Index of /espresso_v6.1/i386_linux26/qe-6.1/Examples/PP
Name Last modified Size Description
![[DIR]](/icons/back.gif)
Parent Directory 03-Mar-2017 02:09 -
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CLS_FS_example/ 03-Mar-2017 01:46 -
CLS_IS_example/ 03-Mar-2017 01:46 -
ForceTheorem_example/ 03-Mar-2017 01:46 -
MolDos_example/ 03-Mar-2017 01:46 -
WAN90_example/ 03-Mar-2017 01:46 -
WannierHam_example/ 03-Mar-2017 01:46 -
WorkFct_example/ 03-Mar-2017 01:46 -
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clean_all 03-Mar-2017 01:46 1k
dipole_example/ 03-Mar-2017 01:46 -
example01/ 03-Mar-2017 01:46 -
example02/ 03-Mar-2017 01:46 -
example03/ 03-Mar-2017 01:46 -
example04/ 03-Mar-2017 01:46 -
example05/ 03-Mar-2017 01:46 -
example06/ 03-Mar-2017 01:46 -
run_all_examples 03-Mar-2017 01:46 1k
simple_transport/ 03-Mar-2017 02:09 -
These are instructions on how to run the examples for some PostProc
programs included in the Quantum ESPRESSO distribution.
These examples try to exercise all the programs and features
of the PP package.
If you find that any relevant feature isn't being tested,
please contact us (or even better, write and send us a new example).
To run the examples, you should follow this procedure:
1) Edit the "environment_variables" file from the main
ESPRESSO directory, setting the following variables as needed:
BIN_DIR = directory where ESPRESSO executables reside
PSEUDO_DIR = directory where pseudopotential files reside
TMP_DIR = directory to be used as temporary storage area
If you have downloaded the full ESPRESSO distribution, you may set
BIN_DIR=$TOPDIR/bin and PSEUDO_DIR=$TOPDIR/pseudo, where $TOPDIR is
the root of the ESPRESSO source tree.
TMP_DIR must be a directory you have read and write access to, with
enough available space to host the temporary files produced by the
example runs, and possibly offering high I/O performance (i.e.,
don't use an NFS-mounted directory).
2) If you want to test the parallel version of ESPRESSO, you will
usually have to specify a driver program (such as "poe" or "mpirun")
and the number of processors. This can be done by editing PARA_PREFIX
and PARA_POSTFIX variables (in the "environment_variables" file).
Parallel executables will be run by a command like this:
$PARA_PREFIX pp.x $PARA_POSTFIX < file.in > file.out
For example, if the command line is like this (as for an IBM SP):
poe pp.x -procs 4 < file.in > file.out
you should set PARA_PREFIX="poe", PARA_POSTFIX="-procs 4".
See section "Running on parallel machines" of the user guide for details.
Furthermore, if your machine does not support interactive use, you
must run the commands specified below through the batch queueing
system installed on that machine. Ask your system administrator
for instructions.
3) To run a single example, go to the corresponding directory (for
instance, "example/example01") and execute:
./run_example
This will create a subdirectory "results", containing the input and
output files generated by the calculation.
Some examples take only a few seconds to run, while others may
require several minutes depending on your system.
4) In each example's directory, the "reference" subdirectory contains
verified output files, that you can check your results against.
The reference results were generated on a Linux PC with Intel compiler.
On different architectures the precise numbers could be slightly
different, in particular if different FFT dimensions are
automatically selected. For this reason, a plain "diff" of your
results against the reference data doesn't work, or at least, it
requires human inspection of the results.
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LIST AND CONTENT OF THE EXAMPLES
example01:
This example shows how to use pw.x and postprocessing codes to
make a contour plot in the [110] plane of the charge density for
Si, and to plot the band structure of Si.
example02:
This example shows how to use pw.x to calculate the DOS of Ni
and how to plot the Fermi Surface using XCrysDen
example03:
This example shows a calculation of STM maps.
example04:
This example shows how to use bands.x to check the band symmetry
of fcc-Pt with a fully relativistic pseudo-potential including
spin-orbit coupling.
example05:
This example shows how to use pmw.x to generate better projectors for
LDA+U calculation on FeO. Read file README for more details
example06:
This example calculates the band structure of ferromagnetic bcc-Fe
in the noncollinear spin-orbit case.
Additional feature-specific examples:
dipole_example:
This example will calculate the water dipole and calculate the work
function on a Ni slab with a CO molecule adsorbed using the dipole
correction.
CLS_IS_example, CLS_FS_example
These examples show how to calculate initial-state (IS) and final-state (FS)
core-level-shift (CLS) using the core-excited pseudo-potential technique.
WorkFct_example:
This example shows how to use pw.x, pp.x, and average.x to
compute the work function of a metal using the slab-supercell
approximation. This example is of a 4 layer unrelaxed Al(100) slab
with 5 equivalent layers of vacuum between the surfaces.
WAN90_example:
This example shows how to use pw2wannier90.x in conjunction with
Wannier90 (http://www.wannier.org) to obtain maximally-localised
Wannier functions (MLWFs) for the valence bands of diamond.
WannierHam_example:
This example shows how to generate a model Hamiltonian in a
Wannier functions basis, using pw.x and wannier_ham.x.
MolDos_example:
This example calculates the projection of the density of states of
a system, containing a molecule, on the molecular orbitals of the
molecule (separately computed).
ForceTheorem_example:
This example shows how to compute the magnetic anisotropy energy (MAE)
with the "Force Theorem" method (Phys. Rev. B 90, 205409 (2014), and to
get its local decomposition over atomic orbitals using projwfc.x.