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These are instructions on how to run the examples for PHonon package.
These examples try to exercise all the programs and features
of the PHonon 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 ph.x $PARA_POSTFIX < file.in > file.out
For example, if the command line is like this (as for an IBM SP):
poe ph.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.
-----------------------------------------------------------------------
LIST AND CONTENT OF THE EXAMPLES
example01:
This example shows how to use pw.x and ph.x to calculate phonon
frequencies at Gamma and X for Si and C in the diamond structure and
for fcc-Ni.
example02:
This example shows how to calculate interatomic force constants in
real space for AlAs in zincblende structure.
example03:
This example shows how to calculate electron-phonon interaction
coefficients at X for fcc Al.
example04:
This example shows how to use pw.x and ph.x to calculate the
normal modes of a molecule (CH4) at Gamma
example05:
This example shows how to use pw.x and ph.x to calculate the Raman
tensor for AlAs.
example06
This example shows how to use ph.x to calculate the phonon frequencies
at Gamma and X and the dispersion for fcc-Pt with spin-orbit interactions.
example07:
This example tests pw.x and ph.x in several cases that require the
noncollinear or the spin-orbit part of the code together with the gga.
ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga,
and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic
case with gga with or without spin-orbit (experimental stage).
example08:
This example tests ph.x together with PAW.
example09:
This example illustrates how to use pw.x and ph.x to calculate
dynamic polarizability of methane molecules (experimental stage)
example10:
This example tests pw.x and ph.x for the effective charges and
dielectric constants with the noncollinear or the spin-orbit part of the
code (experimental stage).
example11:
This example tests pw.x and ph.x for the noncollinear/spin-orbit case
and PAW (still experimental).
example12:
This example shows how to use pw.x and phcg.x to calculate the normal
modes of a molecule (SiH4) at Gamma.
example13:
Full dispersions for spin-polarized phonons (Ni)
example14:
This example shows how to use ph.x to calculate the phonon frequencies
on an arbitrary set of q points. The points can be generated automatically
along paths or on a bi-dimensional plane.
example15:
This example shows how to create Infrared and Raman spectra using pw.x,
ph.x and dynmat.x
example16:
Graphite with DFT-D2 and with nonlocal vdW-aware functionals
example17:
This example shows how to compute the phonon dispersions of two-dimensional
materials
example18:
This example shows how to use pw.x and ph.x to calculate phonon frequencies
of LiCoO2 with Hubbard U on Co 3d states (experimental stage).
example19:
This example shows how to use ph.x, dvscf_q2r.x and postahc.x to calculate
electron-phonon renormalization of the band gap of diamond within the
Allen-Heine-Cardona (AHC) theory.
Additional feature-specific examples:
Partial_example
This example tests the computation of a part of the dynamical matrix.
GRID_example
This example shows how to use ph.x on a GRID.
Image_example
This example tests image parallelism of the ph.x.
Recover_example:
This example tests the recover feature of ph.x.
GRID_recover_example
This example tests the recover feature with the GRID or the images.
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