[Pw_forum] about NEB
whzhang
whzhang at ustc.edu
Wed Oct 27 17:13:50 CEST 2004
hello everyone:
I'd like to do a NEB calculation,and then i wrote an input file but it didn't work.
I don't know how to do now. Could somebody help me to check the input file?
thanks a lot
&CONTROL
title = 'nial' ,
calculation = 'neb' ,
restart_mode = 'from_scratch' ,
outdir = '/home/bsc/whzhang/PWSCF/work/water-NiAl/NEB' ,
pseudo_dir = '/home/bsc/whzhang/PWSCF/work/water-NiAl/NEB' ,
prefix = nial ,
disk_io = 'high' ,
verbosity = 'high' ,
nstep = 500 ,
tstress = .false. ,
tprnfor = .false. ,
tefield = .false. ,
/
&SYSTEM
ibrav = 8,
A = 8.1684 ,
B = 5.776 ,
C = 36.7578 ,
cosAB = 0 ,
cosAC = 0 ,
cosBC = 0 ,
nat = 43,
ntyp = 4,
ecutwfc = 20 ,
ecutrho = 80 ,
/
&ELECTRONS
electron_maxstep = 100,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
mixing_mode = 'plain' ,
mixing_beta = 0.3 ,
mixing_ndim = 8,
diagonalization = 'david' ,
diago_david_ndim = 4,
/
&IONS
ion_dynamics = 'damp' ,
upscale = 10 ,
num_of_images = 8 ,
first_last_opt = .true. ,
minimization_scheme = 'quick-min' ,
reset_vel = .false. ,
CI_scheme = 'highest-TS' ,
k_max = 0.1 ,
k_min = 0.1 ,
/
ATOMIC_SPECIES
Ni 58.70000 Ni.pbe-nd-rrkjus.UPF
Al 26.98150 Al.pbe-n-van.UPF
O 15.99940 O.pbe-rrkjus.UPF
H 1.00790 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS angstrom
first_image
O 0.000000000 0.000000000 16.000000000
H -0.768990000 0.595120000 16.000000000
H 0.768990000 0.595120000 16.000000000
Ni 2.042100000 1.444000000 8.037578863
Ni 2.042100000 4.332000000 8.037578863
Ni 6.126300000 1.444000000 8.037578863
Ni 6.126300000 4.332000000 8.037578863
Ni -0.000000000 1.444000000 6.112486792
Ni -0.000000000 4.332000000 6.112486792
Ni 4.084200000 1.444000000 6.112486792
Ni 4.084200000 4.332000000 6.112486792
Ni 2.042100000 1.444000000 4.084200000
Ni 2.042100000 4.332000000 4.084200000
Ni 6.126300000 1.444000000 4.084200000
Ni 6.126300000 4.332000000 4.084200000
Ni -0.000000000 1.444000000 2.055913208
Ni -0.000000000 4.332000000 2.055913208
Ni 4.084200000 1.444000000 2.055913208
Ni 4.084200000 4.332000000 2.055913208
Ni 2.042100000 1.444000000 0.130821137
Ni 2.042100000 4.332000000 0.130821137
Ni 6.126300000 1.444000000 0.130821137
Ni 6.126300000 4.332000000 0.130821137
Al -0.000000000 0.000000000 8.256808189
Al -0.000000000 2.888000000 8.256808189
Al 4.084200000 0.000000000 8.256808189
Al 4.084200000 2.888000000 8.256808189
Al 2.042100000 0.000000000 6.114151797
Al 2.042100000 2.888000000 6.114151797
Al 6.126300000 0.000000000 6.114151797
Al 6.126300000 2.888000000 6.114151797
Al -0.000000000 0.000000000 4.084200000
Al -0.000000000 2.888000000 4.084200000
Al 4.084200000 0.000000000 4.084200000
Al 4.084200000 2.888000000 4.084200000
Al 2.042100000 0.000000000 2.054248203
Al 2.042100000 2.888000000 2.054248203
Al 6.126300000 0.000000000 2.054248203
Al 6.126300000 2.888000000 2.054248203
Al -0.000000000 0.000000000 -0.088408189
Al -0.000000000 2.888000000 -0.088408189
Al 4.084200000 0.000000000 -0.088408189
Al 4.084200000 2.888000000 -0.088408189
intermediate_image
O 0.000000000 0.000000000 15.000000000
H -0.768990000 0.595120000 15.000000000
H 0.768990000 0.595120000 15.000000000
Ni 2.042100000 1.444000000 8.037578863
Ni 2.042100000 4.332000000 8.037578863
Ni 6.126300000 1.444000000 8.037578863
Ni 6.126300000 4.332000000 8.037578863
Ni -0.000000000 1.444000000 6.112486792
Ni -0.000000000 4.332000000 6.112486792
Ni 4.084200000 1.444000000 6.112486792
Ni 4.084200000 4.332000000 6.112486792
Ni 2.042100000 1.444000000 4.084200000
Ni 2.042100000 4.332000000 4.084200000
Ni 6.126300000 1.444000000 4.084200000
Ni 6.126300000 4.332000000 4.084200000
Ni -0.000000000 1.444000000 2.055913208
Ni -0.000000000 4.332000000 2.055913208
Ni 4.084200000 1.444000000 2.055913208
Ni 4.084200000 4.332000000 2.055913208
Ni 2.042100000 1.444000000 0.130821137
Ni 2.042100000 4.332000000 0.130821137
Ni 6.126300000 1.444000000 0.130821137
Ni 6.126300000 4.332000000 0.130821137
Al -0.000000000 0.000000000 8.256808189
Al -0.000000000 2.888000000 8.256808189
Al 4.084200000 0.000000000 8.256808189
Al 4.084200000 2.888000000 8.256808189
Al 2.042100000 0.000000000 6.114151797
Al 2.042100000 2.888000000 6.114151797
Al 6.126300000 0.000000000 6.114151797
Al 6.126300000 2.888000000 6.114151797
Al -0.000000000 0.000000000 4.084200000
Al -0.000000000 2.888000000 4.084200000
Al 4.084200000 0.000000000 4.084200000
Al 4.084200000 2.888000000 4.084200000
Al 2.042100000 0.000000000 2.054248203
Al 2.042100000 2.888000000 2.054248203
Al 6.126300000 0.000000000 2.054248203
Al 6.126300000 2.888000000 2.054248203
Al -0.000000000 0.000000000 -0.088408189
Al -0.000000000 2.888000000 -0.088408189
Al 4.084200000 0.000000000 -0.088408189
Al 4.084200000 2.888000000 -0.088408189
intermediate_image
O 0.000000000 0.000000000 14.000000000
H -0.768990000 0.595120000 14.000000000
H 0.768990000 0.595120000 14.000000000
Ni 2.042100000 1.444000000 8.037578863
Ni 2.042100000 4.332000000 8.037578863
Ni 6.126300000 1.444000000 8.037578863
Ni 6.126300000 4.332000000 8.037578863
Ni -0.000000000 1.444000000 6.112486792
Ni -0.000000000 4.332000000 6.112486792
Ni 4.084200000 1.444000000 6.112486792
Ni 4.084200000 4.332000000 6.112486792
Ni 2.042100000 1.444000000 4.084200000
Ni 2.042100000 4.332000000 4.084200000
Ni 6.126300000 1.444000000 4.084200000
Ni 6.126300000 4.332000000 4.084200000
Ni -0.000000000 1.444000000 2.055913208
Ni -0.000000000 4.332000000 2.055913208
Ni 4.084200000 1.444000000 2.055913208
Ni 4.084200000 4.332000000 2.055913208
Ni 2.042100000 1.444000000 0.130821137
Ni 2.042100000 4.332000000 0.130821137
Ni 6.126300000 1.444000000 0.130821137
Ni 6.126300000 4.332000000 0.130821137
Al -0.000000000 0.000000000 8.256808189
Al -0.000000000 2.888000000 8.256808189
Al 4.084200000 0.000000000 8.256808189
Al 4.084200000 2.888000000 8.256808189
Al 2.042100000 0.000000000 6.114151797
Al 2.042100000 2.888000000 6.114151797
Al 6.126300000 0.000000000 6.114151797
Al 6.126300000 2.888000000 6.114151797
Al -0.000000000 0.000000000 4.084200000
Al -0.000000000 2.888000000 4.084200000
Al 4.084200000 0.000000000 4.084200000
Al 4.084200000 2.888000000 4.084200000
Al 2.042100000 0.000000000 2.054248203
