[Pw_forum] NEB calcualtion - Problem
Krishnan Sridevi
sridevi at uprrp.edu
Wed Aug 30 00:06:03 CEST 2006
Dear all,
I try to run NEB calculation, but I have a problem.
I have compiled the serial version on an P4 system. i could run the
examples. I did a check example and was right till example 4.
This is the input file:
&CONTROL
calculation = 'neb' ,
restart_mode = 'restart' ,
outdir =
'/home/Sridevi/Downloads/espresso-3.1.1/juanma/temp/'
,
pseudo_dir =
'/home/Sridevi/Downloads/espresso-3.1.1/pseudo/' ,
prefix = 'CH4O2_CH4OOH' ,
nstep = 0 ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.D0,
nat = 7,
ntyp = 3,
tot_charge = 1,
ecutwfc = 20.0D0 ,
ecutrho = 100.0D0 ,
occupations = 'smearing' ,
degauss = 0.03D0 ,
nspin = 2 ,
starting_magnetization(1) = 0.5D0,
/
&ELECTRONS
conv_thr = 1.D-8 ,
mixing_beta = 0.3D0 ,
/
&IONS
pot_extrapolation = 'second_order' ,
wfc_extrapolation = 'second_order' ,
num_of_images = 8 ,
opt_scheme = 'broyden' ,
ds = 2.D0 ,
path_thr = 0.1D0 ,
CI_scheme = 'manual' ,
k_max = 0.3D0 ,
k_min = 0.2D0 ,
/
CELL_PARAMETERS { cubic }
12.000000000 0.000000000 0.000000000
0.000000000 5.000000000 0.000000000
0.000000000 0.000000000 5.000000000
ATOMIC_SPECIES
H 1.00794 HUSPBE.RRKJ3
C 12.005852 C.pbe-rrkjus.UPF
O 16.002714 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS { bohr }
first_image
C 1.954897 -0.064367 0.000191 0 0 0
H 3.028255 -0.250143 -0.002686 1 1 1
H 1.802200 1.016517 -0.048979 1 1 1
H 1.533716 -0.563048 -0.877534 1 1 1
H 1.551082 -0.478320 0.928585 1 1 1
O -0.820010 0.362853 -0.000173 1 1 1
O -1.635569 -0.280204 0.000107 1 1 1
last_image
C -1.161432 0.181714 0.000017
H -0.969529 1.258642 -0.003615
H -1.675000 -0.151640 -0.902206
H -1.672119 -0.146187 0.905885
H 0.960800 1.122493 -0.000061
O 0.114715 -0.546742 -0.000042
O 1.175840 0.150042 0.000028
K_POINTS gamma
CLIMBING_IMAGES
5
and the output file is the following:
Program PWSCF v.3.1.1 starts ...
Today is 29Aug2006 at 18: 1:23
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
RRKJ3 Ultrasoft PP for H
gamma-point specific algorithms are used
initial path length = 8.3312 bohr
initial inter-image distance = 1.1902 bohr
calculation = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 8
nstep = 0
CI_scheme = manual
first_last_opt = F
coarse-grained phase-space = F
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
list of climbing images : 5,
activation energy (->) = 0.000000 eV
activation energy (<-) = 0.000000 eV
image energy (eV) error (eV/A) frozen
1 0.0000000 0.000000 F
2 0.0000000 0.000000 F
3 0.0000000 0.000000 F
4 0.0000000 0.000000 F
5 0.0000000 0.000000 F
6 0.0000000 0.000000 F
7 0.0000000 0.000000 F
8 0.0000000 0.000000 F
path length = 8.331 bohr
inter-image distance = 1.190 bohr
PWSCF : 0.08s CPU time
General routines
Please help.
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