[QE-users] Neb.x Error
Abdul Shaik
arshaik at asu.edu
Thu Feb 7 05:51:45 CET 2019
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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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):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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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 ...
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stopping ...
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stopping ...
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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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