One of the most important things when we study a crystal or a surface, is to have a nice and relax geometry, that means that you have to find the geometry with lowest energy. To do that, eventhough you start from geometries that comes from experimental data, you have to perform a geometry relaxation.

Remember that we are studying periodic systems, so we have two very important concepts: the crystal unitcells and the possition of ions, both becomes in the crystal structure. We can make a distinction between the unitcell: "the smallest unit of volume that contains all of the structural and symmetry information to build-up the macroscopic structure of the lattice by translation", and the possition of the ions wich is, "the possition of atoms within the unitcell".

Figure 1. Titanium Dioxide Anatase phase. Left: Unitcell. Right: Ion Possition whithin the unitcell.

Types of relaxation in VASP

VASP allows you to make different types of relaxation:

The most usally used are:
ISIF=2: Relax Ion Possitions + Stress Tensor. Cell shape remains constant.
ISIF=3: Full Relaxation. Ion+Cellshape+Volume.
ISIF=0 ; NSW=0: Performs a single point calculation, no stress tensor calculation.

Figure 2. Anatase cell relaxation.

Full Relaxation

POSCAR construction

To perform a full geometry optimization first prepare the POSCAR file. In this example we are going to relax the anatase structure.
- Download the .cif structure from the net.
- Open the structure file with VESTA software.
- Analize the structure and export the structure into a POSCAR type file.
You should see something like below:


Anatase full geometry relaxation
   3.78500   0.00000  0.00000 
   0.00000   3.78500  0.00000 
   0.00000   0.00000  3.78500 
 Ti O     
  4  8    
     0.000000000         0.000000000         0.000000000
     0.500000000         0.500000000         0.500000000
     0.000000000         0.500000000         0.250000000
     0.500000000         0.000000000         0.750000000
     0.000000000         0.000000000         0.206599995
     0.500000000         0.500000000         0.706600010
     0.000000000         0.500000000         0.456600010
     0.500000000         0.000000000         0.956600010
     0.500000000         0.000000000         0.543399990
     0.000000000         0.500000000         0.043400005
     0.500000000         0.500000000         0.293399990
     0.000000000         0.000000000         0.793399990

INCAR preparation

The INCAR file, as told it before, is the file with the main directives. In this case we have to perform a full relaxation, that is to say ion possitions and cell relaxation. So the important flags are:
- ISTART= 0 New Job.
- ISIF = 3 Cell and ions relaxation.
- IBRION= 2 DFT Conjugate Gradient.
- NSW = 25 Maximum Optimization steps.
- EDIFF & EDIFFG Convergence Criteria.

Some remarks:
-ENCUT is the max kinetic energy cutoff of all atoms that appears on the POTCAR file. In this case oxygen atom has the greatest encut 400 eV.
-ICHARG=2 the initial charge distribution are the atomic charges.


# Full relaxation cell+ion Anatase volume

# General Setup
  System = Anatase    # Calculation Title
  PREC   = NORMAL     # Options: Normal, Medium, High, Low
  ENCUT  = 400        # Kinetic Energy Cutoff in eV
  ISTART = 0          # Job: 0-new  1-cont  2-samecut
  ICHARG = 2          # initial charge density: 1-file 2-atom 10-cons 11-DOS
  ISPIN  = 1          # Spin Polarize: 1-No 2-Yes

# Electronic Relaxation (SCF)
  NELM     = 60       # Max Number of Elec Self Cons Steps  
    NELMIN = 2        # Min Number of ESC steps
    NELMDL = 10       # Number of non-SC at the beginning  
  EDIFF    = 1.0E-05  # Stopping criteria for ESC
  LREAL    = .FALSE.   # Real space projection
  IALGO    = 48       # Electronic algorithm minimization
  VOSKOWN  = 1        # 1- uses VWN exact correlation
  ADDGRID  = .TRUE.   # Improve the grid accuracy

# Ionic Relaxation 
  EDIFFG   = -1.0E-04  # Stopping criteria for ionic self cons steps
  NSW      = 25       # Max Number of ISC steps: 0- Single Point
  IBRION   = 2        # Ionic Relaxation Method: 0-MD 1-qNewton-RaphsonElectronic 2-CG
  ISIF     = 3        # Stress and Relaxation: 2-Ion 3-cell+ion
  ADDGRID  = .TRUE.   # Improve the grid accuracy
  SIGMA    = 0.10     # Insulators/semiconductors=0.1  metals=0.05 
  ISMEAR   = 0        # Partial Occupancies for each Orbital
                      # -5 DOS, -2 from file, -1 Fermi Smear, 0 Gaussian Smear
# Parallelization


We have to combine the potential files of Ti and O. To do that copy the POTCAR files into your work directory with diferent name. Potential files are in the directory where you install VASP. Finally just concatenate both files into a new file called POTCAR. Remember conserve the order that we impose in the POSCAR.

[user@machine WRKDIR]$ cp ~/VASP/vasp5.x/Potential/PBE/Ti_sv/POTCAR POTCAR_Ti
[user@machine WRKDIR]$ cp ~/VASP/vasp5.x/Potential/PBE/O/POTCAR POTCAR_O
[user@machine WRKDIR]$ cat POTCAR_Ti POTCAR_O >> POTCAR


We are going to generate an automatic K-mesh with 216 K-points distributed in all directions.

Automatic Mesh # Generates Automatically the K-mesh
Monkhorst-pack # Automatic Distribution of the mesh
  6  6  6

Job administrator (only for torque or sge users)

If you have a queue administrator you have to set the queue file. FamaLab has torque as default job manager. Please paste the queue file .pbs or .sge into your work directory.

The file has as main directives the jobname, the number of cpu you are requesting, the time is going to take your calculation, and which of the vasp programs you will use.

#PBS -N name_identifier
#PBS -o vasp.out
#PBS -j oe
#PBS -e vasp.err
#PBS -l walltime=8760:00:00
#PBS -l nodes=1:ppn=8
#PBS -q batch

#Elegir la version de vasp:
VASP=vasp_complex     #Volume=vasp_complex, supercell=vasp_cd, molecules=vasp_gamma

The variables you can modify are marked in red:
- Name identifier is the label on the queue of the jobs, it cannot start with a number.
- The ppn variable is the number of cores (cpu's) you specify on the INCAR.
- vasp_complex: is used when the system has all symmetries. For volume structures. KPOINTS N N N
- vasp_cd: is for a systems which has only two periodic dimensions. For surfaces. KPOINTS N N 1.
- vasp_gamma: is fot system with non periodicity. For molecules. KPOINTS N 1 1

Now he have to run vasp and wait for the relaxation

You can download the build files here: