# ------------------------------------------------------------------------
# This is the script saved via the XCRYSDEN "File-->Save Current State
# and Structure" menu. This feature saves the currently displayed
# structure. When it will be loaded again it will recall all the
# display parameters, such as orientation, zoom, perspective, ...
#
# Execute this script as: xcrysden --script this_file_name
#
# File created by tone on localhost.local
# File creation date: Fri Apr 18 08:10:29 CEST 2003
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# definition of xcMisc array
# ------------------------------------------------------------------------
array set xcMisc {whirlgif /usr/bin/whirlgif printCommand {lpr -h} rescale_image_list {up down left right center rotXY rotXZ rotYZ rotAB rotAC rotBC wireframes_2d pointlines_2d pipeballs_2d ballsticks2_2d ballsticks1_2d spacefills_2d spacefills_3d ballsticks_3d pipeballs_3d sticks_3d dm_wire dm_solid dm_smooth dm_flat} resolution 1400x1050 babel_dir /home/tone/lib/babel status_init_label {Building GUI ...} wm_rootYshift 0 babel /home/tone/bin/babel debug 1 titlefile ZnS.xcrysden resolution_ratio1 1.0 resolutionX 1400 resolution_ratio2 1.0 wm_rootXshift 0 resolutionY 1050 mpeg_encode /usr/bin/mpeg_encode ImageMagick.convert {/usr/bin/convert -quality 90}}
# ------------------------------------------------------------------------
# BEGIN: XSF structure data
# ------------------------------------------------------------------------
ViewMol .
# ---------------
# Store the content of the XSF file in the xsfStructure variable
# ---------------
set xsfStructure {
INFO
nunit 2 1 2
unit cell
celltype convcell
shape parapipedal
END_INFO
DIM-GROUP
3 1
PRIMVEC
2.7100000000 2.7100000000 0.0000000000
2.7100000000 0.0000000000 2.7100000000
0.0000000000 2.7100000000 2.7100000000
CONVVEC
5.4200000000 0.0000000000 0.0000000000
0.0000000000 5.4200000000 0.0000000000
0.0000000000 0.0000000000 5.4200000000
PRIMCOORD
2 1
16 0.0000000000 0.0000000000 0.0000000000
30 1.3550000000 -1.3550000000 -1.3550000000
CONVCOORD
2 4
16 0.0000000000 0.0000000000 0.0000000000
16 0.0000000000 2.7100000000 2.7100000000
16 2.7100000000 0.0000000000 2.7100000000
16 2.7100000000 2.7100000000 0.0000000000
30 1.3550000000 -1.3550000000 -1.3550000000
30 1.3550000000 1.3550000000 1.3550000000
30 4.0650000000 -1.3550000000 1.3550000000
30 4.0650000000 1.3550000000 -1.3550000000
RECIP-PRIMVEC
0.1845018450 0.1845018450 -0.1845018450
0.1845018450 -0.1845018450 0.1845018450
-0.1845018450 0.1845018450 0.1845018450
RECIP-CONVVEC
0.1845018450 0.0000000000 0.0000000000
0.0000000000 0.1845018450 0.0000000000
0.0000000000 0.0000000000 0.1845018450
WIGNER-SEITZ-PRIMCELL
4
-1.3550000000 -1.3550000000 1.3550000000 -3.6720500000 -3.6720500000 0.0000000000
-2.7100000000 0.0000000000 0.0000000000 -3.6720500000 -3.6720500000 0.0000000000
-1.3550000000 -1.3550000000 -1.3550000000 -3.6720500000 -3.6720500000 0.0000000000
0.0000000000 -2.7100000000 0.0000000000 -3.6720500000 -3.6720500000 0.0000000000
4
-1.3550000000 1.3550000000 1.3550000000 -3.6720500000 0.0000000000 3.6720500000
-2.7100000000 0.0000000000 0.0000000000 -3.6720500000 0.0000000000 3.6720500000
-1.3550000000 -1.3550000000 1.3550000000 -3.6720500000 0.0000000000 3.6720500000
0.0000000000 0.0000000000 2.7100000000 -3.6720500000 0.0000000000 3.6720500000
4
-2.7100000000 0.0000000000 0.0000000000 -3.6720500000 0.0000000000 -3.6720500000
-1.3550000000 1.3550000000 -1.3550000000 -3.6720500000 0.0000000000 -3.6720500000
0.0000000000 0.0000000000 -2.7100000000 -3.6720500000 0.0000000000 -3.6720500000
-1.3550000000 -1.3550000000 -1.3550000000 -3.6720500000 0.0000000000 -3.6720500000
4
-1.3550000000 1.3550000000 1.3550000000 -3.6720500000 3.6720500000 0.0000000000
0.0000000000 2.7100000000 0.0000000000 -3.6720500000 3.6720500000 0.0000000000
-1.3550000000 1.3550000000 -1.3550000000 -3.6720500000 3.6720500000 0.0000000000
-2.7100000000 0.0000000000 0.0000000000 -3.6720500000 3.6720500000 0.0000000000
4
0.0000000000 0.0000000000 2.7100000000 0.0000000000 -3.6720500000 3.6720500000
-1.3550000000 -1.3550000000 1.3550000000 0.0000000000 -3.6720500000 3.6720500000
0.0000000000 -2.7100000000 0.0000000000 0.0000000000 -3.6720500000 3.6720500000
1.3550000000 -1.3550000000 1.3550000000 0.0000000000 -3.6720500000 3.6720500000
4
-1.3550000000 -1.3550000000 -1.3550000000 0.0000000000 -3.6720500000 -3.6720500000
0.0000000000 0.0000000000 -2.7100000000 0.0000000000 -3.6720500000 -3.6720500000
1.3550000000 -1.3550000000 -1.3550000000 0.0000000000 -3.6720500000 -3.6720500000
0.0000000000 -2.7100000000 0.0000000000 0.0000000000 -3.6720500000 -3.6720500000
4
0.0000000000 -2.7100000000 0.0000000000 3.6720500000 -3.6720500000 0.0000000000
1.3550000000 -1.3550000000 -1.3550000000 3.6720500000 -3.6720500000 0.0000000000
2.7100000000 0.0000000000 0.0000000000 3.6720500000 -3.6720500000 0.0000000000
1.3550000000 -1.3550000000 1.3550000000 3.6720500000 -3.6720500000 0.0000000000
4
0.0000000000 0.0000000000 2.7100000000 0.0000000000 3.6720500000 3.6720500000
1.3550000000 1.3550000000 1.3550000000 0.0000000000 3.6720500000 3.6720500000
0.0000000000 2.7100000000 0.0000000000 0.0000000000 3.6720500000 3.6720500000
-1.3550000000 1.3550000000 1.3550000000 0.0000000000 3.6720500000 3.6720500000
4
1.3550000000 -1.3550000000 1.3550000000 3.6720500000 0.0000000000 3.6720500000
2.7100000000 0.0000000000 0.0000000000 3.6720500000 0.0000000000 3.6720500000
1.3550000000 1.3550000000 1.3550000000 3.6720500000 0.0000000000 3.6720500000
0.0000000000 0.0000000000 2.7100000000 3.6720500000 0.0000000000 3.6720500000
4
1.3550000000 1.3550000000 -1.3550000000 0.0000000000 3.6720500000 -3.6720500000
0.0000000000 0.0000000000 -2.7100000000 0.0000000000 3.6720500000 -3.6720500000
-1.3550000000 1.3550000000 -1.3550000000 0.0000000000 3.6720500000 -3.6720500000
0.0000000000 2.7100000000 0.0000000000 0.0000000000 3.6720500000 -3.6720500000
4
2.7100000000 0.0000000000 0.0000000000 3.6720500000 0.0000000000 -3.6720500000
1.3550000000 -1.3550000000 -1.3550000000 3.6720500000 0.0000000000 -3.6720500000
0.0000000000 0.0000000000 -2.7100000000 3.6720500000 0.0000000000 -3.6720500000
1.3550000000 1.3550000000 -1.3550000000 3.6720500000 0.0000000000 -3.6720500000
4
2.7100000000 0.0000000000 0.0000000000 3.6720500000 3.6720500000 0.0000000000
1.3550000000 1.3550000000 -1.3550000000 3.6720500000 3.6720500000 0.0000000000
0.0000000000 2.7100000000 0.0000000000 3.6720500000 3.6720500000 0.0000000000
1.3550000000 1.3550000000 1.3550000000 3.6720500000 3.6720500000 0.0000000000
WIGNER-SEITZ-PRIMCELL_END
WIGNER-SEITZ-CONVCELL
4
-2.7100000000 -2.7100000000 2.7100000000 -29.3764000000 0.0000000000 0.0000000000
-2.7100000000 2.7100000000 2.7100000000 -29.3764000000 0.0000000000 0.0000000000
-2.7100000000 2.7100000000 -2.7100000000 -29.3764000000 0.0000000000 0.0000000000
-2.7100000000 -2.7100000000 -2.7100000000 -29.3764000000 0.0000000000 0.0000000000
4
-2.7100000000 -2.7100000000 -2.7100000000 0.0000000000 -29.3764000000 0.0000000000
2.7100000000 -2.7100000000 -2.7100000000 0.0000000000 -29.3764000000 0.0000000000
2.7100000000 -2.7100000000 2.7100000000 0.0000000000 -29.3764000000 0.0000000000
-2.7100000000 -2.7100000000 2.7100000000 0.0000000000 -29.3764000000 0.0000000000
4
-2.7100000000 2.7100000000 -2.7100000000 0.0000000000 0.0000000000 -29.3764000000
2.7100000000 2.7100000000 -2.7100000000 0.0000000000 0.0000000000 -29.3764000000
2.7100000000 -2.7100000000 -2.7100000000 0.0000000000 0.0000000000 -29.3764000000
-2.7100000000 -2.7100000000 -2.7100000000 0.0000000000 0.0000000000 -29.3764000000
4
-2.7100000000 -2.7100000000 2.7100000000 0.0000000000 0.0000000000 29.3764000000
2.7100000000 -2.7100000000 2.7100000000 0.0000000000 0.0000000000 29.3764000000
2.7100000000 2.7100000000 2.7100000000 0.0000000000 0.0000000000 29.3764000000
-2.7100000000 2.7100000000 2.7100000000 0.0000000000 0.0000000000 29.3764000000
4
-2.7100000000 2.7100000000 2.7100000000 0.0000000000 29.3764000000 0.0000000000
2.7100000000 2.7100000000 2.7100000000 0.0000000000 29.3764000000 0.0000000000
2.7100000000 2.7100000000 -2.7100000000 0.0000000000 29.3764000000 0.0000000000
-2.7100000000 2.7100000000 -2.7100000000 0.0000000000 29.3764000000 0.0000000000
4
2.7100000000 -2.7100000000 -2.7100000000 29.3764000000 0.0000000000 0.0000000000
2.7100000000 2.7100000000 -2.7100000000 29.3764000000 0.0000000000 0.0000000000
2.7100000000 2.7100000000 2.7100000000 29.3764000000 0.0000000000 0.0000000000
2.7100000000 -2.7100000000 2.7100000000 29.3764000000 0.0000000000 0.0000000000
WIGNER-SEITZ-CONVCELL_END
BRILLOUIN-ZONE-PRIMCELL
6
-0.0922509225 -0.1845018450 0.0000000000 -0.0085102327 -0.0085102327 -0.0085102327
-0.1845018450 -0.0922509225 0.0000000000 -0.0085102327 -0.0085102327 -0.0085102327
-0.1845018450 0.0000000000 -0.0922509225 -0.0085102327 -0.0085102327 -0.0085102327
-0.0922509225 0.0000000000 -0.1845018450 -0.0085102327 -0.0085102327 -0.0085102327
0.0000000000 -0.0922509225 -0.1845018450 -0.0085102327 -0.0085102327 -0.0085102327
0.0000000000 -0.1845018450 -0.0922509225 -0.0085102327 -0.0085102327 -0.0085102327
4
-0.1845018450 0.0922509225 0.0000000000 -0.0170204654 0.0000000000 0.0000000000
-0.1845018450 0.0000000000 -0.0922509225 -0.0170204654 0.0000000000 0.0000000000
-0.1845018450 -0.0922509225 0.0000000000 -0.0170204654 0.0000000000 0.0000000000
-0.1845018450 0.0000000000 0.0922509225 -0.0170204654 0.0000000000 0.0000000000
6
0.0000000000 -0.0922509225 0.1845018450 -0.0085102327 -0.0085102327 0.0085102327
-0.0922509225 0.0000000000 0.1845018450 -0.0085102327 -0.0085102327 0.0085102327
-0.1845018450 0.0000000000 0.0922509225 -0.0085102327 -0.0085102327 0.0085102327
-0.1845018450 -0.0922509225 0.0000000000 -0.0085102327 -0.0085102327 0.0085102327
-0.0922509225 -0.1845018450 0.0000000000 -0.0085102327 -0.0085102327 0.0085102327
0.0000000000 -0.1845018450 0.0922509225 -0.0085102327 -0.0085102327 0.0085102327
6
0.0000000000 0.1845018450 -0.0922509225 -0.0085102327 0.0085102327 -0.0085102327
0.0000000000 0.0922509225 -0.1845018450 -0.0085102327 0.0085102327 -0.0085102327
-0.0922509225 0.0000000000 -0.1845018450 -0.0085102327 0.0085102327 -0.0085102327
-0.1845018450 0.0000000000 -0.0922509225 -0.0085102327 0.0085102327 -0.0085102327
-0.1845018450 0.0922509225 0.0000000000 -0.0085102327 0.0085102327 -0.0085102327
-0.0922509225 0.1845018450 0.0000000000 -0.0085102327 0.0085102327 -0.0085102327
4
0.0000000000 -0.1845018450 0.0922509225 0.0000000000 -0.0170204654 0.0000000000
-0.0922509225 -0.1845018450 0.0000000000 0.0000000000 -0.0170204654 0.0000000000
0.0000000000 -0.1845018450 -0.0922509225 0.0000000000 -0.0170204654 0.0000000000
0.0922509225 -0.1845018450 0.0000000000 0.0000000000 -0.0170204654 0.0000000000
6
0.1845018450 -0.0922509225 0.0000000000 0.0085102327 -0.0085102327 -0.0085102327
0.0922509225 -0.1845018450 0.0000000000 0.0085102327 -0.0085102327 -0.0085102327
0.0000000000 -0.1845018450 -0.0922509225 0.0085102327 -0.0085102327 -0.0085102327
0.0000000000 -0.0922509225 -0.1845018450 0.0085102327 -0.0085102327 -0.0085102327
0.0922509225 0.0000000000 -0.1845018450 0.0085102327 -0.0085102327 -0.0085102327
0.1845018450 0.0000000000 -0.0922509225 0.0085102327 -0.0085102327 -0.0085102327
4
-0.0922509225 0.0000000000 -0.1845018450 0.0000000000 0.0000000000 -0.0170204654
