: nimage = 13
> R & G space division: proc/nbgrp/npool/nimage = 19
>
> parsing_file_name: ./cdte_cdi.neb.in
> Reading input from pw_1.in
> Warning: card &IONS ignored
> Warning: card / ignored
> file Cd.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
> 4D renormalized
> file Te.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
> 5P renormalized
> Reading input from pw_2.in
> Warning: card &IONS ignored
> Warning: card / ignored
> file Cd.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
> 4D renormalized
> file Te.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
> 5P renormalized
> Reading input from pw_3.in
> Warning: card &IONS ignored
> Warning: card / ignored
> file Cd.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
> 4D renormalized
> file Te.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
> 5P renormalized
>
> initial path length = 10.6539 bohr
> initial inter-image distance = 0.8878 bohr
>
> string_method = neb
> restart_mode = from_scratch
> opt_scheme = broyden
> num_of_images = 13
> nstep_path = 20
> CI_scheme = auto
> first_last_opt = T
> use_freezing = F
> ds = 2.0000 a.u.
> k_max = 0.3000 a.u.
> k_min = 0.2000 a.u.
> suggested k_max = 0.1542 a.u.
> suggested k_min = 0.1028 a.u.
> path_thr = 0.1000 eV / A
>
> ------------------------------ iteration 1
> ------------------------------
>
> cpu = 0 tcpu = 6.6 self-consistency for image 1
>
> activation energy (->) = 1.492073 eV
> activation energy (<-) = 1.490791 eV
>
> image energy (eV) error (eV/A) frozen
>
> 1 -324446.4150866 0.572621 F
> 2 -324446.0677089 1.007237 F
> 3 -324445.4389185 1.592099 F
> 4 -324444.9245675 2.036232 F
> 5 -324444.9326045 1.788934 F
> 6 -324445.4894297 1.188030 F
> 7 -324445.8776389 0.602238 F
> 8 -324445.4887571 1.187911 F
> 9 -324444.9338041 1.788777 F
> 10 -324444.9230138 2.036543 F
> 11 -324445.4398085 1.592535 F
> 12 -324446.0679420 1.007259 F
> 13 -324446.4138049 0.571477 F
>
> climbing image = 10
>
> path length = 10.654 bohr
> inter-image distance = 0.888 bohr
>
> ------------------------------ iteration 2
> ------------------------------
>
> cpu = 0 tcpu = 2422.2 self-consistency for image 1
>
>
>
>
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine read_wfc (29):
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
>
>
>
>
>
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine read_wfc (29):
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
> Error in routine read_wfc (29):
> Error in routine read_wfc (29):
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine read_wfc (29):
> Error in routine read_wfc (29):
> Error in routine read_wfc (29):
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine read_wfc (29):
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
> Error in routine read_wfc (29):
> Error in routine read_wfc (29):
> Error in routine read_wfc (29):
> Error in routine read_wfc (29):
> Error in routine read_wfc (29):
> Error in routine read_wfc (29):
> Error in routine read_wfc (29):
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> Error in routine read_wfc (29):
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> Error in routine read_wfc (29):
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> Error in routine read_wfc (29):
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
> Error in routine read_wfc (29):
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> cannot open restart file
> /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading
>
>
>
> stopping ...
> stopping ...
> stopping ...
> stopping ...
> stopping ...
>
> stopping ...
> stopping ...
> stopping ...
>
>
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ...
> stopping ...
> stopping ...
> stopping ...
>
> stopping ...
>
> stopping ...
> stopping ...
>
> The input file for the neb.x is as given below
>
> BEGIN
> BEGIN_PATH_INPUT
> &PATH
> restart_mode = 'from_scratch'
> string_method = 'neb',
> nstep_path = 20,
> ds = 2.D0,
> opt_scheme = "broyden",
> num_of_images = 13,
> k_max = 0.3D0,
> k_min = 0.2D0,
> CI_scheme = "auto",
> path_thr = 0.1D0,
> first_last_opt = .true.
