# Na2SO42/DFT_Calculations/VASP/
Summary description of the directory structure for calculations using VASP
Each phonon calculation starts with a unit cell optimisation. The results of this calculation are transfered to the FixedCell/ subdirectory where a more accurate atom only optimisation is performed. The results of this calculation are copied to the Dielectric/ or Elastic/ subdirectory where a phonon calculation is performed. A DFPT calculation is performed in the Dielectric/ directory and the phonons are calculated numerically in the Elastic/ directory.
##PseudoPotentials/
Contains a description of the pseudo-potentials used. The pseudo-potentials are distributed as part of the VASP package. The POTCAR files have not been included, they must be regenerated using the VASP distribution you are licenced to use.
- PAW_PBE Na_pv 19Sep2006
- PAW_PBE S 06Sep2000
- PAW_PBE O 08Apr2002
##Cutoff/
Contains the results of the calculations used to determine the energy cutoffs
Each results directory contains a directory labelled with the energy cutoff used for the calculation stored.
- **500/** Results of experimental cell optimisation 500 eV cutoff
- **500/Dielectric** Results of experimental cell phonon calc. 500 eV cutoff
- **550/** Results of experimental cell optimisation 550 eV cutoff
- **550/Dielectric** Results of experimental cell phonon calc. 550 eV cutoff
- **600/** Results of experimental cell optimisation 600 eV cutoff
- **600/Dielectric** Results of experimental cell phonon calc. 600 eV cutoff
- **650/** Results of experimental cell optimisation 650 eV cutoff
- **650/Dielectric** Results of experimental cell phonon calc. 650 eV cutoff
- **700/** Results of experimental cell optimisation 700 eV cutoff
- **700/Dielectric** Results of experimental cell phonon calc. 700 eV cutoff
- **900/** Results of experimental cell optimisation 900 eV cutoff
- **900/Dielectric** Results of experimental cell phonon calc. 900 eV cutoff
##KPointOptimisation/
Contains the result directories of the cell optimisation and subsequent calculation of the phonon spectrum used in determining the optimum kpoint density.
- **765/** Results of cell optimisation using a 7,6,5 Monkhurst-Pack gid
- **765/FixedCell** Results of atom optimisation using a 7,6,5 Monkhurst-Pack gid
- **765/FixedCell/Dielectric** Results of phonon calculation using a 7,6,5 Monkhurst-Pack gid
- **867/** Results of cell optimisation using a 8,6,7 Monkhurst-Pack gid
- **867/FixedCell** Results of atom optimisation using a 8,6,7 Monkhurst-Pack gid
- **867/FixedCell/Dielectric** Results of phonon calculation using a 8,6,7 Monkhurst-Pack gid
- **986/** Results of cell optimisation using a 9,8,7 Monkhurst-Pack gid
- **986/FixedCell** Results of atom optimisation using a 9,8,7 Monkhurst-Pack gid
- **986/FixedCell/Dielectric** Results of phonon calculation using a 9,8,7 Monkhurst-Pack gid
###Phonons
Contains all the phonon calculations, including the cell optimisation, the atom only optimisation at the optimised cell and the final phonon calculation.
The top directory contains the unit-cell optimisation. The FixedCell/ directory contains the results of optimising the atomic positions only. The Dielectric/ and Elastic/ subdirectories of FixedCell/ contain the phonon calculation.
###Phonons/NoDispersion/
Contains the directories for the phonon calculations with no dispersion correction.
###Phonons/dDsC/
Contains the directories for the phonon calculations with the DDsC dispersion correction.
###Phonons/GD2/
Contains the directories for the phonon calculations with the Grimme GD2 dispersion correction.
###Phonons/GD3/
Contains the directories for the phonon calculations with the Grimme GD3 dispersion correction.
###Phonons/GD3-BJ/
Contains the directories for the phonon calculations with Grimme GD3 dispersion correction incorporating the Beck-Johnson damping.
###Phonons/MDB/
Contains the directories for the phonon calculations with the MBD dispersion correction (cell optimisation only).
###Phonons/TS/
Contains the directories for the phonon calculations with Tkatchenko-Scheffler dispersion correction.
###Phonons/TSA/
Contains the directories for the phonon calculations with Tkatchenko-Scheffler dispersion correction with iterative Hirshfeld partitioning.
###Phonons/TSS/
Contains the directories for the phonon calculations with Tkatchenko-Scheffler dispersion correction with self consistent screening.
##Description of files in the results directories
In each results directory there are the following files;
### Input files for geometry optimisation and phonon calculation
- INCAR
- POSCAR
- KPOINTS
The POTCAR file is not supplied here they must be regenerated using the PAW pseudo-potentials given above.
- PAW_PBE Na_pv 19Sep2006
- PAW_PBE S 06Sep2000
- PAW_PBE O 08Apr2002
### Output files for geometry optimisation and phonon calculation
There are many output files and they vary according to the type of calculation. The most important ones are;
- OUTCAR
- CONTCAR
- vasprun.xml