pos2xsf

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

voutcar2xsf

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

combine pos2xsf.sh / voutcar2xsf.sh with XCrySDen

check the directory "$HOME/.xcrysden/" is available or not; if not, run command: mkdir $HOME/.xcrysden/;
check the "custom-definitions" and "Xcrysden_defaults" files are available in the directory "$HOME/.xcrysden/" or not; if not, download the files of "custom-definitions" and "Xcrysden_defaults" from here and then put them into "$HOME/.xcrysden/";
put "voutcar2xsf.sh" and "pos2xsf.sh" into the "$HOME/bin" directory;

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
           }

To directly visualize the POSCAR-format-like file or OUTCAR-format-like file via XCrySDen, one can run the following command:
```
 xcrysden --vasp    POSCAR
```

      xcrysden --outcar   OUTCAR

HungJuTien/poscar2xsf

pos2xsf

voutcar2xsf

combine pos2xsf.sh / voutcar2xsf.sh with XCrySDen