> /
> END_PATH_INPUT
> BEGIN_ENGINE_INPUT
> &CONTROL
> prefix = "CdTe_NEB"
> outdir = "/scratch/arshaik/CdTe_neb_OUT",
> pseudo_dir =
> "/home/arshaik/qeProjs/CdTe/CdTe_pbesol_paw/CdTe/../../../pseudo",
> restart_mode = 'from_scratch'
> /
> &SYSTEM
> ibrav = 0,
> nat = 65,
> ntyp = 2,
> ecutwfc = 60.0D0,
> ecutrho = 240.0D0,
> ! occupations = "smearing",
> ! degauss = 0.03D0,
> /
> &ELECTRONS
> conv_thr = 1.D-6,
> mixing_beta = 0.3D0,
> startingwfc = 'random'
> /
> &IONS
> /
> ATOMIC_SPECIES
> Cd 112.411 Cd.pbesol-n-kjpaw_psl.1.0.0.UPF
> Te 127.6 Te.pbesol-n-kjpaw_psl.1.0.0.UPF
> BEGIN_POSITIONS
> FIRST_IMAGE
> ATOMIC_POSITIONS angstrom
> Cd 6.51 0 0
> Te 8.1375 1.6275 1.6275
> Cd 9.765 3.255 0
> Te 11.3925 4.8825 1.6275
> Cd 9.765 0 3.255
> Te 11.3925 1.6275 4.8825
> Cd 0 0 0
> Te 1.6275 1.6275 1.6275
> Cd 3.255 3.255 0
> Te 4.8825 4.8825 1.6275
> Cd 6.51 6.51 0
> Te 8.1375 8.1375 1.6275
> Cd 9.765 9.765 0
> Te 11.3925 11.3925 1.6275
> Cd 3.255 0 3.255
> Te 4.8825 1.6275 4.8825
> Cd 6.51 3.255 3.255
> Te 8.1375 4.8825 4.8825
> Cd 9.765 6.51 3.255
> Te 11.3925 8.1375 4.8825
> Cd 6.51 0 6.51
> Te 8.1375 1.6275 8.1375
> Cd 9.765 3.255 6.51
> Te 11.3925 4.8825 8.1375
> Cd 9.765 0 9.765
> Te 11.3925 1.6275 11.3925
> Cd 0 6.51 0
> Te 1.6275 8.1375 1.6275
> Cd 3.255 9.765 0
> Te 4.8825 11.3925 1.6275
> Cd 0 3.255 3.255
> Te 1.6275 4.8825 4.8825
> Cd 3.255 6.51 3.255
> Te 4.8825 8.1375 4.8825
> Cd 6.51 9.765 3.255
> Te 8.1375 11.3925 4.8825
> Cd 0 0 6.51
> Te 1.6275 1.6275 8.1375
> Cd 3.255 3.255 6.51
> Te 4.8825 4.8825 8.1375
> Cd 6.51 6.51 6.51
> Te 8.1375 8.1375 8.1375
> Cd 9.765 9.765 6.51
> Te 11.3925 11.3925 8.1375
> Cd 3.255 0 9.765
> Te 4.8825 1.6275 11.3925
> Cd 6.51 3.255 9.765
> Te 8.1375 4.8825 11.3925
> Cd 9.765 6.51 9.765
> Te 11.3925 8.1375 11.3925
> Cd 0 9.765 3.255
> Te 1.6275 11.3925 4.8825
> Cd 0 6.51 6.51
> Te 1.6275 8.1375 8.1375
> Cd 3.255 9.765 6.51
> Te 4.8825 11.3925 8.1375
> Cd 0 3.255 9.765
> Te 1.6275 4.8825 11.3925
> Cd 3.255 6.51 9.765
> Te 4.8825 8.1375 11.3925
> Cd 6.51 9.765 9.765
> Te 8.1375 11.3925 11.3925
> Cd 0 9.765 9.765
> Te 1.6275 11.3925 11.3925
> Cd 4.8825 4.8825 4.8825
> INTERMEDIATE_IMAGE
> ATOMIC_POSITIONS angstrom
> Cd 6.51 0 0
> Te 8.1375 1.6275 1.6275
> Cd 9.765 3.255 0
> Te 11.3925 4.8825 1.6275
> Cd 9.765 0 3.255
> Te 11.3925 1.6275 4.8825
> Cd 0 0 0
> Te 1.6275 1.6275 1.6275
> Cd 3.255 3.255 0
> Te 4.8825 4.8825 1.6275
> Cd 6.51 6.51 0
> Te 8.1375 8.1375 1.6275
> Cd 9.765 9.765 0
> Te 11.3925 11.3925 1.6275
> Cd 3.255 0 3.255
> Te 4.8825 1.6275 4.8825
> Cd 6.51 3.255 3.255
> Te 8.1375 4.8825 4.8825
> Cd 9.765 6.51 3.255
> Te 11.3925 8.1375 4.8825
> Cd 6.51 0 6.51
> Te 8.1375 1.6275 8.1375
> Cd 9.765 3.255 6.51
> Te 11.3925 4.8825 8.1375
> Cd 9.765 0 9.765
> Te 11.3925 1.6275 11.3925
> Cd 0 6.51 0
> Te 1.6275 8.1375 1.6275
> Cd 3.255 9.765 0
> Te 4.8825 11.3925 1.6275
> Cd 0 3.255 3.255
> Te 1.6275 4.8825 4.8825
> Cd 3.255 6.51 3.255
> Te 4.8825 8.1375 4.8825
> Cd 6.51 9.765 3.255
> Te 8.1375 11.3925 4.8825
> Cd 0 0 6.51
> Te 1.6275 1.6275 8.1375
> Cd 3.255 3.255 6.51
> Te 4.8825 4.8825 8.1375
> Cd 6.51 6.51 6.51
