Fabiano Corsetti, Imperial College London, UK
- Email: fabiano.corsetti08 {at} imperial.ac.uk
- Homepage: http://www.cmth.ph.ic.ac.uk/people/f.corsetti/
This code compiles three separate executables, screening.x
, TB.x
, and
adatom_post.x
. screening.x
is a serial program which calculates the model
screened potential for Coulomb charges on graphene and the symmetries of the
supercell. TB.x
is a parallel program for performing a tight-binding
simulation of the system. adatom_post.x
is a serial program for post-
processing the output of the tight-binding simulation for the case of a single
adatom at the origin of an n x n supercell.
-
Copy
make.inc.example
tomake.inc
and modify it to suit your needs. In particular, you will need to provide a Fortran compiler (MPI-enabled forTB.x
) and the following libraries:- Spglib for crystal symmetries (only needed for
screening.x
) - FFTW3 for FFTs (only needed for
screening.x
) - BLAS+LAPACK+ScaLAPACK for linear algebra (only needed for
TB.x
)
The example provided will work on the cmth cluster after loading the following modules:
- intel-suite/2015.3.187
- openmpi/1.10.2
- mkl/2015.3.187
- fftw/3.3.4
- spglib/1.9.8-20-gb63ea50
- Spglib for crystal symmetries (only needed for
-
Type
make
to compile both codes. Alternatively usemake screening
to only compilescreening.x
,make TB
to only compileTB.x
, ormake adatom_post
to only compileadatom_post.x
.
-
screening.x
:- Run as:
./screening.x
- Input: The program reads a single text file called
screening.in
. An example is provided in theexample
directory. All variables must be present in the given order. An explanation for each variable is given in the example. The input file specifies the dimensions of the supercell, the impurity Coulomb charges providing the bare external potential, the specifications of the screening model to use, and the k-point mesh to calculate. - Output: The screened potential is written to
potential.dat
. Additional info for the tight-binding code is written toweights*
(atomic site info),kweights*
(k-point info), andsym_ops*
(symmetry operations info, only present if k-point symmetry is calculated).
- Run as:
-
TB.x
:- Run as:
mpirun -np * ./TB.x
- Input: The program requires all the output files produced by
screening.x
, and reads a text file calledTB.in
. An example is provided in theexample
directory. All variables must be present in the given order; note however that thesym_ops*
filename line is only present if the file is present. An explanation for each variable is given in the example. The input file specifies the dimensions of the supercell, physical parameters used in the simulation, the names of the additional input files produced byscreening.x
, and some information necessary for the parallel linear algebra routines. - Output: The total DOS is written to
dos.dat
, and the LDOS of each site toldos.*.dat
. The electronic density is written todensity.dat
. Note that both the LDOS and density are only written for symmetrically non-equivalent sites (as specified in theweights*
file).
- Run as:
-
adatom_post.x
:- Run as:
./adatom_post.x
- Input: The program reads both the
TB.in
input file used byTB.x
and theldos.*.dat
anddensity.dat
output files it has produced. It also reads theweights*
file fromscreening.x
. No further input is needed. - Output: The radially-averaged DOS is written to
rdos.*.dat
, and the radially-averaged electronic density is written tordensity.dat
.
- Run as:
Copyright © 2016, Fabiano Corsetti
All rights reserved.
Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
-
Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
-
Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
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