Dear All
I am learning to perform simple NEB (H2+H=H+H2) calculation using quantum espresso. Based on the information in the link ( http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_NEB.html) I have created an input file. However, the calculation terminate with an error "Error in routine read_cards (1): wrong number of columns in ATOMIC_POSITIONS".
It would be a great help if anyone of you can provide me a sample NEB input file for the better understanding.
The Input file looks like this
**********
&Path
string_method = 'neb'
nstep_path = '15'
num_of_images = '7'
opt_scheme = 'broyden'
ds = 2.D0
CI_scheme = 'auto'
k_max = 0.3D0
k_min = 0.2D0
path_thr = 0.1D0
/
&control
calculation = 'relax'
title = 'BP1'
verbosity = 'minimal'
wf_collect = .false
prefix = 'HH'
pseudo_dir ='/home/sck/che/PSP/'
/
&SYSTEM
ibrav = 0
nat = 3
ntyp = 1
nbnd = 10
ecutwfc = 20
occupations = 'smearing'
degauss = 0.01
smearing = 'methfessel-paxton'/
&ELECTRONS
electron_maxstep = 300
conv_thr = 1D-6
startingpot = 'atomic'
startingwfc = 'atomic'
diagonalization = 'david'
/
&IONS
pot_extrapolation = 'second_order'
wfc_extrapolation = 'second_order'
/
&CELL
cell_dynamics = 'bfgs'
cell_dofree = 'z'
/
ATOMIC_SPECIES
H 1 h_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS { angstrom}
first_image
H -3.69038449 0.84551919 -0.04814802 1 1 1
H -4.50146621 0.80645160 0.00000000 1 1 1
H -3.11470708 0.95206715 -0.17946081 1 1 1
last_image
H -3.90146621 0.80645160 0.00000000 1 1 1
H -4.50146621 0.80645160 0.00000000 1 1 1
H -3.11470708 0.95206715 -0.17946081 1 1 1
K_POINTS { automatic }
2 2 2 1 1 1
CELL_PARAMETERS { angstrom}
6.00000 0.00000 0.00000
0.00000 6.00000 0.00000
0.00000 0.00000 6.00000
Thanks in Advance
Chethan
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