This directory contains a collection of inputs of the thermo_pw code.
It is divided in subdirectories. The name of each subdirectory should suggest
its content, but see also some information below.  

After running the script provided in each example, you can see the Brillouin 
zone with the asymptote package (http://asymptote.sourceforge.net/) running
the command:
 
asy -V asy_tmp.asy 

To see the crystal structure you can use the xcrysden package 
(http://www.xcrysden.org/) and read the pw.x input file.

xcrysden --pwi pw_input_file

List of presently available structures and examples:

struct. crystal fun  bz    ke    murn  bands   disp  el_cons   anhar

A1       fcc-Al  pz  *      *     *      *      *       *        *         
A2       bcc-Nb  pz  *                                 
A3       hcp-Be  pz  *                                 
A4       C       pz  *      *     *      *      *       *        *

B1       NaCl    pz  *      *     *      *              *      
B3       SiC     pz  *      *     *      *      *       *        *                  


This directory uses the pseudopotentials of pslibrary.1.0.0. In order
to use it, you must change the PSEUDO_DIR variable (inside the 
environment_variables file in the main QE directory) to point to the 
directory that contains the UPF files of the pseudopotentials for the pz 
functional. You can find pslibrary.1.0.0 at the web page:
http://www.qe-forge.org/gf/project/pslibrary/

Note also that the scripts in this directory use the variables
PARA_IMAGE_PREFIX and PARA_IMAGE_POSTFIX to launch thermo_pw.x. 
You have to change these variables in the environment_variables file
to set the number of processors and the number of images used in your run.

The inputs in this directory are supposed to give reasonably representative 
results. Therefore, some of them, expecially dispersions or calculation of 
anharmonic properties, might require a significant amount of CPU time to run.
Some results have been obtained using parallel machines.