# Na2SO42/DFT_Calculations/QE/
Summary description of directory structure for calculations using QE
##PseudoPotentials/
Contains the pseudo-potential files takeb from the SSSP pseudo-potential set.
##Cutoff/
Contains the results of the calculations used to determine the energy cutoffs
Each results directory contains a directory labelled with the energy cutoff (in Rydberg) used for the calculation stored.
- **50/** Results of experimental cell calculations 50 Rydberg
- **60/** Results of experimental cell calculations 60 Rydberg
- **70/** Results of experimental cell calculations 70 Rydberg
- **80/** Results of experimental cell calculations 80 Rydberg
##Phonons/
Contains the result directories of the cell optimisation and subsequent calculation of the phonon spectrum.
- **NoDispersion/** Results directories with no dispersion
- **Cell-optimisation/** Calculation of the optimised cell and phonons
- **Exptl-cell/** Phonon calculation using the experimental cell
- **GD2/** Results directories with GD2 dispersion correction
- **Cell-optimisation/** Calculation of the optimised cell and phonons
##Description of files in the results directories
In each results directory there are the following files;
### Input files for geometry optimisation
- Na2SO42.in
### Input files for phonon calculation
- Na2SO42.scf.in (single point scf at the optimised geometry)
- Na2SO42.ph.in (phonon calculation)
### Output files for phonon calculation
- Na2SO42.log (log of phonon calculation run)
- Na2SO42.dynG (dynamic matrix at the end of the run)