> Te 8.1375 8.1375 8.1375
> Cd 9.765 9.765 6.51
> Te 11.3925 11.3925 8.1375
> Cd 3.255 0 9.765
> Te 4.8825 1.6275 11.3925
> Cd 6.51 3.255 9.765
> Te 8.1375 4.8825 11.3925
> Cd 9.765 6.51 9.765
> Te 11.3925 8.1375 11.3925
> Cd 0 9.765 3.255
> Te 1.6275 11.3925 4.8825
> Cd 0 6.51 6.51
> Te 1.6275 8.1375 8.1375
> Cd 3.255 9.765 6.51
> Te 4.8825 11.3925 8.1375
> Cd 0 3.255 9.765
> Te 1.6275 4.8825 11.3925
> Cd 3.255 6.51 9.765
> Te 4.8825 8.1375 11.3925
> Cd 6.51 9.765 9.765
> Te 8.1375 11.3925 11.3925
> Cd 0 9.765 9.765
> Te 1.6275 11.3925 11.3925
> Cd 3.255 3.255 3.255
> LAST_IMAGE
> ATOMIC_POSITIONS angstrom
> Cd 6.51 0 0
> Te 8.1375 1.6275 1.6275
> Cd 9.765 3.255 0
> Te 11.3925 4.8825 1.6275
> Cd 9.765 0 3.255
> Te 11.3925 1.6275 4.8825
> Cd 0 0 0
> Te 1.6275 1.6275 1.6275
> Cd 3.255 3.255 0
> Te 4.8825 4.8825 1.6275
> Cd 6.51 6.51 0
> Te 8.1375 8.1375 1.6275
> Cd 9.765 9.765 0
> Te 11.3925 11.3925 1.6275
> Cd 3.255 0 3.255
> Te 4.8825 1.6275 4.8825
> Cd 6.51 3.255 3.255
> Te 8.1375 4.8825 4.8825
> Cd 9.765 6.51 3.255
> Te 11.3925 8.1375 4.8825
> Cd 6.51 0 6.51
> Te 8.1375 1.6275 8.1375
> Cd 9.765 3.255 6.51
> Te 11.3925 4.8825 8.1375
> Cd 9.765 0 9.765
> Te 11.3925 1.6275 11.3925
> Cd 0 6.51 0
> Te 1.6275 8.1375 1.6275
> Cd 3.255 9.765 0
> Te 4.8825 11.3925 1.6275
> Cd 0 3.255 3.255
> Te 1.6275 4.8825 4.8825
> Cd 3.255 6.51 3.255
> Te 4.8825 8.1375 4.8825
> Cd 6.51 9.765 3.255
> Te 8.1375 11.3925 4.8825
> Cd 0 0 6.51
> Te 1.6275 1.6275 8.1375
> Cd 3.255 3.255 6.51
> Te 4.8825 4.8825 8.1375
> Cd 6.51 6.51 6.51
> Te 8.1375 8.1375 8.1375
> Cd 9.765 9.765 6.51
> Te 11.3925 11.3925 8.1375
> Cd 3.255 0 9.765
> Te 4.8825 1.6275 11.3925
> Cd 6.51 3.255 9.765
> Te 8.1375 4.8825 11.3925
> Cd 9.765 6.51 9.765
> Te 11.3925 8.1375 11.3925
> Cd 0 9.765 3.255
> Te 1.6275 11.3925 4.8825
> Cd 0 6.51 6.51
> Te 1.6275 8.1375 8.1375
> Cd 3.255 9.765 6.51
> Te 4.8825 11.3925 8.1375
> Cd 0 3.255 9.765
> Te 1.6275 4.8825 11.3925
> Cd 3.255 6.51 9.765
> Te 4.8825 8.1375 11.3925
> Cd 6.51 9.765 9.765
> Te 8.1375 11.3925 11.3925
> Cd 0 9.765 9.765
> Te 1.6275 11.3925 11.3925
> Cd 1.6275 4.8825 1.6275
> END_POSITIONS
> K_POINTS automatic
> 2 2 2 0 0 0
> CELL_PARAMETERS angstrom
> 13.02000000000000 0.00000000000000 0.00000000000000
> 0.00000000000000 13.02000000000000 0.00000000000000
> 0.00000000000000 0.00000000000000 13.02000000000000
> END_ENGINE_INPUT
> END
>
> I am calling the neb.x with the following sbatch script
>
> #!/bin/bash
>
> #SBATCH --ntasks=16 --cpus-per-task=16
> #SBATCH --qos=normal --mem-per-cpu=2G # number of nodes
> #SBATCH -t 1-12:00 # wall time (D-HH:MM)
> #SBATCH -o slurm.%j.out # STDOUT (%j = JobId)
> #SBATCH -e slurm.%j.err # STDERR (%j = JobId)
> #SBATCH --mail-type=ALL # Send a notification when the job
> starts, stops, or fails
> #SBATCH --mail-user=arshaik at asu.edu # send-to address
>
> source /home/arshaik/tools/scripts/load_qe.sh
>
> mpirun -np 247 neb.x -ni 13 -nk 1 -nt 1 -nd 144 -inp ./cdte_cdi.neb.in |
> tee cdte_cdi.neb.out
>
> Please help how to resolve this.
>
> Regards
> Abdul Rawoof.
>
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