[Pw_forum] Error in reading namelists
Mitul Mundra
mitulm at iitk.ac.in
Mon Nov 18 07:38:03 CET 2013
Hello,
I am trying to do NEB calculations but I keep on getting the following
error.
from read_namelists : error # 18
task # 3
from read_namelists : error # 18
reading namelist system
My input file is like this.
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 20,
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 7,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "auto",
path_thr = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Si_1_Li_outside'
outdir =
'/home/mitul/Qespresso/Si-Lisystem/NEB/Si_1_Li_outside/tmp',
pseudo_dir = '/home/mitul/Qespresso/Si-Lisystem/pseudo',
/
&SYSTEM
ibrav = 1,
celldm(1) = 61.53325764,
nat = 1729,
ntyp = 2,
ecutwfc = 40,
ecutrho = 200,
occupations = 'smearing',
degauss = 0.005D0,
smearing='gaussian',
nspin=1,,
/
&ELECTRONS
diagonalization='cg',
mixing_mode = 'plain' ,
conv_thr = 1.0d-8
/
&IONS
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-rrkjus_psl.0.1.UPF
Li 06.941 Li.pbe-s-rrkjus_psl.0.2.1.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
Si 27.13500000 27.13500000 27.13500000
Si 27.13500000 29.84850000 29.84850000
.
.
.
Si 4.07025000 4.07025000 1.35675000
Li 10.85400000 13.56750000 10.85400000
LAST_IMAGE
ATOMIC_POSITIONS angstrom
Si 27.13500000 27.13500000 27.13500000
Si 27.13500000 29.84850000 29.84850000
.
.
.
Si 4.07025000 4.07025000 1.35675000
Li 10.8540000 10.8540000 13.5675000
END_POSITIONS
K_POINTS automatic
2 2 2 0 0 0
END_ENGINE_INPUT
END
I would be really thankful if someone could help me figure out the error.
Thanks
Mitul Mundra
Final Year Dual Degree Student
Department of Chemical Engineering
IIT Kanpur
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