# Na2SO42/DFT_Calculations/Crystal/
Summary description of directory structure for calculations using Crystal
##TZVP/
Contains the result directories for the TZVP basis set
###TZVP/NoDispersion
Contains the directories for the results with no dispersion
####TZVP/NoDispersion/Exptl-cell
Contains the directories for the results on the experimental unit-cell
- **Cell-optimisation/** Optimisation of the unit cell (atoms only)
- **Phonons/** Calculation of phonons at the optimised geometry
####TZVP/NoDispersion/Optimised-cell
Contains the directories for the results with optimised unit-cell
- **Cell-optimisation/** Optimisation of the unit cell
- **Phonons/** Calculation of phonons at the optimised geometry
###TZVP/GD2
Contains the directories for the results with the Grimme GD2 dispersion correction
####TZVP/GD2/S6-parameter-optimisation
The S6 parameter of the Grimme dispersion correction was varied to determine a value which gave the best volume or the best root mean deviation from experiment.
- **Default/** S6 = Default
- **030/** S6 = 0.30
- **050/** S6 = 0.50
- **075/** S6 = 0.75
- **0784/** S6 = 0.784
####TZVP/GD2/Exptl-cell-default-S6
Contains the directories for the results on the experimental unit-cell using the default S6 parameter
- **Cell-optimisation/** Optimisation of the unit cell (atoms only)
- **Phonons/** Calculation of phonons at the optimised geometry
####TZVP/GD2/Optimised-cell-default-S6
Contains the directories for the results with optimised unit-cell using the default S6 parameter
- **Cell-optimisation/** Optimisation of the unit cell
- **Phonons/** Calculation of phonons at the optimised geometry
####TZVP/GD2/Exptl-cell-optimised-S6
Contains the directories for the results on the experimental unit-cell using the optimised S6 parameter
- **Cell-optimisation/** Optimisation of the unit cell (atoms only)
- **Phonons/** Calculation of phonons at the optimised geometry
####TZVP/GD2/Optimised-cell-optimised-S6
Contains the directories for the results with optimised unit-cell using the optimised S6 parameter
- **Cell-optimisation/** Optimisation of the unit cell
- **Phonons/** Calculation of phonons at the optimised geometry
##DEF2/
Contains the result directories for the DEF2 basis set
###DEF2/NoDispersion
Contains the directories for the results with no dispersion
####DEF2/NoDispersion/Exptl-cell
Contains the directories for the results on the experimental unit-cell
- **Cell-optimisation/** Optimisation of the unit cell (atoms only)
- **Phonons/** Calculation of phonons at the optimised geometry
####DEF2/NoDispersion/Optimised-cell
Contains the directories for the results with optimised unit-cell
- **Cell-optimisation/** Optimisation of the unit cell
- **Phonons/** Calculation of phonons at the optimised geometry
###DEF2/GD2
Contains the directories for the results with the Grimme GD2 dispersion correction
####DEF2/GD2/S6-parameter-optimisation
The S6 parameter of the Grimme dispersion correction was varied to determine a value which gave the best volume or the best root mean deviation from experiment.
- **0.20/** S6 = 0.20
- **0.30/** S6 = 0.30
- **0.40/** S6 = 0.40
- **0.50/** S6 = 0.50
- **0.60/** S6 = 0.60
- **0.70/** S6 = 0.70
- **0.80/** S6 = 0.80
- **0.85/** S6 = 0.85
- **0.90/** S6 = 0.90
- **0.92/** S6 = 0.92
- **0.95/** S6 = 0.95
- **1.00/** S6 = 1.00
####DEF2/GD2/Exptl-cell-default-S6
Contains the directories for the results on the experimental unit-cell using the default S6 parameter
- **Cell-optimisation/** Optimisation of the unit cell (atoms only)
- **Phonons/** Calculation of phonons at the optimised geometry
####DEF2/GD2/Optimised-cell-default-S6
Contains the directories for the results with optimised unit-cell using the default S6 parameter
- **Cell-optimisation/** Optimisation of the unit cell
- **Phonons/** Calculation of phonons at the optimised geometry
####DEF2/GD2/Exptl-cell-optimised-S6
Contains the directories for the results on the experimental unit-cell using the optimised S6 parameter
- **Cell-optimisation/** Optimisation of the unit cell (atoms only)
- **Phonons/** Calculation of phonons at the optimised geometry
####DEF2/GD2/Optimised-cell-optimised-S6
Contains the directories for the results with optimised unit-cell using the optimised S6 parameter
- **Cell-optimisation/** Optimisation of the unit cell
- **Phonons/** Calculation of phonons at the optimised geometry
## Description of files in the results directories
In each results directory there are the following files;
### Input files for geometry optimisation
- Na2SO42.d12
- restart.d12 (only present in the case of a restarted optimisation)
### Output files for geometry optimisation
- Na2SO42.out
- Na2SO42.log
- restart.out (only present in the case of a restarted optimisation)
- restart.log (only present in the case of a restarted optimisation)
- SCFOUT.LOG
- OPTINFO.DAT
- FORCES.DAT
- HESSOPT.DAT
- optc### (last structure found in a cell and atom optimisation)
- opta### (last structure found in an atom only optimisation)
### Input files for phonon calculation
- phonon.d12
### Output files for phonon calculation
- phonon.out
- phonon.log
- TENS_IR.DAT
- SCFOUT.LOG
- MULLIKEN.DAT
- HESSFREQ.DAT
- FREQINFO.DAT
- BORN.DAT