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.
Back to visualising Fermi surfaces.