[Pw_forum] Error in the NEB calculations using QE 4.3
WANG Wei
wonvein at gmail.com
Tue Apr 26 12:49:33 CEST 2011
Dear QE users,
I have no idea about calculating NEB with QE 4.3.
I used the following commands to perform NEB calculations, but error
occurred
*~/bin/neb.x <neb.in> log.neb*
error information is:
* NO input file found, assuming nothing to parse.
Searching argument -input_images or --input_images
Number of input images: 0
[0] MPI Abort by user Aborting program !
[0] Aborting program!*
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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 = "H2+H"
outdir = "./",
pseudo_dir = "/home/wangvei/works/quantum-espresso/pseudo",
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.D0,
nat = 3,
ntyp = 1,
ecutwfc = 20.0D0,
ecutrho = 100.0D0,
nspin = 2,
starting_magnetization = 0.5D0,
occupations = "smearing",
degauss = 0.03D0,
/
&ELECTRONS
conv_thr = 1.D-8,
mixing_beta = 0.3D0,
/
&IONS
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
H 1.00794 HUSPBE.RRKJ3
K_POINTS { gamma }
CELL_PARAMETERS { cubic }
12.00000 0.00000 0.00000
0.00000 5.00000 0.00000
0.00000 0.00000 5.00000
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { bohr }
H -4.56670009 0.00000000 0.00000000 1 0 0
H 0.00000000 0.00000000 0.00000000 0 0 0
H 1.55776676 0.00000000 0.00000000 1 0 0
LAST_IMAGE
ATOMIC_POSITIONS { bohr }
H -1.55776676 0.00000000 0.00000000
H 0.00000000 0.00000000 0.00000000
H 4.56670009 0.00000000 0.00000000
END_POSITIONS
END_ENGINE_INPUT
END
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+---------------------------------------------------------+
Kawazoe's Lab
Institute for Materials Research (IMR),
Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan
Phone: +81-022-215-2057
Fax: +81-022-215-2052
+---------------------------------------------------------+
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