This repo is forked from https://github.com/houzf/poscar2xsf
Requirment: bc and awk commands are available on the Linux or Mac OS.
pos2xsf.sh: a bash script file that can convert a POSCAR-format-like file to a XSF-format like file.
Usage:
chmod +x pos2xsf.sh
pos2xsf.sh POSCAR >POSCAR.xsf
Requirment: bc and awk commands are available on the Linux or Mac OS.
voutcar2xsf.sh: a bash script file that can extract the last structure configuration from the OUTCAR file.
Usage:
chmod +x voutcar2xsf.sh
voutcar2xsf.sh OUTCAR >OUTCAR.xsf
Requirment: bc and awk commands are available on the Linux or Mac OS.
voutcar2xsf.sh: a bash script file that can extract different structure configurations from the OUTCAR file.
Usage:
chmod +x voutcar2xsf_ani.sh
voutcar2xsf_ani.sh OUTCAR >OUTCAR_ani.xsf
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check the directory "$HOME/.xcrysden/" is available or not; if not, run command: mkdir $HOME/.xcrysden/;
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check the "custom-definitions" and "Xcrysden_defaults" files are available in the directory "$HOME/.xcrysden/" or not; if not, download the files of "custom-definitions" and "Xcrysden_defaults" from here and then put them into "$HOME/.xcrysden/";
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put "voutcar2xsf.sh" and "pos2xsf.sh" into the "$HOME/bin" directory;
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add the following example lines ("your_username" should be replaced by your actual username.) into the "custom-definitions" file, :
addOption --vasp /home/your_username/bin/pos2xsf.sh { load structure from vasp file format } addOption --outcar /home/your_username/bin/voutcar2xsf.sh { load structure from vasp file format }
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To directly visualize the POSCAR-format-like file or OUTCAR-format-like file via XCrySDen, one can run the following command:
xcrysden --vasp POSCAR
or
xcrysden --outcar OUTCAR