!
! Copyright (C) 2016 Andrea Dal Corso 
! This file and the content of this directory are distributed under 
! the terms of the GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
This directory contains a set of inputs to check the space group routines.

The structures are adapted from those reported in:

M. J. Mehl, D. Hicks, C. Toher, O. Levy, R.M. Hanson, G. Hart, S. Curtarolo, 
The AFLOW Library of Crystallographic Prototypes, arXiv:1607.02532.

Some structures have been corrected referring to the 
Open Crystallographic Database (http://www.crystallography.net/cod/).

Number of currently tested space groups: 64 / 230.

Running these files, for each solid you obtain: 
a .xsf file of the structure, to be seen by xcrysden --xsf prefix.xsf 
a .asy file of the Brillouin zone and of the BZ path, to be seen by 
       asy -V asy_tmp.asy
       (only for supported Bravais lattice (all except base-centered 
        monoclinic and triclinic))
an output_xrdp.ps postscript file with the XPD diffraction lines and intensities
a description of the point group, of the Bravais lattice, and of the
space group of the solid and the form of the main tensors that describe
the physical quantities (in the output file).

Presently, the following space groups have no representative structure
in this directory:

  1         3              6    7    8    9   10
 11   12   13   14   15   16   17        19   20
 21   22   23   24   25   26   27        29   30
      32   33        35        37   38   39   40
      42             45   46   47   48   49   50
      52   53   54   55                       60
                     65   66   67   68   69     
 71        73   74   75   76   77   78   79   80
 81   82   83        85   86   87   88   89   90
 91        93   94   95        97   98       100
101  102  103  104  105  106  107  108  109  110
111  112       114  115  116  117  118  119  120
          123  124  125  126  127  128       130
     132  133  134  135       137  138       
     142  143  144  145  146       148  149  150
          153       155  156  157  158  159  160
161                 165            168  169  170
171  172  173  174  175  176  177  178  179     
181  182  183  184  185            188       190
     192  193       195  196  197       199  200
201  202  203  204            207  208  209  210
211  212       214  215            218  219  
     222                 226       228       

NB: These inputs are intended to test only the routines that recognize
the space group, the Wyckoff positions, and apply the space group symmetry
to the inequivalent atoms. The structures are supposed to be correct
and reflect the experimental geometry. If you find any error please report 
it in the thermo_pw-forum mailing list. Cut-off energies, k-points, and 
smearing are completely untested and should be tested before using these 
input for realistic calculations.

NB: These examples requires the LDA pseudopotentials of pslibrary.1.0.0
(see https://github.com/dalcorso/pslibrary).
You need to install the library and to change the PSEUDO_DIR variable in
the environment_variables file of QE to point to 
pslibrary.1.0.0/pz/PSEUDOPOTENTIALS.

To generate the pdf file from the asy script the command is:
asy -f pdf -noprc asy_tmp.asy