0.0000000000 0.0922509225 -0.1845018450 0.0000000000 0.0000000000 -0.0170204654
0.0922509225 0.0000000000 -0.1845018450 0.0000000000 0.0000000000 -0.0170204654
0.0000000000 -0.0922509225 -0.1845018450 0.0000000000 0.0000000000 -0.0170204654
6
0.0000000000 0.1845018450 0.0922509225 -0.0085102327 0.0085102327 0.0085102327
-0.0922509225 0.1845018450 0.0000000000 -0.0085102327 0.0085102327 0.0085102327
-0.1845018450 0.0922509225 0.0000000000 -0.0085102327 0.0085102327 0.0085102327
-0.1845018450 0.0000000000 0.0922509225 -0.0085102327 0.0085102327 0.0085102327
-0.0922509225 0.0000000000 0.1845018450 -0.0085102327 0.0085102327 0.0085102327
0.0000000000 0.0922509225 0.1845018450 -0.0085102327 0.0085102327 0.0085102327
6
0.0922509225 0.0000000000 0.1845018450 0.0085102327 -0.0085102327 0.0085102327
0.0000000000 -0.0922509225 0.1845018450 0.0085102327 -0.0085102327 0.0085102327
0.0000000000 -0.1845018450 0.0922509225 0.0085102327 -0.0085102327 0.0085102327
0.0922509225 -0.1845018450 0.0000000000 0.0085102327 -0.0085102327 0.0085102327
0.1845018450 -0.0922509225 0.0000000000 0.0085102327 -0.0085102327 0.0085102327
0.1845018450 0.0000000000 0.0922509225 0.0085102327 -0.0085102327 0.0085102327
4
0.0000000000 -0.0922509225 0.1845018450 0.0000000000 0.0000000000 0.0170204654
0.0922509225 0.0000000000 0.1845018450 0.0000000000 0.0000000000 0.0170204654
0.0000000000 0.0922509225 0.1845018450 0.0000000000 0.0000000000 0.0170204654
-0.0922509225 0.0000000000 0.1845018450 0.0000000000 0.0000000000 0.0170204654
6
0.1845018450 0.0000000000 -0.0922509225 0.0085102327 0.0085102327 -0.0085102327
0.0922509225 0.0000000000 -0.1845018450 0.0085102327 0.0085102327 -0.0085102327
0.0000000000 0.0922509225 -0.1845018450 0.0085102327 0.0085102327 -0.0085102327
0.0000000000 0.1845018450 -0.0922509225 0.0085102327 0.0085102327 -0.0085102327
0.0922509225 0.1845018450 0.0000000000 0.0085102327 0.0085102327 -0.0085102327
0.1845018450 0.0922509225 0.0000000000 0.0085102327 0.0085102327 -0.0085102327
4
0.0922509225 0.1845018450 0.0000000000 0.0000000000 0.0170204654 0.0000000000
0.0000000000 0.1845018450 -0.0922509225 0.0000000000 0.0170204654 0.0000000000
-0.0922509225 0.1845018450 0.0000000000 0.0000000000 0.0170204654 0.0000000000
0.0000000000 0.1845018450 0.0922509225 0.0000000000 0.0170204654 0.0000000000
4
0.1845018450 0.0000000000 0.0922509225 0.0170204654 0.0000000000 0.0000000000
0.1845018450 -0.0922509225 0.0000000000 0.0170204654 0.0000000000 0.0000000000
0.1845018450 0.0000000000 -0.0922509225 0.0170204654 0.0000000000 0.0000000000
0.1845018450 0.0922509225 0.0000000000 0.0170204654 0.0000000000 0.0000000000
6
0.1845018450 0.0000000000 0.0922509225 0.0085102327 0.0085102327 0.0085102327
0.1845018450 0.0922509225 0.0000000000 0.0085102327 0.0085102327 0.0085102327
0.0922509225 0.1845018450 0.0000000000 0.0085102327 0.0085102327 0.0085102327
0.0000000000 0.1845018450 0.0922509225 0.0085102327 0.0085102327 0.0085102327
0.0000000000 0.0922509225 0.1845018450 0.0085102327 0.0085102327 0.0085102327
0.0922509225 0.0000000000 0.1845018450 0.0085102327 0.0085102327 0.0085102327
BRILLOUIN-ZONE-PRIMCELL_END
BRILLOUIN-ZONE-CONVCELL
4
-0.0922509225 -0.0922509225 0.0922509225 -0.0340409308 0.0000000000 0.0000000000
-0.0922509225 0.0922509225 0.0922509225 -0.0340409308 0.0000000000 0.0000000000
-0.0922509225 0.0922509225 -0.0922509225 -0.0340409308 0.0000000000 0.0000000000
-0.0922509225 -0.0922509225 -0.0922509225 -0.0340409308 0.0000000000 0.0000000000
4
-0.0922509225 -0.0922509225 -0.0922509225 0.0000000000 -0.0340409308 0.0000000000
0.0922509225 -0.0922509225 -0.0922509225 0.0000000000 -0.0340409308 0.0000000000
0.0922509225 -0.0922509225 0.0922509225 0.0000000000 -0.0340409308 0.0000000000
-0.0922509225 -0.0922509225 0.0922509225 0.0000000000 -0.0340409308 0.0000000000
4
-0.0922509225 0.0922509225 -0.0922509225 0.0000000000 0.0000000000 -0.0340409308
0.0922509225 0.0922509225 -0.0922509225 0.0000000000 0.0000000000 -0.0340409308
0.0922509225 -0.0922509225 -0.0922509225 0.0000000000 0.0000000000 -0.0340409308
-0.0922509225 -0.0922509225 -0.0922509225 0.0000000000 0.0000000000 -0.0340409308
4
-0.0922509225 -0.0922509225 0.0922509225 0.0000000000 0.0000000000 0.0340409308
0.0922509225 -0.0922509225 0.0922509225 0.0000000000 0.0000000000 0.0340409308
0.0922509225 0.0922509225 0.0922509225 0.0000000000 0.0000000000 0.0340409308
-0.0922509225 0.0922509225 0.0922509225 0.0000000000 0.0000000000 0.0340409308
4
-0.0922509225 0.0922509225 0.0922509225 0.0000000000 0.0340409308 0.0000000000
0.0922509225 0.0922509225 0.0922509225 0.0000000000 0.0340409308 0.0000000000
0.0922509225 0.0922509225 -0.0922509225 0.0000000000 0.0340409308 0.0000000000
-0.0922509225 0.0922509225 -0.0922509225 0.0000000000 0.0340409308 0.0000000000
4
0.0922509225 -0.0922509225 -0.0922509225 0.0340409308 0.0000000000 0.0000000000
0.0922509225 0.0922509225 -0.0922509225 0.0340409308 0.0000000000 0.0000000000
0.0922509225 0.0922509225 0.0922509225 0.0340409308 0.0000000000 0.0000000000
0.0922509225 -0.0922509225 0.0922509225 0.0340409308 0.0000000000 0.0000000000
BRILLOUIN-ZONE-CONVCELL_END
ATOMS
16 0.0000000000 0.0000000000 0.0000000000
16 0.0000000000 2.7100000000 2.7100000000
16 2.7100000000 0.0000000000 2.7100000000
16 2.7100000000 2.7100000000 0.0000000000
30 1.3550000000 1.3550000000 1.3550000000
16 0.0000000000 0.0000000000 5.4200000000
16 0.0000000000 2.7100000000 8.1300000000
16 2.7100000000 0.0000000000 8.1300000000
16 2.7100000000 2.7100000000 5.4200000000
30 1.3550000000 1.3550000000 6.7750000000
30 4.0650000000 1.3550000000 4.0650000000
16 0.0000000000 0.0000000000 10.8400000000
16 2.7100000000 2.7100000000 10.8400000000
30 4.0650000000 1.3550000000 9.4850000000
16 0.0000000000 5.4200000000 0.0000000000
16 2.7100000000 5.4200000000 2.7100000000
30 4.0650000000 4.0650000000 1.3550000000
16 0.0000000000 5.4200000000 5.4200000000
16 2.7100000000 5.4200000000 8.1300000000
30 1.3550000000 4.0650000000 4.0650000000
30 4.0650000000 4.0650000000 6.7750000000
16 0.0000000000 5.4200000000 10.8400000000
30 1.3550000000 4.0650000000 9.4850000000
16 5.4200000000 0.0000000000 0.0000000000
16 5.4200000000 2.7100000000 2.7100000000
16 8.1300000000 0.0000000000 2.7100000000
16 8.1300000000 2.7100000000 0.0000000000
30 6.7750000000 1.3550000000 1.3550000000
16 5.4200000000 0.0000000000 5.4200000000
16 5.4200000000 2.7100000000 8.1300000000
16 8.1300000000 0.0000000000 8.1300000000
16 8.1300000000 2.7100000000 5.4200000000
30 6.7750000000 1.3550000000 6.7750000000
30 9.4850000000 1.3550000000 4.0650000000
16 5.4200000000 0.0000000000 10.8400000000
16 8.1300000000 2.7100000000 10.8400000000
30 9.4850000000 1.3550000000 9.4850000000
16 5.4200000000 5.4200000000 0.0000000000
16 8.1300000000 5.4200000000 2.7100000000
30 9.4850000000 4.0650000000 1.3550000000
16 5.4200000000 5.4200000000 5.4200000000
16 8.1300000000 5.4200000000 8.1300000000
30 6.7750000000 4.0650000000 4.0650000000
30 9.4850000000 4.0650000000 6.7750000000
16 5.4200000000 5.4200000000 10.8400000000
30 6.7750000000 4.0650000000 9.4850000000
16 10.8400000000 0.0000000000 0.0000000000
16 10.8400000000 2.7100000000 2.7100000000
16 10.8400000000 0.0000000000 5.4200000000
16 10.8400000000 2.7100000000 8.1300000000
16 10.8400000000 0.0000000000 10.8400000000
16 10.8400000000 5.4200000000 0.0000000000
16 10.8400000000 5.4200000000 5.4200000000
16 10.8400000000 5.4200000000 10.8400000000
FRAMES
1 0.0000000000 0.0000000000 0.0000000000 5.4200000000 0.0000000000 0.0000000000
1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 5.4200000000 0.0000000000
1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 5.4200000000
1 0.0000000000 0.0000000000 5.4200000000 5.4200000000 0.0000000000 5.4200000000
1 0.0000000000 0.0000000000 5.4200000000 0.0000000000 5.4200000000 5.4200000000
1 0.0000000000 0.0000000000 5.4200000000 0.0000000000 0.0000000000 10.8400000000
1 0.0000000000 0.0000000000 10.8400000000 5.4200000000 0.0000000000 10.8400000000
1 0.0000000000 0.0000000000 10.8400000000 0.0000000000 5.4200000000 10.8400000000
1 0.0000000000 5.4200000000 0.0000000000 5.4200000000 5.4200000000 0.0000000000
1 0.0000000000 5.4200000000 0.0000000000 0.0000000000 5.4200000000 5.4200000000
1 0.0000000000 5.4200000000 5.4200000000 5.4200000000 5.4200000000 5.4200000000
1 0.0000000000 5.4200000000 5.4200000000 0.0000000000 5.4200000000 10.8400000000
1 0.0000000000 5.4200000000 10.8400000000 5.4200000000 5.4200000000 10.8400000000
1 5.4200000000 0.0000000000 0.0000000000 10.8400000000 0.0000000000 0.0000000000
1 5.4200000000 0.0000000000 0.0000000000 5.4200000000 5.4200000000 0.0000000000
1 5.4200000000 0.0000000000 0.0000000000 5.4200000000 0.0000000000 5.4200000000
1 5.4200000000 0.0000000000 5.4200000000 10.8400000000 0.0000000000 5.4200000000
1 5.4200000000 0.0000000000 5.4200000000 5.4200000000 5.4200000000 5.4200000000
1 5.4200000000 0.0000000000 5.4200000000 5.4200000000 0.0000000000 10.8400000000
1 5.4200000000 0.0000000000 10.8400000000 10.8400000000 0.0000000000 10.8400000000
1 5.4200000000 0.0000000000 10.8400000000 5.4200000000 5.4200000000 10.8400000000
1 5.4200000000 5.4200000000 0.0000000000 10.8400000000 5.4200000000 0.0000000000
1 5.4200000000 5.4200000000 0.0000000000 5.4200000000 5.4200000000 5.4200000000
1 5.4200000000 5.4200000000 5.4200000000 10.8400000000 5.4200000000 5.4200000000
1 5.4200000000 5.4200000000 5.4200000000 5.4200000000 5.4200000000 10.8400000000
1 5.4200000000 5.4200000000 10.8400000000 10.8400000000 5.4200000000 10.8400000000
1 10.8400000000 0.0000000000 0.0000000000 10.8400000000 5.4200000000 0.0000000000
1 10.8400000000 0.0000000000 0.0000000000 10.8400000000 0.0000000000 5.4200000000
1 10.8400000000 0.0000000000 5.4200000000 10.8400000000 5.4200000000 5.4200000000
1 10.8400000000 0.0000000000 5.4200000000 10.8400000000 0.0000000000 10.8400000000
1 10.8400000000 0.0000000000 10.8400000000 10.8400000000 5.4200000000 10.8400000000
1 10.8400000000 5.4200000000 0.0000000000 10.8400000000 5.4200000000 5.4200000000
1 10.8400000000 5.4200000000 5.4200000000 10.8400000000 5.4200000000 10.8400000000
}
# END of defintion of xsfStructure variable
WriteFile $system(SCRDIR)/xc_struc.$system(PID) $xsfStructure w
xc_openstr xcr $system(SCRDIR)/xc_struc.$system(PID) .mesa PL
UpdateWMTitle ZnS_molsurf.xcrysden
set working_XSF_file $system(SCRDIR)/xc_struc.$system(PID)
Get_sInfoArray
DisplayDefaultMode
xcAppendState render
xcUpdateState
# ------------------------------------------------------------------------
# END: XSF structure data
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# display "waiting" toplevel and watch-cursor
# ------------------------------------------------------------------------
set wait_window [DisplayUpdateWidget "Reconstructing" "Reconstructing the structure and display parameters. Please wait"]
SetWatchCursor
set xcCursor(dont_update) 1
# ------------------------------------------------------------------------
# size of the main window fonts
# ------------------------------------------------------------------------
wm geometry . 836x515
# ------------------------------------------------------------------------
# BEGIN: create fonts
# ------------------------------------------------------------------------
saveState:fontCreate font1 -family {nimbus sans l} -size 12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font10 -family {nimbus sans l} -size 12 -weight bold -slant roman -underline 0 -overstrike 0
saveState:fontCreate font2 -family helvetica -size 10 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font11 -family {nimbus sans l} -size 12 -weight bold -slant roman -underline 0 -overstrike 0
saveState:fontCreate font3 -family {nimbus sans l} -size 14 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font12 -family {nimbus sans l} -size 12 -weight bold -slant roman -underline 0 -overstrike 0
saveState:fontCreate font13 -family {nimbus sans l} -size 12 -weight bold -slant roman -underline 0 -overstrike 0
saveState:fontCreate font4 -family {nimbus sans l} -size 12 -weight bold -slant roman -underline 0 -overstrike 0
saveState:fontCreate font14 -family {nimbus mono l} -size 12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font5 -family {nimbus sans l} -size 12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font15 -family {nimbus mono l} -size 32 -weight bold -slant italic -underline 0 -overstrike 0
saveState:fontCreate font6 -family {nimbus sans l} -size 10 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font7 -family {nimbus sans l} -size 12 -weight bold -slant roman -underline 0 -overstrike 0
saveState:fontCreate font8 -family {nimbus sans l} -size 12 -weight bold -slant roman -underline 0 -overstrike 0
saveState:fontCreate font9 -family {nimbus sans l} -size 12 -weight bold -slant roman -underline 0 -overstrike 0
# ------------------------------------------------------------------------
# END: create fonts
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# BEGIN: take care of display-mode
# ------------------------------------------------------------------------
set translationStep 0.05
set rotstep 10
set light On
Lighting On
array set mode2D {PL Off SF Off WF Off BS1 Off PB Off BS2 Off}
array set mode3D {space Off sticks On pipe Off balls On}
array set dispmode {mode3D_name BS mode3D Preset mode3D_f2_packinfo {-in .ctrl.c.f.fr3 -anchor center -expand 1 -fill both -ipadx 0 -ipady 0 -padx 0 -pady 0 -side top} style 3D mode2D_name BS2 mode3D_ModeFrame .ctrl.c.f.fr3.2.a0}
saveState:displayMode
set style3D(draw) solid; Style3D draw solid
set style3D(shade) smooth; Style3D shade smooth
set viewer(rot_zoom_button_mode) Click-and-hold; Viewer:rotZoomButtonMode
# ------------------------------------------------------------------------
# END: take care of display-mode
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# BEGIN: Atomic-Labels/Fonts
# ------------------------------------------------------------------------
array set atomLabel {globalFont {-*-nimbus roman no9 l-medium-r-*-*-22-*-*-*-*-*-*-*} lastfont font15 fontBrowser {Simple Font Browser} atomFont.brightID 3 selecAtomWindow .atom_label_selectiton globalFont.darkID 2 globalFont.brightColor {1.000 1.000 1.000} 19.atomFont.label {S(color center)} atomIDs.do_no_display.previous {} atomFont.label {S(color center)} atomFont.do_display 1 19.atomFont.darkColor {0.0 0.0 0.0} atomFont.darkColor {0.0 0.0 0.0} atomFont.entry .atom_label.nb.fatomLabel.atom.e1 atomFont {-*-nimbus mono l-bold-o-*-*-32-*-*-*-*-*-*-*} globalFont.brightID 1 atomFont.id 19 atomTypes.do_not_display {} 19.atomFont.brightColor {1.0 1.0 0.000} 19.atomFont.font {-*-nimbus mono l-bold-o-*-*-32-*-*-*-*-*-*-*} atomFont.darkID 4 atomFont.brightColor {1.0 1.0 1.0} globalFont.do_display 1 atomIDs.do_not_display {} globalFont.darkColor {0.0 0.0 0.0}}
set t [ModAtomLabels]
.mesa xc_setfont {-*-nimbus roman no9 l-medium-r-*-*-22-*-*-*-*-*-*-*} {1.000 1.000 1.000} {0.0 0.0 0.0}
.mesa xc_setatomlabel 19 {S(color center)} {-*-nimbus mono l-bold-o-*-*-32-*-*-*-*-*-*-*} {1.0 1.0 0.000} {0.0 0.0 0.0}
ModAtomLabels:advancedCheckButton default
ModAtomLabels:advancedCheckButton custom
ModAtomLabels:advancedCloseUpdate dummy update
CancelProc $t
# ------------------------------------------------------------------------
# END: Atomic-Labels/Fonts
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# BEGIN: Various colors
# ------------------------------------------------------------------------
xc_newvalue .mesa 8 1 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 2 0.950000 0.950000 0.950000
xc_newvalue .mesa 8 3 0.950000 0.950000 0.950000
xc_newvalue .mesa 8 4 0.707900 0.707900 0.707900
xc_newvalue .mesa 8 5 0.707900 0.707900 0.707900
xc_newvalue .mesa 8 6 0.950000 0.950000 0.000000
xc_newvalue .mesa 8 7 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 8 0.700000 0.000000 0.000000
xc_newvalue .mesa 8 9 0.834500 0.950000 0.950000
xc_newvalue .mesa 8 10 0.950000 0.950000 0.950000
xc_newvalue .mesa 8 11 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 12 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 13 0.950000 0.000000 0.950000
xc_newvalue .mesa 8 14 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 15 0.950000 0.950000 0.000000
xc_newvalue .mesa 8 16 0.000000 0.950000 0.450000
xc_newvalue .mesa 8 17 0.950000 0.950000 0.000000
xc_newvalue .mesa 8 18 0.950000 0.950000 0.950000
xc_newvalue .mesa 8 19 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 20 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 21 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 22 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 23 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 24 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 25 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 26 0.950000 0.000000 0.000000
xc_newvalue .mesa 8 27 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 28 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 29 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 30 0.950000 0.000000 0.950000
