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To map several molecules at once, put together the CONTCAR files (CONT*). Then use the attached scrip with xcrysden.

The script has three parts.

1. Convert POSCAR/CONTCAR to *.xsf

In order to use this tool, you will need the program v2kxsf. Find attached here File:Xcrysden.tgz or here [[1]]

# # # # # # # # # # # # # # # # # # # # # # 
# Edited by Rodrigo García, July 10, 2012.#
# This program requires v2kxsf conversor. # <--- Available on VASP webpage.
# Tested on VASP 5.x files                #
# Author: David Karhanek                  #
# # # # # # # # # # # # # # # # # # # # # # 

# Batch conversion .pos (POSCAR) to .xsf (XCRYSDEN)

echo "Converting POSCARs to XSF files..."
for j in `ls CONT*` ; do
  ./v2xsf $j           # You need the program v2kxsf
  uncompress $j.xsf.gz # The program automatically compress, so unzip
done

2. TCL script preparation

XCrysDen can work with a script as input file. You need to build that file automatically with:

# EPS Print Preparation
echo "Preparing TCL script for EPS export..."
for i in `ls *.xsf`
do                              # resize 640 480
 cat >>epsprinting.tcl<<!
scripting::open --xsf $i
scripting::displayWindow resize 800 1000
xc_newvalue .mesa 8  0 1.000000 1.000000 1.000000
xc_newvalue .mesa 8  1 1.000000 1.000000 1.000000
xc_newvalue .mesa 8  6 0.250000 0.250000 0.250000
xc_newvalue .mesa 8  8 1.000000 0.000000 0.000000
xc_newvalue .mesa 8 78 0.800000 1.000000 0.800000
xc_newvalue .mesa 4  1 0.90000
xc_newvalue .mesa 4  6 2.05000
xc_newvalue .mesa 4  8 1.80000
xc_newvalue .mesa 4 78 3.55000
scripting::displayMode3D BallStick
set myParam(COV_SCALE)        1.25
set myParam(FRAMECOL)         {0.00 0.00 0.00} 
set myParam(BACKGROUND)       {1.00 1.00 1.00}
scripting::load_myParam
scripting::display on crystal-cells 
scripting::displayMode3D BallStick
scripting::display as cell-unit asymm
scripting::buildCrystal 1 1 1
xc_translparam set 0 0 1 
scripting::rotate x 90
scripting::zoom 2
scripting::printToFile ${i%\.xsf}.png

!
done

echo "Now run XCrySDen in script mode: xcrysden -s epsprinting.tcl"

Explanation:

You can set the size of the window with the command below. Notice that a bigger window size imply a larger and heavier image.

scripting::displayWindow resize 800 1000

You can change the colors of your atoms. The example shows H, C, O and Pt (Z=1,6,8,78) and colors white (1.00 1.00 1.00 RGB), gray, red and light green:

xc_newvalue .mesa 8  1 1.000000 1.000000 1.000000
xc_newvalue .mesa 8  6 0.250000 0.250000 0.250000
xc_newvalue .mesa 8  8 1.000000 0.000000 0.000000
xc_newvalue .mesa 8 78 0.800000 1.000000 0.800000

To change the size of the ball for each element, you have this part:

xc_newvalue .mesa 4  1 0.90000
xc_newvalue .mesa 4  6 2.05000
xc_newvalue .mesa 4  8 1.80000
xc_newvalue .mesa 4 78 3.55000

To colour the borders of the supercell in black:

set myParam(FRAMECOL)         {0.00 0.00 0.00}

Set the background color as white to be printer-friendly.

set myParam(BACKGROUND)       {1.00 1.00 1.00}

Build a 1×1×1 supercell

scripting::buildCrystal 1 1 1 

Play with these parameters in order to focus your cell at your wish:

scripting::rotate x 90
scripting::zoom 2

Do NOT put comments in the epsprinting.tcl file.

3. Printing and post-processing

Run XCrysDen in scripting mode by typing:

./xcrysden -s epsprinting.tcl

Tip: If you want to convert the background of an image from white to transparent, write:

convert -transparent white <input_file> <output_file>

For aditional commands, see [[2]]

--Rgarcia 19:23, 12 December 2012 (CET)