[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 ...
>
>
>
>
>
>
>
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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>
>
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>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      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 ...
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>      stopping ...
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>
> 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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