Al 2.042100000 2.888000000 2.054248203
Al 6.126300000 0.000000000 2.054248203
Al 6.126300000 2.888000000 2.054248203
Al -0.000000000 0.000000000 -0.088408189
Al -0.000000000 2.888000000 -0.088408189
Al 4.084200000 0.000000000 -0.088408189
Al 4.084200000 2.888000000 -0.088408189
intermediate_image
O 0.000000000 0.000000000 13.000000000
H -0.768990000 0.595120000 13.000000000
H 0.768990000 0.595120000 13.000000000
Ni 2.042100000 1.444000000 8.037578863
Ni 2.042100000 4.332000000 8.037578863
Ni 6.126300000 1.444000000 8.037578863
Ni 6.126300000 4.332000000 8.037578863
Ni -0.000000000 1.444000000 6.112486792
Ni -0.000000000 4.332000000 6.112486792
Ni 4.084200000 1.444000000 6.112486792
Ni 4.084200000 4.332000000 6.112486792
Ni 2.042100000 1.444000000 4.084200000
Ni 2.042100000 4.332000000 4.084200000
Ni 6.126300000 1.444000000 4.084200000
Ni 6.126300000 4.332000000 4.084200000
Ni -0.000000000 1.444000000 2.055913208
Ni -0.000000000 4.332000000 2.055913208
Ni 4.084200000 1.444000000 2.055913208
Ni 4.084200000 4.332000000 2.055913208
Ni 2.042100000 1.444000000 0.130821137
Ni 2.042100000 4.332000000 0.130821137
Ni 6.126300000 1.444000000 0.130821137
Ni 6.126300000 4.332000000 0.130821137
Al -0.000000000 0.000000000 8.256808189
Al -0.000000000 2.888000000 8.256808189
Al 4.084200000 0.000000000 8.256808189
Al 4.084200000 2.888000000 8.256808189
Al 2.042100000 0.000000000 6.114151797
Al 2.042100000 2.888000000 6.114151797
Al 6.126300000 0.000000000 6.114151797
Al 6.126300000 2.888000000 6.114151797
Al -0.000000000 0.000000000 4.084200000
Al -0.000000000 2.888000000 4.084200000
Al 4.084200000 0.000000000 4.084200000
Al 4.084200000 2.888000000 4.084200000
Al 2.042100000 0.000000000 2.054248203
Al 2.042100000 2.888000000 2.054248203
Al 6.126300000 0.000000000 2.054248203
Al 6.126300000 2.888000000 2.054248203
Al -0.000000000 0.000000000 -0.088408189
Al -0.000000000 2.888000000 -0.088408189
Al 4.084200000 0.000000000 -0.088408189
Al 4.084200000 2.888000000 -0.088408189
intermediate_image
O 0.000000000 0.000000000 12.000000000
H -0.768990000 0.595120000 12.000000000
H 0.768990000 0.595120000 12.000000000
Ni 2.042100000 1.444000000 8.037578863
Ni 2.042100000 4.332000000 8.037578863
Ni 6.126300000 1.444000000 8.037578863
Ni 6.126300000 4.332000000 8.037578863
Ni -0.000000000 1.444000000 6.112486792
Ni -0.000000000 4.332000000 6.112486792
Ni 4.084200000 1.444000000 6.112486792
Ni 4.084200000 4.332000000 6.112486792
Ni 2.042100000 1.444000000 4.084200000
Ni 2.042100000 4.332000000 4.084200000
Ni 6.126300000 1.444000000 4.084200000
Ni 6.126300000 4.332000000 4.084200000
Ni -0.000000000 1.444000000 2.055913208
Ni -0.000000000 4.332000000 2.055913208
Ni 4.084200000 1.444000000 2.055913208
Ni 4.084200000 4.332000000 2.055913208
Ni 2.042100000 1.444000000 0.130821137
Ni 2.042100000 4.332000000 0.130821137
Ni 6.126300000 1.444000000 0.130821137
Ni 6.126300000 4.332000000 0.130821137
Al -0.000000000 0.000000000 8.256808189
Al -0.000000000 2.888000000 8.256808189
Al 4.084200000 0.000000000 8.256808189
Al 4.084200000 2.888000000 8.256808189
Al 2.042100000 0.000000000 6.114151797
