sliutheory/thermo_pw

Ab-initio computation of material properties

This is the distribution of the thermo_pw package (see https://dalcorso.github.io/thermo_pw). This program is a driver to compute the physical properties of materials, using Quantum ESPRESSO (QE) (see http://www.quantum-espresso.org) routines as the underlying engine.

Thermo_pw reads the same input as the pw.x code of QE and produces postscript figures of some material properties. While less flexible than QE, for properties such as the electronic band structures, the phonon dispersions, or the harmonic and anharmonic thermodynamic quantities, it is simpler to use and faster to learn. Moreover it can run in parallel creating several images of itself, carrying out asynchronous tasks. See Doc/tutorial.pdf (or here) for an overview of the code and the file Doc/user_guide.pdf (or here) for a detailed description of its options.

USAGE

Put this directory inside the main Quantum ESPRESSO (QE) directory, cd here and type

make join_qe

cd to the main QE directory and type

./configure
make thermo_pw

Now you should have the file thermo_pw.x in the QE/bin directory and you can run the examples.

Please check the quick-help page before running, for possible patches to this version.

Uninstal: cd here and type

make leave_qe

Then remove this directory.

NB: This code substitutes the main Makefile, and the files install/makedeps.sh and install/plugins_makefile of the QE distribution. Only after typing make leave_qe the original files are copied in the QE distribution. If you just remove the thermo_pw directory the files of the QE package are not restored and you could have problems to reinstall thermo_pw.

LICENSE

All the material included in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.