Running a DFT calculation in

VASP
By
Syed Ali Ahsan Rizvi

Supervised By:
Dr. Muhammad Sohail
Contents
Introduction

INPUTS

Our Example system

OUTPUTS

Most common mistakes

 Density Funtional
Theory theorems
• Hohenberg-Kohn
– Energy of the system is a unique
functional of the charge density
– The correct ground state charge density
minimizes the energy functional and the
resulting energy is the ground state energy.

• Exchange-Correlation functional:unknown
– Approximations: LDA, GGA (PW91, PBE)

• Kohn-Sham scheme
– Map interacting system to non-interacting
system
 What is
VASP?
• One of the software packages that uses DFT to
solve the quantum problem for materials
– Uses periodic boundary conditions
– Uses pseudopotential method
with a plane waves basis set
– Can model systems with
maximum no. of atoms in the
range of 100-200
– Commercial software package
~$5000
– Manual
http://cms.mpi.univie.ac.at/vas
p/vasp/PREC_tag.html

• Other DFT packages – (public

• What VASP can do ?
• Jacob’s ladder of DFT theory:
• L(S)DA
• GGA: PW91, PBE
• Meta-GGA
• Hybrid functional: HSE06
• LDA+U for strong correlated system
• Band structures, DOS, partial DOS.
• Charge and spin densities.
• Transition state calculation,
reaction rates.
• Many more …
Inputs
Input Output
• INCAR • CHG
• KPOINTS • CHGCAR
• POTCAR • CONTCAR
• POSCAR • DOSCAR
• EIGENVAL
• OSZICAR
• OUTCAR
• WAVECAR
• XDATCAR
 VASP input
• INCAR files
– User specified parameters that define the
calculation
• Global break condition, Energy cutoff, Smearing,
Ionic and geometric relaxation parameters

• POSCAR
– Specifies the periodic simulation cell
– Information regarding geometry of the
system

• POTCAR
– Pseudopotential (PP) file
– Information on PP and XC functional
• KPOINTS
 INCAR
• System = O2 # Title ( not required )

• ISTART=0 # Starting wave function

• ICHARG=2 # Starting charge density
• NEDOS=4000 # No. of DOS Points
• ISPIN = 2 # spin polarized calculation

• prec=normal # cut-off
• EDIFF = 1.0E-4 # electronic
convergence criteria
• EDIFFG=-0.025 # ionic convergence criteria
• LREAL= .TRUE. #real space projection
• ISMEAR = 0 # partial occupation
• SIGMA = 0.1 # smearing width
• NSW = 200 # number of ionic
step
• ISIF = 2 # relaxation option
 KPOINTS
 For isolated molecule: only gamma k point is needed
Molecule #Title ( not required )
0 # Automatic generated
Gamma # Gamma centererd BZ
1 1 1 # mesh size along each direction
0.0 0.0 0.0 # shift of kpoints mesh
 For periodic system:

Periodic system #Title ( not required )

0 # Automatic generated
Monkhorst-pack # M pack scheme
12 12 12 # mesh size along each direction
0.0 0.0 0.0 # shift of kpoints mesh

 Please refer to VASP manual for a complete review of setting

up KPOINTS.
 Always do KPOINTS test before serious simulation.
 For hexagonal unit cell, gamma center grid is more efficient
 Longer lattice vector required less k point sampling
 Well-converged
• Choose XC functional
calculation
– Accuracy: LDA < GGA < Hybrid

• k-points in Brillouin
zone
– Do k-point convergence
• Accuracy increases
with no. of k-points
– For metals
• Choose a smearing
technique
– Tetrahedron method – good for very
accurate total energy calculations.
– Gaussian, Methfessel-Paxton etc. – good
for ionic and geometric relaxations

• Energy cutoff
– Controls completeness of planewave
basis set

• Pseudopotentials
– Replaces nucleus and core
 Our Example
• Al system
• 4 atoms, fcc structure
– Translational lattice
vectors
• a1 = (4.0; 0.0; 0.0)
• a2 = (0.0; 4.0; 0.0)
• a3 = (0.0; 0.0; 4.0)
– Basis vectors
• 0.0; 0.0; 0.0
• 0.5; 0.0; 0.5
• 0.5; 0.5; 0.0
• 0.0; 0.5; 0.5
 POSCAR
Al system Title
1.0 scaling constant
4.0 0.0 0.0 lattice vector a1
0.0 4.0 0.0 lattice vector a2
0.0 0.0 4.0 lattice vector a3
Al Type of atoms
4 Number of atom per unit cell
Cartesian Cartesian coordinate
0.0 0.0 0.0 1st atom
0.5 0.0 0.5 2nd atom
0.5 0.5 0.0 3rd atom
0.0 0.5 0.5 4th atom
 POTCAR file with LDA
XC

• For all elements VASP provides PP files in different flavors

– US-PP, PAW-LDA, PAW-GGA, PAW-PBE
• If multiple species of atoms are in the system
– Concatenate the same type of POTCAR files to make a single
POTCAR file
• E.g. cat POTCAR_Al POTCAR_Mg >> POTCAR
– The order of the POTCAR types should correspond to the
 INCAR
• Minimal file – ENCUT : Controls theno.
ofplane waves in the
basis set
setup • Default:
ENCUT=Largest ENMAX
of POTCARfile
– Best if convergence test
could be done
• For geometric
relaxations (changing
– PREC : Controls the cellsize) set
overall precisionofthe ENCUT=1.3*ENMAXlargest
calculation – LREAL: use of
• Default: Normal – reciprocal/real space
Standard calculation • Default: .False. –
– are sufficiently accurate with uses in reciprocal
errors less than 1 meV/atom space
• Low – quick and dirty • AUTO – recommendedfor
calculations systems more than
• Accurate – High 20 atoms. – uses real
accuracy calculations space
– ISMEAR
 KPOINTS
• For Al bulk file For Al single
system atom

• k- point grid should be inversely propotional to the

ratio of lattice vectors (else it will give rise to
errors)
– E.g. If the lattice vectors are a1=3 a2=9 a3=21 then
 Comments on k-points and
smearing
• Smearing
– Guidelines for ISMEAR
• For semiconductors or insulators always use
tetrahedron method (ISMEAR=-5) or if cell is too large
use Gaussian smearing (ISMEAR=0)
• For relaxations in metals always use ISMEAR=1
– Never use ISMEAR > 0 for insulators and semiconductors.
• For very accurate total energy calculations (no
relaxations in metals) use the tetrahedron method
(ISMEAR=-5).

– recommended to use even meshes (e.g. 8 × 8

• k- point convergence
× 8 ) for up to
𝑛=8
• After that odd meshes are more efficient (e.g. 11 ×
11 × 11)

– http://cms.mpi.univie.ac.at/vasp/vasp/Automatic_k_mesh_genera
Standard output of a VASP run

• ncg – no. of evaluations of

the
Hamiltonian acting
• N – iteration • on
• count E – Total • WF
• energy rms – approximate error in
WF rms(c) –
 OUTPUT
• CONTCAR files
– Contains position of the system after the
calculation has completed
• OSZICAR
– Contains data of electronic steps and ionic
steps
• OUTCAR
– Complete output of run including input file
data.
• CHGCAR
– Charge density of system after run
 Bulk Relaxations:
Setup • ISIF tag
– determines which degrees of
freedom (ions, cell volume, cell
shape) are allowed to change.
– To only optimize ionic positions
with in the cell do ISIF=2
– To perform cell volume and cell
shape optimization do ISIF=2

• NSW tag: Specifies the maximum

no. of
ionic steps
• Since Al is metallic
– Default NSW = 0
– Use ISMEAR = 1
for relaxation • IBRION tag: determines how the
run ions are updated and moved.
– If away from minimum use IBRION
• ENCUT is increased =2
to 1.3*ENMAX to (Conjugate -gradient)
accommodate cell – If close to minimum use IBRION=1
(quasi- newton)
 Surface energy
•
calculations
First to very accurate bulk energy calculation
– Do k-point convergence to ~< 1meV
• if you want to calculate surface energies within ｱｰ meV you should
probably increase the k-mesh till your energy is converged to 1
meV を -VASP
– Do Volumetric and ionic optimizations to a high degree
(PREC=Accurate, EDIFF=1e-06)

• Next Setup surface calculation

– Start with a system that has at least 5 layers of atoms and
5 layers of vacuum.
• Good rule of thumb: make system big enough that surface to surface
distance is at least 10 Å – applies for any defect (vacancy,
interstitial, stacking fault)
– Do k-point convergence test
• Since in one direction there is a vacuum and it is longer than other
translational lattice vectors set revelent k-point to 1
• For the other 2 directions start off with values used for bulk
calculation and do convergence

• Finally keeping the k-points and all other parameters

fixed change no. of bulk and vacuum layers
– Look for convergence of surface energy
– Remember to divide by 2 since periodic boundary conditions
give rise to 2 surfaces
 Most common
mistakes
• Considering energy difference from
calculations that has different energy-
cutoffs
– If ENCUT is not specified default is largest
ENMAX of POTCAR
– If adsorption energy is considered
• E.g. adsorption of O atom on Al (111), Al ENMAX =
240 eV while Co ENMAX = 400 eV
• Considering energy difference from
calculations with two different k-point
grids
• Please read
– http://cms.mpi.univie.ac.at/vasp/vasp/most_im
 Visulization
• VESTA tools
– http://jp-minerals.org/vesta/en/
– Windows, Mac and Linux
• VMD
– http://www.ks.uiuc.edu/Research/v
md/
– Windows, Mac and Linux
• OVITO
– www.ovito.org/
– Windows and Linux
• XCrysDen
– www.xcrysden.org/
– Mac and Linux
 Referen
ces
• Special thanks to My supervisor and co-supervisor
• DFT lectures by Dr. Muhammad Sohail
• MEK – VASP Tutorial by Dr. M Ejaz Khan
• VASP documentation
– http://cms.mpi.univie.ac.at/vasp/vasp/
• VASP workshop slides
– http://cms.mpi.univie.ac.at/vasp-
workshop/slides/documentation.htm
• VASP tutorial @ ugent
– http://users.ugent.be/~devpouck/dlstuff/VAPS_tutorial
11_01_2010.pdf