Al 2.042100000 2.888000000 6.114151797
Al 6.126300000 0.000000000 6.114151797
Al 6.126300000 2.888000000 6.114151797
Al -0.000000000 0.000000000 4.084200000
Al -0.000000000 2.888000000 4.084200000
Al 4.084200000 0.000000000 4.084200000
Al 4.084200000 2.888000000 4.084200000
Al 2.042100000 0.000000000 2.054248203
Al 2.042100000 2.888000000 2.054248203
Al 6.126300000 0.000000000 2.054248203
Al 6.126300000 2.888000000 2.054248203
Al -0.000000000 0.000000000 -0.088408189
Al -0.000000000 2.888000000 -0.088408189
Al 4.084200000 0.000000000 -0.088408189
Al 4.084200000 2.888000000 -0.088408189
intermediate_image
O 0.000000000 0.000000000 11.5000000000
H -0.768990000 0.595120000 11.5000000000
H 0.768990000 0.595120000 11.5000000000
Ni 2.042100000 1.444000000 8.037578863
Ni 2.042100000 4.332000000 8.037578863
Ni 6.126300000 1.444000000 8.037578863
Ni 6.126300000 4.332000000 8.037578863
Ni -0.000000000 1.444000000 6.112486792
Ni -0.000000000 4.332000000 6.112486792
Ni 4.084200000 1.444000000 6.112486792
Ni 4.084200000 4.332000000 6.112486792
Ni 2.042100000 1.444000000 4.084200000
Ni 2.042100000 4.332000000 4.084200000
Ni 6.126300000 1.444000000 4.084200000
Ni 6.126300000 4.332000000 4.084200000
Ni -0.000000000 1.444000000 2.055913208
Ni -0.000000000 4.332000000 2.055913208
Ni 4.084200000 1.444000000 2.055913208
Ni 4.084200000 4.332000000 2.055913208
Ni 2.042100000 1.444000000 0.130821137
Ni 2.042100000 4.332000000 0.130821137
Ni 6.126300000 1.444000000 0.130821137
Ni 6.126300000 4.332000000 0.130821137
Al -0.000000000 0.000000000 8.256808189
Al -0.000000000 2.888000000 8.256808189
Al 4.084200000 0.000000000 8.256808189
Al 4.084200000 2.888000000 8.256808189
Al 2.042100000 0.000000000 6.114151797
Al 2.042100000 2.888000000 6.114151797
Al 6.126300000 0.000000000 6.114151797
Al 6.126300000 2.888000000 6.114151797
Al -0.000000000 0.000000000 4.084200000
Al -0.000000000 2.888000000 4.084200000
Al 4.084200000 0.000000000 4.084200000
Al 4.084200000 2.888000000 4.084200000
Al 2.042100000 0.000000000 2.054248203
Al 2.042100000 2.888000000 2.054248203
Al 6.126300000 0.000000000 2.054248203
Al 6.126300000 2.888000000 2.054248203
Al -0.000000000 0.000000000 -0.088408189
Al -0.000000000 2.888000000 -0.088408189
Al 4.084200000 0.000000000 -0.088408189
Al 4.084200000 2.888000000 -0.088408189
intermediate_image
O 0.000000000 0.000000000 11.000000000
H -0.768990000 0.595120000 11.000000000
H 0.768990000 0.595120000 11.000000000
Ni 2.042100000 1.444000000 8.037578863
Ni 2.042100000 4.332000000 8.037578863
Ni 6.126300000 1.444000000 8.037578863
Ni 6.126300000 4.332000000 8.037578863
Ni -0.000000000 1.444000000 6.112486792
Ni -0.000000000 4.332000000 6.112486792
Ni 4.084200000 1.444000000 6.112486792
Ni 4.084200000 4.332000000 6.112486792
Ni 2.042100000 1.444000000 4.084200000
Ni 2.042100000 4.332000000 4.084200000
Ni 6.126300000 1.444000000 4.084200000
Ni 6.126300000 4.332000000 4.084200000
Ni -0.000000000 1.444000000 2.055913208
Ni -0.000000000 4.332000000 2.055913208
Ni 4.084200000 1.444000000 2.055913208
Ni 4.084200000 4.332000000 2.055913208
Ni 2.042100000 1.444000000 0.130821137
