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Ab-initio computation of material properties. This a mirror of the main site github.com/dalcorso/thermo_pw
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This is the distribution of the thermo_pw package. 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 for an overview of the possibilities of the code and the file Doc/user_guide.pdf for a detailed description of all its options. Quick installation instructions: Put this directory inside the main Quantum ESPRESSO (QE) directory. Enter here and type make join_qe Go again in 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. Complete installation instructions and short description of the functionalities: See the Doc/user_guide.pdf. Uninstal: Enter in this directory 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 QE package remain modified. 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.
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Ab-initio computation of material properties. This a mirror of the main site github.com/dalcorso/thermo_pw
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