Bands with VASP

The c2x logo is the π bond in ethene. Here we reproduce it using VASP. (c2x version 2.30 or later is required for this example.)

POSCAR

comment
   1.0000000000000000
    8.000000     0.000000     0.000000
    0.000000     8.000000     0.000000
    0.000000     0.000000     7.000000
   C   H
  2  4
Direct
 0.587320   0.500000   0.500
 0.412680   0.500000   0.500
 0.658860   0.615490   0.500
 0.341140   0.384510   0.500
 0.341140   0.615490   0.500
 0.658860   0.384510   0.500

KPOINTS

comment
0
M
1 1 1
0.25 0.25 0.25

INCAR

ENCUT = 500
ISMEAR = 0
ISYM = 0

And suitable pseudopotentials should be obtained from one's VASP distribution.

Then VASP can be run, and this example becomes the same as the corresponding Castep example, save that ethene.check should be replaced by WAVECAR. As WAVECAR does not contain atomic positions, c2x will also search for a CHG, CHGCAR, CONTCAR and POSCAR file, in that order, in an attempt to find the atomic positions.