Ni 2.042100000 4.332000000 0.130821137
Ni 6.126300000 1.444000000 0.130821137
Ni 6.126300000 4.332000000 0.130821137
Al -0.000000000 0.000000000 8.256808189
Al -0.000000000 2.888000000 8.256808189
Al 4.084200000 0.000000000 8.256808189
Al 4.084200000 2.888000000 8.256808189
Al 2.042100000 0.000000000 6.114151797
Al 2.042100000 2.888000000 6.114151797
Al 6.126300000 0.000000000 6.114151797
Al 6.126300000 2.888000000 6.114151797
Al -0.000000000 0.000000000 4.084200000
Al -0.000000000 2.888000000 4.084200000
Al 4.084200000 0.000000000 4.084200000
Al 4.084200000 2.888000000 4.084200000
Al 2.042100000 0.000000000 2.054248203
Al 2.042100000 2.888000000 2.054248203
Al 6.126300000 0.000000000 2.054248203
Al 6.126300000 2.888000000 2.054248203
Al -0.000000000 0.000000000 -0.088408189
Al -0.000000000 2.888000000 -0.088408189
Al 4.084200000 0.000000000 -0.088408189
Al 4.084200000 2.888000000 -0.088408189
last_image
O 0.000000000 0.000000000 10.000000000
H -0.768990000 0.595120000 10.000000000
H 0.768990000 0.595120000 10.000000000
Ni 2.042100000 1.444000000 8.037578863
Ni 2.042100000 4.332000000 8.037578863
Ni 6.126300000 1.444000000 8.037578863
Ni 6.126300000 4.332000000 8.037578863
Ni -0.000000000 1.444000000 6.112486792
Ni -0.000000000 4.332000000 6.112486792
Ni 4.084200000 1.444000000 6.112486792
Ni 4.084200000 4.332000000 6.112486792
Ni 2.042100000 1.444000000 4.084200000
Ni 2.042100000 4.332000000 4.084200000
Ni 6.126300000 1.444000000 4.084200000
Ni 6.126300000 4.332000000 4.084200000
Ni -0.000000000 1.444000000 2.055913208
Ni -0.000000000 4.332000000 2.055913208
Ni 4.084200000 1.444000000 2.055913208
Ni 4.084200000 4.332000000 2.055913208
Ni 2.042100000 1.444000000 0.130821137
Ni 2.042100000 4.332000000 0.130821137
Ni 6.126300000 1.444000000 0.130821137
Ni 6.126300000 4.332000000 0.130821137
Al -0.000000000 0.000000000 8.256808189
Al -0.000000000 2.888000000 8.256808189
Al 4.084200000 0.000000000 8.256808189
Al 4.084200000 2.888000000 8.256808189
Al 2.042100000 0.000000000 6.114151797
Al 2.042100000 2.888000000 6.114151797
Al 6.126300000 0.000000000 6.114151797
Al 6.126300000 2.888000000 6.114151797
Al -0.000000000 0.000000000 4.084200000
Al -0.000000000 2.888000000 4.084200000
Al 4.084200000 0.000000000 4.084200000
Al 4.084200000 2.888000000 4.084200000
Al 2.042100000 0.000000000 2.054248203
Al 2.042100000 2.888000000 2.054248203
Al 6.126300000 0.000000000 2.054248203
Al 6.126300000 2.888000000 2.054248203
Al -0.000000000 0.000000000 -0.088408189
Al -0.000000000 2.888000000 -0.088408189
Al 4.084200000 0.000000000 -0.088408189
Al 4.084200000 2.888000000 -0.088408189
K_POINTS automatic
4 6 1 1 1 1
then the information of output
Program PWSCF v.2.0.1 starts ...
Today is 27Oct2004 at 23:14:39
Parallel version (MPI)
Number of processors in use: 8
R & G space division: nprocp = 8
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_namelists : error # 979
reading namelist ions
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
yours
whzhang
whzhang at ustc.edu
2004-10-27
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