[xcrysden] Primitive cell in scripting

[Juergen Spitaler]

Dear Tone,
following your advice I have started to use scripting
for displaying a structure with specified parameters
and it works fine!

I probably also found a small bug: I do not succeed
to switch to primitive cell mode within script.

I have used the following short script

==================== SCRIPT ======================
scripting::open --wien_struct str_prim_cell.struct
scripting::display on crystal-cells
scripting::display as cell-mode primitive
=======================================

where str_prim_cell.struct is a very simple WIEN2k struct file,
which is also attached to this email. Actually, if I execute the script
xcrysden shows the conventional cell, but in the "Display" menu
"Primitive Cell mode" is checked.

Regards,
Juergen



============= BEGIN str_prim_cell.struct =========================
Very simple rhombohedral test structure          
R                           
1167_R-3c                                        
            
RELA                                                             
 8.9894300
8.989430024.543200090.000000090.000000090.0000000                  
ATOM  -1: X=0.35192080 Y=0.35192080 Z=0.35192080
          MULT= 4          ISPLIT= 4
      -1: X=0.85192080 Y=0.85192080 Z=0.85192080
      -1: X=0.14807920 Y=0.14807920 Z=0.14807920
      -1: X=0.64807920 Y=0.64807920 Z=0.64807920
Al               781     .000500000 RMT=   1.57      Z:
13.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  0       NUMBER OF SYMMETRY OPERATIONS
================ END WIEN2k struct file ========================


-- 
Dr. Jürgen Spitaler
Material Center Leoben and
Chair of Atomistic Modelling and Design of Materials, Leoben University
Franz-Josef-Straße 18    
8700 Leoben
Tel.: ++43 (0)3842 402 4404
E-Mail: juergen.spitaler at unileoben.ac.at