Skip to Content.
Sympa Menu

forum - Lattice constant

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Lattice constant


Chronological Thread 
  • From: yshtogun@cas.usf.edu
  • To: forum@abinit.org
  • Subject: Lattice constant
  • Date: Wed, 13 Jul 2005 17:23:24 +0200

Dear ABINIT users,
I am new in ABINIT. I am trying to calculate (5.0) carbon nanotubes. My
problem is I don't see lattice constant evidently in abinit input variables
(in the case of carbon nanotube the lattice constant is included into
translation vector (acell(3)-z component) and position of atoms. Does Abinitn
work with lattice constant evidently or i have to calculate it from output
data? Is there a way to work with lattice constant?


This is the input file I'm using:

# (5,0) Zigzag Carbon Nanotube

#Definition of the unit cell
acell 10 10 8.7494319587 # The keyword "acell" refers to the
# lengths of the primitive vectors (in
Bohr)
#Optimization of the lattice parameters
ionmov 3 # Use the modified Broyden algorithm
ntime 10 # Maximum number of Broyden
"timesteps"

#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 6

#Definition of the atoms
natom 20 # There are twenty atoms
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
xangst # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
1.9572176000 0.0000000000 0.0000000000
1.5834223000 1.1504236000 0.7100000000
0.6048135000 1.8614245000 0.0000000000
-0.6048135000 1.8614245000 0.7100000000
-1.5834223000 1.1504236000 0.0000000000
-1.9572176000 -0.0000000000 0.7100000000
-1.5834223000 -1.1504236000 0.0000000000
-0.6048135000 -1.8614245000 0.7100000000
0.6048135000 -1.8614245000 0.0000000000
1.5834223000 -1.1504236000 0.7100000000
1.5834223000 1.1504236000 2.1300000000
0.6048135000 1.8614245000 2.8400000000
-0.6048135000 1.8614245000 2.1300000000
-1.5834223000 1.1504236000 2.8400000000
-1.9572176000 -0.0000000000 2.1300000000
-1.5834223000 -1.1504236000 2.8400000000
-0.6048135000 -1.8614245000 2.1300000000
0.6048135000 -1.8614245000 2.8400000000
1.5834223000 -1.1504236000 2.1300000000
1.9572176000 0.0000000000 2.8400000000

#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization

#Definition of the planewave basis set
ecut 30.0 # Maximal plane-wave kinetic energy

#cut-off, in Hartree
#Definition of the k-point grid
kptopt 1 # Option for the automatic
generation
#of k points, taking
# into account the symmetry
#Definition of the SCF procedure
nstep 100 # Maximal number of SCF cycles
toldfe 1.0d-6
diemac 12.0


Can someone give me some advice or more information?
Any help would be greatly appreciated...

Best regards,
Yaroslav Shtogun


  • Lattice constant, yshtogun, 07/13/2005

Archive powered by MHonArc 2.6.16.

Top of Page