# Na2SO42/DFT_Calculations/Abinit/
Summary description of directory structure for calculations using abinit
##PseudoPotentials/
Contains the pseudo-potential file directories
- **FHI/** The FHI pseudo-potentials
- **ONCVPSP/** The ONCVPSP pseudo-potentials
##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.
###Cutoff/FHI
Cutoff calculations using the FHI pseudo-potential
- **Exptl-cell/** Results of experimental cell calculations (40,50,60,70,80 Hartree)
- **Optimised-cell/** Results optimised cell calculations (40,50,60,70,80 Hartree)
###Cutoff/ONCVPSP
Cutoff calculations using the ONCVPSP pseudo-potential
- **Exptl-cell/** Results of experimental cell calculations (40,50,60,70,80 Hartree)
- **Optimised-cell/** Results optimised cell calculations (40,50,60,70,80 Hartree)
##Phonons/
Contains the result directories of the cell optimisation and subsequent calculation of the phonon spectrum.
###Phonons/FHI/
Contains the directories for the FHI pseudo-potentials results
- **NoDispersion/** Results directories with no dispersion
- **Cell-optimisation/** Calculation of the optimised cell
- **Exptl-cell/** Phonon calculation using the experimental cell
- **Optimised-cell/** Phonon calculation using the optimised cell
- **GD2/** Results directories with GD2 dispersion correction
- **Exptl-cell/** Phonon calculation using the experimental cell
- **Optimised-cell/** Phonon calculation using the optimised cell
###Phonons/ONCVPSP/
Contains the results directories of the ONCVPSP pseudopotentials
- **NoDispersion/** Results directories with no dispersion
- **Cell-optimisation/** Calculation of the optimised cell
- **Exptl-cell/** Phonon calculation using the experimental cell
- **Optimised-cell/** Phonon calculation using the optimised cell
- **GD2/** Results directories with GD2 dispersion correction
- **Cell-optimisation/** Calculation of the optimised cell
- **Exptl-cell/** Phonon calculation using the experimental cell
- **Optimised-cell/** Phonon calculation using the optimised cell
##Description of files in the results directories
In each results directory there are the following files;
### Input files for geometry optimisation and phonon calculation
- Na2SO42.files
- Na2SO42.in
Na2SO42.files provides information as to the input file to use, the pseudo potentials and the output file.
Na2SO42.in file is the input file specified in Na2SO42.files.
### Output files for geometry optimisation and phonon calculation
- Na2SO42.out
- Na2SO42.log
Na2SO42.out is the output file
Na2SO42.log is the log file for the calculation