xc_newvalue .mesa 8 31 0.950000 0.000000 0.950000
xc_newvalue .mesa 8 32 0.950000 0.000000 0.950000
xc_newvalue .mesa 8 33 0.950000 0.950000 0.000000
xc_newvalue .mesa 8 34 0.950000 0.950000 0.000000
xc_newvalue .mesa 8 35 0.950000 0.000000 0.000000
xc_newvalue .mesa 8 36 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 37 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 38 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 39 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 40 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 41 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 42 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 43 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 44 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 45 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 46 1.000000 1.000000 1.000000
xc_newvalue .mesa 8 47 1.000000 1.000000 1.000000
xc_newvalue .mesa 8 48 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 49 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 50 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 51 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 52 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 53 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 54 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 55 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 56 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 57 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 58 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 59 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 60 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 61 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 62 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 63 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 64 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 65 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 66 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 67 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 68 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 69 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 70 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 71 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 72 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 73 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 74 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 75 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 76 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 77 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 78 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 79 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 80 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 81 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 82 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 83 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 84 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 85 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 86 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 87 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 88 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 89 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 90 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 91 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 92 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 93 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 94 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 95 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 96 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 97 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 98 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 99 0.931400 0.875500 0.801000
xc_newvalue .mesa 8 100 0.931400 0.875500 0.801000
xc_newvalue .mesa 26 1.000000 1.000000 1.000000 1.0
xc_newvalue .mesa 17 0.880000 1.000000 0.670000
# ------------------------------------------------------------------------
# END: Various colors
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# BEGIN: Atomic radii
# ------------------------------------------------------------------------
xc_newvalue .mesa 4 1 0.532000
xc_newvalue .mesa 4 2 1.960000
xc_newvalue .mesa 4 3 1.722000
xc_newvalue .mesa 4 4 1.246000
xc_newvalue .mesa 4 5 1.274000
xc_newvalue .mesa 4 6 1.078000
xc_newvalue .mesa 4 7 1.050000
xc_newvalue .mesa 4 8 1.022000
xc_newvalue .mesa 4 9 0.994000
xc_newvalue .mesa 4 10 2.240000
xc_newvalue .mesa 4 11 2.240000
xc_newvalue .mesa 4 12 1.960000
xc_newvalue .mesa 4 13 1.750000
xc_newvalue .mesa 4 14 0.910000
xc_newvalue .mesa 4 15 1.400000
xc_newvalue .mesa 4 16 1.456000
xc_newvalue .mesa 4 17 1.386000
xc_newvalue .mesa 4 18 2.660000
xc_newvalue .mesa 4 19 2.982000
xc_newvalue .mesa 4 20 2.436000
xc_newvalue .mesa 4 21 2.240000
xc_newvalue .mesa 4 22 1.960000
xc_newvalue .mesa 4 23 1.890000
xc_newvalue .mesa 4 24 1.960000
xc_newvalue .mesa 4 25 1.960000
xc_newvalue .mesa 4 26 1.960000
xc_newvalue .mesa 4 27 1.890000
xc_newvalue .mesa 4 28 1.890000
xc_newvalue .mesa 4 29 1.890000
xc_newvalue .mesa 4 30 1.890000
xc_newvalue .mesa 4 31 1.820000
xc_newvalue .mesa 4 32 1.750000
xc_newvalue .mesa 4 33 1.610000
xc_newvalue .mesa 4 34 1.610000
xc_newvalue .mesa 4 35 1.596000
xc_newvalue .mesa 4 36 2.800000
xc_newvalue .mesa 4 37 3.080000
xc_newvalue .mesa 4 38 2.800000
xc_newvalue .mesa 4 39 2.590000
xc_newvalue .mesa 4 40 2.170000
xc_newvalue .mesa 4 41 2.030000
