Fermi Surfaces with VASP

Here we consider just the Fermi surface of copper.

Running Vasp to produce a detailed non self-consistent band structure is a two-stage process.

Stage 1

`POSCAR`

copper
   1.0000000000000000
   -1.766923     0.000000     1.766923
    0.000000     1.766923     1.766923
   -1.766923     1.766923     0.000000
   Cu
  1
Direct
 0.000000   0.000000   0.000000

`KPOINTS`

Automatic mesh
0              ! automatic generation
Gamma          ! Gamma centered
9 9 9          ! grid
0. 0. 0.       ! shift

`INCAR`

encut = 400

`POTCAR`

Some suitable Cu potential.

Then run VASP as normal.

Stage 2

Here the second stage is run in a subdirectory of the first.

Initial preparation

  $ mkdir bands
  $ cd bands
  $ ln -s ../CHGCAR
  $ ln -s ../POSCAR
  $ ln -s ../POTCAR

and substantial changes to KPOINTS and INCAR as below:

`KPOINTS`

Automatic mesh
0              ! automatic generation
Gamma          ! Gamma centered
45 45 45       ! grid
0. 0. 0.       ! shift

`INCAR`

  encut = 400
  icharg = 11
  ismear = 0

and VASP run again from this directory. (Setting icharg to 11 instructs VASP to perform a band-structure calculation, reading in a fixed pre-computed charge density.)

Then c2x can be run as

  $ c2x --bxsf EIGENVAL copper.bxsf

It will also need to read POSCAR and DOSCAR.

Cu Fermi surface

Back to visualising Fermi surfaces.