[Pw_forum] Defining 1-D Graphene Nanoribbon
swapnil chandratre
swapnil.chandratre at gmail.com
Sun Jun 5 22:43:06 CEST 2011
Hi,
I define the graphene ribbon(1-D), periodic in z direction by
/
&system
ibrav = 0
nat=60
ntyp=2
ecutwfc=50.0
ecutrho = 600.0
,
/
&electrons
conv_thr = 1.0d-6,
mixing_beta=0.05,
/
ATOMIC_SPECIES
C 12.0000 C.pz-rrkjus.UPF
H 1.00000 H.pz-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 5.000000e+00 6.005391e+00 2.864597e+00
C 5.000000e+00 7.195584e+00 3.619975e+00
C 5.000000e+00 6.005370e+00 1.482985e+00
C 5.000000e+00 8.420899e+00 2.896093e+00
C 5.000000e+00 9.650820e+00 3.625321e+00
C 5.000000e+00 7.195533e+00 7.276090e-01
C 5.000000e+00 8.420864e+00 1.451361e+00
C 5.000000e+00 1.086968e+01 2.895976e+00
C 5.000000e+00 1.209962e+01 3.625208e+00
C 5.000000e+00 9.650806e+00 7.222413e-01
C 5.000000e+00 1.086970e+01 1.451465e+00
C 5.000000e+00 1.332495e+01 2.901401e+00
C 5.000000e+00 1.451503e+01 3.657009e+00
C 5.000000e+00 1.209965e+01 7.223490e-01
C 5.000000e+00 1.332498e+01 1.446149e+00
C 5.000000e+00 1.451517e+01 6.907900e-01
H 5.000000e+00 5.029452e+00 3.377799e+00
H 5.000000e+00 5.029415e+00 9.698360e-01
H 5.000000e+00 1.549104e+01 3.143928e+00
H 5.000000e+00 1.549109e+01 1.204033e+00
C 5.000000e+00 6.005518e+00 7.212533e+00
C 5.000000e+00 7.195603e+00 7.968203e+00
C 5.000000e+00 6.005518e+00 5.830967e+00
C 5.000000e+00 8.420899e+00 7.244204e+00
C 5.000000e+00 9.650813e+00 7.973587e+00
C 5.000000e+00 7.195603e+00 5.075297e+00
C 5.000000e+00 8.420899e+00 5.799296e+00
C 5.000000e+00 1.086964e+01 7.244085e+00
C 5.000000e+00 1.209955e+01 7.973476e+00
C 5.000000e+00 9.650813e+00 5.069913e+00
C 5.000000e+00 1.086964e+01 5.799415e+00
C 5.000000e+00 1.332483e+01 7.249443e+00
C 5.000000e+00 1.451500e+01 8.004905e+00
C 5.000000e+00 1.209955e+01 5.070024e+00
C 5.000000e+00 1.332483e+01 5.794057e+00
C 5.000000e+00 1.451500e+01 5.038595e+00
H 5.000000e+00 5.029453e+00 7.725544e+00
H 5.000000e+00 5.029453e+00 5.317956e+00
H 5.000000e+00 1.549104e+01 7.491852e+00
H 5.000000e+00 1.549104e+01 5.551648e+00
C 5.000000e+00 6.005370e+00 1.156051e+01
C 5.000000e+00 7.195533e+00 1.231589e+01
C 5.000000e+00 6.005391e+00 1.017890e+01
C 5.000000e+00 8.420864e+00 1.159214e+01
C 5.000000e+00 9.650806e+00 1.232126e+01
C 5.000000e+00 7.195584e+00 9.423525e+00
C 5.000000e+00 8.420899e+00 1.014741e+01
C 5.000000e+00 1.086970e+01 1.159203e+01
C 5.000000e+00 1.209965e+01 1.232115e+01
C 5.000000e+00 9.650820e+00 9.418179e+00
C 5.000000e+00 1.086968e+01 1.014752e+01
C 5.000000e+00 1.332498e+01 1.159735e+01
C 5.000000e+00 1.451517e+01 1.235271e+01
C 5.000000e+00 1.209962e+01 9.418292e+00
C 5.000000e+00 1.332495e+01 1.014210e+01
C 5.000000e+00 1.451503e+01 9.386491e+00
H 5.000000e+00 5.029415e+00 1.207366e+01
H 5.000000e+00 5.029452e+00 9.665701e+00
H 5.000000e+00 1.549109e+01 1.183947e+01
H 5.000000e+00 1.549104e+01 9.899572e+00
CELL_PARAMETERS
20.000000 0.000000 0.0000000
0.0000000 45.96300 0.0000000
0.0000000 0.000000 24.648513
K_POINTS {automatic}
1 1 24 0 0 0
, the output file gives the following data
Parallel version (MPI), running on 24 processors
R & G space division: proc/pool = 24
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file H.pz-rrkjus.UPF: wavefunction(s) 1S renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
parallel, distributed-memory algorithm (size of sub-group: 3* 3
procs)
warning: symmetry operation # 3 not allowed. fractional translation:
0.0551369 0.0000000 -0.0000050 in crystal coordinates
warning: symmetry operation # 8 not allowed. fractional translation:
0.0551369 0.0000000 0.0000000 in crystal coordinates
Stick Mesh
----------
nst = 43869, nstw = 3781, nsts = 14625
n.st n.stw n.sts n.g n.gw n.gs
min 1827 157 609 234299 5945 45073
max 1828 159 610 234302 5948 45104
43869 3781 14625 5623217 142709 1082119
bravais-lattice index = 0
lattice parameter (a_0) = 20.0000 a.u.
unit-cell volume = 22658.3921 (a.u.)^3
number of atoms/cell = 60
number of atomic types = 2
number of electrons = 204.00
number of Kohn-Sham states= 102
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 600.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.0500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 2.298150 0.000000 )
a(3) = ( 0.000000 0.000000 1.232426 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 0.435133 0.000000 )
b(3) = ( 0.000000 0.000000 0.811408 )
Am I making any mistake anywhere (considering a0=20,and celldm(3)=0 ), does
it define 1-D , z periodic structure) ? , my box is orthorhombic, so should
I specifically use ibrav and celldm instead of defining the cell parameters
?
--
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110605/dfcd8d9e/attachment.html>
More information about the users
mailing list