xc_newvalue .mesa 4 42 2.030000
xc_newvalue .mesa 4 43 1.890000
xc_newvalue .mesa 4 44 1.820000
xc_newvalue .mesa 4 45 1.890000
xc_newvalue .mesa 4 46 1.960000
xc_newvalue .mesa 4 47 2.240000
xc_newvalue .mesa 4 48 2.170000
xc_newvalue .mesa 4 49 2.170000
xc_newvalue .mesa 4 50 0.700000
xc_newvalue .mesa 4 51 2.030000
xc_newvalue .mesa 4 52 1.960000
xc_newvalue .mesa 4 53 1.960000
xc_newvalue .mesa 4 54 3.542000
xc_newvalue .mesa 4 55 3.640000
xc_newvalue .mesa 4 56 2.800000
xc_newvalue .mesa 4 57 2.450000
xc_newvalue .mesa 4 58 2.170000
xc_newvalue .mesa 4 59 2.170000
xc_newvalue .mesa 4 60 2.170000
xc_newvalue .mesa 4 61 2.170000
xc_newvalue .mesa 4 62 2.170000
xc_newvalue .mesa 4 63 2.170000
xc_newvalue .mesa 4 64 2.170000
xc_newvalue .mesa 4 65 2.170000
xc_newvalue .mesa 4 66 2.170000
xc_newvalue .mesa 4 67 2.170000
xc_newvalue .mesa 4 68 2.170000
xc_newvalue .mesa 4 69 2.170000
xc_newvalue .mesa 4 70 2.170000
xc_newvalue .mesa 4 71 2.170000
xc_newvalue .mesa 4 72 2.170000
xc_newvalue .mesa 4 73 2.030000
xc_newvalue .mesa 4 74 1.890000
xc_newvalue .mesa 4 75 1.890000
xc_newvalue .mesa 4 76 1.820000
xc_newvalue .mesa 4 77 1.890000
xc_newvalue .mesa 4 78 1.890000
xc_newvalue .mesa 4 79 1.890000
xc_newvalue .mesa 4 80 2.100000
xc_newvalue .mesa 4 81 2.660000
xc_newvalue .mesa 4 82 2.520000
xc_newvalue .mesa 4 83 2.240000
xc_newvalue .mesa 4 84 2.170000
xc_newvalue .mesa 4 85 2.170000
xc_newvalue .mesa 4 86 2.170000
xc_newvalue .mesa 4 87 3.920000
xc_newvalue .mesa 4 88 2.016000
xc_newvalue .mesa 4 89 2.730000
xc_newvalue .mesa 4 90 2.170000
xc_newvalue .mesa 4 91 2.170000
xc_newvalue .mesa 4 92 2.170000
xc_newvalue .mesa 4 93 2.170000
xc_newvalue .mesa 4 94 2.170000
xc_newvalue .mesa 4 95 2.170000
xc_newvalue .mesa 4 96 2.170000
xc_newvalue .mesa 4 97 2.170000
xc_newvalue .mesa 4 98 2.170000
xc_newvalue .mesa 4 99 0.532000
xc_newvalue .mesa 4 100 0.070000
# ------------------------------------------------------------------------
# END: Atomic radii
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# Various parameters
# ------------------------------------------------------------------------
xc_newvalue .mesa 13 1.050000
xc_newvalue .mesa 5 1.400000
xc_newvalue .mesa 6 0.400000
xc_newvalue .mesa 7 0.600000
xc_newvalue .mesa 9 1.000000
xc_newvalue .mesa 10 1.000000
xc_newvalue .mesa 18 1.000000
xc_newvalue .mesa 10010 1.000000
xc_newvalue .mesa 10009 1.000000
xc_newvalue .mesa 11 6.000000
xc_newvalue .mesa 19 0.100000
xc_newvalue .mesa 24 15.000000
xc_newvalue .mesa 28 3.000000
xc_newvalue .mesa 29 3.000000
xc_newvalue .mesa 10029 0.600000
xc_newvalue .mesa 23 0.000000 0.000000 0.000000 1.000000
# ------------------------------------------------------------------------
# BEGIN: Wigner-Seitz Cell
# ------------------------------------------------------------------------
set check(wigner) 1
WignerSeitz
array set ws {rcc 9 rpcc 11 type prim transparent 0 pc 1 ic 6 bc 3 rc 7 hcc 10 conv_b .wgnset.f0.conv not_config_yet 0 selected_pos_color #33ff66 normal_pos_color #ef0000 prim_b .wgnset.f0.prim fc 5 can_disable_color #eeeeee hc 8 c_type 1 ac 2 cc 4 color #55eeff}
array set wsp {sel,10 1 sel,11 0 sel,12 0 sel,13 0 sel,14 0 sel,15 0 sel,16 0 sel,0 0 sel,17 0 sel,1 0 sel,18 0 sel,2 0 sel,19 0 sel,20 0 sel,3 0 sel,21 0 sel,4 0 sel,22 0 sel,5 0 sel,23 0 sel,6 0 sel,24 0 sel,7 0 sel,25 0 sel,8 0 sel,26 0 sel,9 0 sel,27 0 sel,28 0 sel,29 0 sel,30 0 sel,31 0 sel,32 0 sel,33 0 sel,34 0 sel,35 0 sel,36 0 can .wgnset.f1p.l.c sel,37 0 sel,38 0 sel,39 0 sel,40 0 mode selected sel,41 0 sel,42 0 sel,43 0 sel,44 0 sel,45 0 sel,46 0 sel,47 0 sel,48 0 sel,49 0}
array set wsc {sel,10 1 sel,11 0 sel,12 0 sel,13 0 sel,14 0 sel,15 0 sel,16 0 sel,0 0 sel,17 1 sel,1 0 sel,18 0 sel,2 0 sel,19 0 sel,20 0 sel,3 0 sel,21 0 sel,4 0 sel,22 0 sel,5 0 sel,23 0 sel,6 0 sel,24 0 sel,7 0 sel,25 0 sel,8 0 sel,26 0 sel,9 0 sel,27 0 sel,28 0 sel,29 0 sel,30 0 sel,31 0 sel,32 0 sel,33 0 sel,34 0 sel,35 0 sel,36 0 can .wgnset.f1c.l.c sel,37 0 sel,38 0 sel,39 0 sel,40 0 mode selected sel,41 0 sel,42 0 sel,43 0 sel,44 0 sel,45 0 sel,46 0 sel,47 0 sel,48 0 sel,49 0}
array set ws_lfpos {4 {
0.000000 0.000000 0.000000
0.500000 0.500000 0.000000
0.000000 0.000000 1.000000
0.500000 0.500000 1.000000
0.000000 1.000000 0.000000
0.000000 1.000000 1.000000
1.000000 0.000000 0.000000
1.000000 0.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
} 8 {
0.000000 0.000000 0.000000
0.666667 0.333333 0.000000
0.333333 0.666667 0.000000
0.000000 0.000000 1.000000
0.666667 0.333333 1.000000
0.333333 0.666667 1.000000
0.000000 1.000000 0.000000
0.000000 1.000000 1.000000
1.000000 0.000000 0.000000
1.000000 0.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
} 1 {
0.000000 0.000000 0.000000
0.000000 0.000000 1.000000
0.000000 1.000000 0.000000
0.000000 1.000000 1.000000
1.000000 0.000000 0.000000
1.000000 0.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
} 5 {
0.000000 0.000000 0.000000
0.500000 0.500000 0.000000
0.000000 0.500000 0.500000
0.500000 0.000000 0.500000
0.000000 0.000000 1.000000
0.500000 0.500000 1.000000
0.000000 1.000000 0.000000
0.500000 1.000000 0.500000
0.000000 1.000000 1.000000
1.000000 0.000000 0.000000
1.000000 0.500000 0.500000
1.000000 0.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
} 2 {
0.000000 0.000000 0.000000
0.000000 0.500000 0.500000
0.000000 0.000000 1.000000
0.000000 1.000000 0.000000
0.000000 1.000000 1.000000
1.000000 0.000000 0.000000
1.000000 0.500000 0.500000
1.000000 0.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
} 6 {
0.000000 0.000000 0.000000
0.500000 0.500000 0.500000
0.000000 0.000000 1.000000
0.000000 1.000000 0.000000
