|
|
| Line 1: |
Line 1: |
| To map several molecules at once, put together the CONTCAR files (CONT*). Then use this script:Insert non-formatted text here | | To map several molecules at once, put together the CONTCAR files (CONT*). Then use this scrip with xcrysden. |
| | | [[xcrysden.tar.gz]] |
| | |
| ----
| |
| | |
| <nowiki>
| |
| # # # # # # # # # # # # # # # # # # # # # #
| |
| # Edited by Rodrigo García, July 10, 2012.#
| |
| # This program requires v2kxsf conversor. # <--- Available on https://nano.tu-dresden.de/~jkunstmann/software.html
| |
| # Tested on vasp 5.x files #
| |
| # Author: David Karhanek #
| |
| # # # # # # # # # # # # # # # # # # # # # #
| |
| | |
| # Batch conversion .pos (POSCAR) to .xsf (XCRYSDEN)
| |
| mkdir xsf eps # pos
| |
| 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
| |
| # Old code fragment
| |
| # upu -q '{quiet; layers@create byatom 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ;\
| |
| # layers@delete hard 0; export xsf}' $j > /dev/null
| |
| # mv $j $j.pos
| |
| done
| |
| | |
| # 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 1200 900
| |
| xc_newvalue .mesa 8 0 1.000000 1.000000 1.000000
| |
| xc_newvalue .mesa 8 1 0.500000 1.000000 1.000000
| |
| xc_newvalue .mesa 8 6 0.750000 0.750000 0.750000
| |
| xc_newvalue .mesa 8 22 1.000000 1.000000 1.000000
| |
| scripting::displayMode3D BallStick
| |
| set myParam(COV_SCALE) 1.25
| |
| set myParam(FRAMECOL) {10 10 0.50}
| |
| scripting::load_myParam
| |
| scripting::display on atomic-labels
| |
| scripting::display on crystal-cells
| |
| scripting::buildCrystal 2 2 2
| |
| scripting::zoom 15
| |
| scripting::printToFile ${i%\.xsf}.eps
| |
| | |
| !
| |
| done
| |
| # Feel free to modify resize, buildcrystal and zoom parametens
| |
| # set myParam(FRAMECOL) {0.00 0.00 0.50}
| |
| # you can add those parameters before line 38 (scripting::zoom) :
| |
| # scripting::rotate x 45
| |
| # scripting::rotate y 45
| |
| # scripting::rotate x 45
| |
| # xc_translparam set 13 6 2
| |
| # xc_translparam set 7 2 5
| |
| # etc, see http://www.xcrysden.org/doc/prog/plot_all_MO.sh.html
| |
| | |
| # EPS Printing
| |
| echo "The TCL script 'epsprinting.tcl' is now ready for use with XCrysDen... "
| |
| echo ""
| |
| echo "Please wait while XCrysDen generate your figures"
| |
| sleep 1
| |
| xcrysden -s epsprinting.tcl | |
| | |
| # Clean up and Exit
| |
| # mv *.pos pos/ # old fragment. The original one moves CONTCAR files
| |
| mv *.xsf xsf/
| |
| mv *.eps eps/
| |
| mv epsprinting.tcl xsf/
| |
| | |
| echo "Finished! Good luck
| |
| </nowiki>
| |
| | |
| ----
| |
To map several molecules at once, put together the CONTCAR files (CONT*). Then use this scrip with xcrysden.
xcrysden.tar.gz