Dear all,
I am trying to use the cppp.x code in version QE-6.3 to extract data from the
CP restart and CP trajectory files,but a unknown error has occured.
Data-file-schema.xml as the outfile of cp.x was put into tempdir,otherwise,the
crash shows an error that the file cannot be opened.
I have attached my concerned file below.Any help would be appreciated!
INPUT to cp.x:
&control
title = ' Water Molecule ',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51, ndw = 51, nstep = 50, iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'h2o_mol'
pseudo_dir='/public/home/pseudo/',
outdir='/public/home/h2o.text/tempdir/',
/
&system ibrav = 14,
celldm(1) = 12.0, celldm(2) = 1.0, celldm(3) = 1.0, celldm(4) = 0.0,
celldm(5) = 0.0, celldm(6) = 0.0,
nat = 3, ntyp = 2, nbnd = 4,
ecutwfc = 80.0,
input_dft = 'BLYP'
/
&electrons emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 15,
electron_dynamics = 'sd',
/
&ions ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.8d0,
/
&cell
cell_dynamics = 'none',
press = 0.0d0,
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.00d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (bohr)
O 0.0099 0.0099 0.0000 0 0 0
H 1.8325 -0.2243 -0.0001 1 1 1
H -0.2243 1.8325 0.0002 1 1 1
------
INPUT to cppp.x:
&inputpp
prefix = 'h2o_mol',
outdir='/public/home/h2o.text/tempdir/',
filout = 'h2o_mol_dens',
output='xsf',
ndr=51,
lcharge=.TRUE.,
/
------
THE CRASH OF cppp.x
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from cppp : error # 1
Cannot open file
/public/home/h2o.text/tempdir//h2o_mol_51.save//data-file.xml
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Thank you!
Best regards,
------
LU Hailin, Graduate Student
State Key Laboratory of Mechanical Transmission, Chongqing University
Chongqing 400044, China
Email: [email protected]
Tel: (+86) 18362360286_______________________________________________
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