0.000000 1.000000 1.000000
1.000000 0.000000 0.000000
1.000000 0.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
} 3 {
0.000000 0.000000 0.000000
0.500000 0.000000 0.500000
0.000000 0.000000 1.000000
0.000000 1.000000 0.000000
0.500000 1.000000 0.500000
0.000000 1.000000 1.000000
1.000000 0.000000 0.000000
1.000000 0.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
} 7 {
0.000000 0.000000 0.000000
0.666667 0.333333 0.333333
0.333333 0.666667 0.666667
0.000000 0.000000 1.000000
0.000000 1.000000 0.000000
0.000000 1.000000 1.000000
1.000000 0.000000 0.000000
1.000000 0.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
}}
array set ws_npos {4 10 8 12 1 8 5 14 10 8 9 8 2 10 6 9 11 8 3 10 7 10}
SetWignerSeitzInit; update; SetWignerSeitz_OK test; SetWignerSeitz_Cancel .wgnset
# ------------------------------------------------------------------------
# END: Wigner-Seitz Cell
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# BEGIN: Molecular-Surface
# ------------------------------------------------------------------------
array set pDen {nb .a0.n t_shademodel Smooth 1,ident 1 0,radius_old cov 0,t_surfacetype {Pseudo density} 0,drawstyle wire resolution 0.35 0,render 1 t_type GAUSSIAN 1,level 1.500000 t_surfacetype {Pseudo density} 1,t_shademodel Smooth drawstyle wire 0,surfacetype molsurf 1,cutoff_old 1.0 surfacetype molsurf 0,type gauss 0,t_drawstyle Wire 0,new 0 1,transparent 1 radius cov 0,ident 0 1,colorscheme atomic smoothweight 0.2 t_drawstyle Wire t_radius {Covalent radii} 1,shademodel smooth 1,drawstyle solid 0,level 1.0 0,monocolor {0.8 0.8 0.2} 1,smoothsteps 0 1,smoothweight 0.2 level 1.0 monocolor {0.8 0.8 0.2} 1,t_type GAUSSIAN 1,radius_old cov 1,t_colorscheme {Atomic colors} 0,t_shademodel Smooth shademodel smooth 1,colbut .a0.n.fn1.1.a6.colb cutoff 1.0 0,resolution 0.35 0,t_type GAUSSIAN 0,type_old gauss 0,colbut .a0.n.fn0.1.a6.colb 1,radius cov 1,monocolor {1.0 1.0 0.40000000000000002} 1,surfacetype molsurf 0,level_old 1.0 0,t_colorscheme {Atomic colors} 0,radius cov 1,type_old gauss 0,transparent 0 0,smoothweight 0.2 0,t_radius {Covalent radii} 1,resolution_old 0.35 1,t_drawstyle Solid 1,new 0 t_colorscheme {Atomic colors} 0,colorscheme atomic 0,cutoff_old 1.0 transparent 0 type gauss 1,t_surfacetype {Pseudo density} 1,cutoff 1.0 colorscheme atomic 0,smoothsteps 0 0,resolution_old 0.35 nsurface 2 1,type gauss 1,t_radius {Covalent radii} 1,resolution 0.35 smoothsteps 0 0,shademodel smooth 0,cutoff 1.0 1,level_old 1.500000 0,surfacetype_old molsurf 1,render 1 1,surfacetype_old molsurf}
set pDen(0,ident) [xc_molsurfreg .mesa]
PseudoDen:_xc_molsurf 0
set pDen(1,ident) [xc_molsurfreg .mesa]
PseudoDen:_xc_molsurf 1
# ------------------------------------------------------------------------
# END: Molecular-Surface
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# Number of Units Drawn
# ------------------------------------------------------------------------
set nxdir 2
set nydir 1
set nzdir 2
# ------------------------------------------------------------------------
# Various displays (i.e. checkbuttons of DISPLAY menu)
# ------------------------------------------------------------------------
array set check {wigner 1 crds 0 antialias 0 perspective 1 pseudoDens 1 forces 0 frames 1 depthcuing 0 perpective 0 unibond 0 labels 1}
CrdSist
AtomLabels
CrysFrames
Unibond
forceVectors .mesa
WignerSeitz
Perspective
# ------------------------------------------------------------------------
# Various displays (i.e. radiobuttons DISPLAY menu)
# ------------------------------------------------------------------------
array set radio {space {SpaceFill based on covalent radii} .mesa,bg #000000 cellmode conv frames rods unitrep cell hexamode parapipedal ball {Balls based on covalent radii}}
CellMode 1
DispFramesAs
xc_newvalue .mesa 2
xc_newvalue .mesa 0
# ------------------------------------------------------------------------
# load appropriate color-scheme
# ------------------------------------------------------------------------
array set colSh {scR .a0.f1.3.scr slab_dir -z slabrange_min 0.00 r1 .a0.f1.1.r1 r2 .a0.f1.2.r2 slabrange_max 1.00 r3 .a0.f1.3.r3 scheme dist slab_colbas monocrome dist_r 1.00 dist_coltyp override dist_alpha 0.65 scMin .a0.f1.2.scmin dist_x 5.4199999999999999 scMax .a0.f1.2.scmax slab_coltyp combined dist_y 0.0 dist_z 5.4199999999999999 slab_alpha 0.65 dist_colbas geographic}
ColorSchemeUpdate .mesa
# ------------------------------------------------------------------------
# rotation matrix and zooming factor, and translation displacements
# ------------------------------------------------------------------------
xc_rotationmatrix set 9.019399951934647e-01 -2.524980998911268e-02 -4.311225952857570e-01 0.000000000000000e+00 2.074515590721197e-01 9.008993625656341e-01 3.812403299329447e-01 0.000000000000000e+00 3.787718253895869e-01 -4.332929558905239e-01 8.177952791907598e-01 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e+00
xc_translparam set 3.250000000000000e+01 0.000000000000000e+00 4.616152655987591e+00
# this is used to force the update of display
.mesa cry_toglzoom 0.0
# ------------------------------------------------------------------------
# Anti-Aliasing & Depth-Cuing & PseudoDensity (these are time consuming)
# ------------------------------------------------------------------------
DepthCuing; PseudoDensity; AntiAlias
# ------------------------------------------------------------------------
# reset cursor
# ------------------------------------------------------------------------
set xcCursor(dont_update) 0
ResetCursor
destroy $wait_window
![[Figure]](img/xcrysden-picture-small-new.jpg)