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 quasi-harmonic 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.
The thermo_pw logo has been made by X. Gong.
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.