[QE-users] Neb.x Error
Lorenzo Paulatto
paulatz at gmail.com
Sun Feb 10 17:42:42 CET 2019
Thank you for sharing. In fact I think NEB should only use the symmetry
operations that are common to all images, as the others could be broken
during the part, but I don't think this is actually taken into account
--
Lorenzo Paulatto - Paris CNRS /SU
On Sun, 10 Feb 2019, 01:21 Abdul Shaik <arshaik at asu.edu wrote:
> 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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