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 <[email protected] 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 <[email protected]> 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 [email protected] # 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. >> > _______________________________________________ > users mailing list > [email protected] > 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