Other Functions

Read CONTCAR:

Store a particular CONTCAR file (that was calculated while using a 23vaspAS function) for use in a subsequent 23vaspAS calculation:

storecontcar $file_location $name

$file_location refers to the location of the CONTCAR file while $name refers to a name of your choice for this particular CONTCAR. readcontcar will "copy" this CONTCAR to $MAINDIR/contcars/$name.

When you want to use this CONTCAR file as an input (POSCAR) for your next calculation with a 23vaspAS function, use $name in place of $structure. You will also have to set KPOINTS_$name, ENERGY_$name, VOLUME_$name, etc. if you want to get meaningful outputs in output.txt.

If the CONTCAR file already contains modifications (like addvacancy, addsubstitution or addadsorbate) you do not need to add them in again while trying to calculate formation energies. However, you can certainly add aditional modifications to that CONTCAR.