pkufjh / poscar2xsf

Convert a POSCAR-format-like file to a XSF file (visualized by XCrySDen)

This repo is forked from https://github.com/houzf/poscar2xsf

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

voutcar2xsf_ani

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

combine pos2xsf.sh / voutcar2xsf.sh with XCrySDen

1. check the directory "$HOME/.xcrysden/" is available or not; if not, run command: mkdir $HOME/.xcrysden/;

2. 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/";

3. put "voutcar2xsf.sh" and "pos2xsf.sh" into the "$HOME/bin" directory;

4. 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
              }
   

5. 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