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) as the underlying engine.
Thermo_pw uses the same input format as Quantum ESPRESSO's pw.x code and generates PostScript figures of various material properties. While less flexible than QE for certain aspects, it offers a simpler and faster learning curve for properties such as electronic band structures, phonon dispersions, and both harmonic and anharmonic thermodynamic quantities. Additionally, it supports parallel execution, allowing multiple instances to run asynchronously for image generation. For an overview, refer to Doc/tutorial.pdf (or here), and for a detailed description of its options, consult Doc/user_guide.pdf (or here).
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 replaces the main Makefile, CMakeLists.txt, the install/makedeps.sh and install/plugins_makefile files within your Quantum ESPRESSO (QE) distribution. The original QE files are only restored when you type make leave_qe. If you simply delete the thermo_pw directory, the QE package files will not be restored, which could cause issues if you try to reinstall thermo_pw. Additionally, all files in the QESUB directory are replaced. Please refer to the AAAREADME file in that directory for details on the modifications made to QE.
The THERMO_PW code is primarily designed, written, and maintained by Andrea Dal Corso (SISSA - Trieste).
Some routines have been contributed by SISSA PhD students and post-docs. Among them I mention M. Palumbo, O. Motornyi, A. Urru, C. Malica, X. Gong, B. Thakur, and A. Ahmed.
I would like also to thank all the people that contributed with comments, requests for improvements, and bug reports.
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.