#Results for Sodium Peroxodisulfate
[DFT_Calculations](./DFT_Calculations/README.md "DFT Calculations") Top Directory for all DFT calculations
#DFT Calculations
Sub directories for each package that has been used in the calculations on Sodium peroxodisulfate
- [Abinit](./Abinit/README.md "Abinit Calculations") Abinit DFT calculations
#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
- [CASTEP](./CASTEP/README.md "CASTEP Calculations") CASTEP DFT calculations
#Na2SO42/DFT_Calculations/CASTEP/
Summary description of directory structure for calculations using CASTEP
##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.
The cutoff energy units are in electron volts.
##FineGridScale/
The fine_grid_scale parameter was optimised by determining the acoustic mode frequencies at the experimental unit cell dimensions.
- **fine3/** fine_grid_scale = 3
- **fine4/** fine_grid_scale = 4
- **fine5/** fine_grid_scale = 5
- **fine6/** fine_grid_scale = 6
##Phonons/
Contains the result directories of the cell optimisation and subsequent calculation of the phonon spectrum.
###Phonons/NoDispersion
Contains the directories for the results with no dispersion
- **Exptl-cell/** Results of a phonon calculation at the experimental unit cell dimensions
- **Optimised-cell/** Results of a phonon calculation at the optimised unit cell dimensions
###Phonons/GD3
Contains the directories for the G06 correction results
####Phonons/GD3/S6_parameter_optimisation
The S6 parameter of the Grimme dispersion correction (G06) was varied to determine a value which gave the best volume or the best root mean deviation from experiment.
- **S6030/** S6 = 0.30
- **S6040/** S6 = 0.40
- **S6050/** S6 = 0.50
- **S6060/** S6 = 0.60
- **S6075/** S6 = 0.75
- **S6090/** S6 = 0.90
- **S6100/** S6 = 0.10
- **S6110/** S6 = 0.11
- **S6120/** S6 = 0.12
- **S6122/** S6 = 0.122
- **S6124/** S6 = 0.124
- **S6140/** S6 = 0.14
- **S6200/** S6 = 0.20
- **S6300/** S6 = 0.30
- **Cifs/** Structures calculated using the different S6 values, written as cif files
###Phonons/TS
Contains directories with results using the TS dispersion correction
####Phonons/TS/SR_parameter_optimisation
The SR parameter of the TS dispersion correction (G06) was varied to determine a value which gave the best volume or the best root mean deviation from experiment.
- **Default/** SR = Default value
- **SR015/** SR = 0.15
- **SR025/** SR = 0.25
- **SR035/** SR = 0.35
- **SR045/** SR = 0.45
- **SR055/** SR = 0.55
- **SR065/** SR = 0.65
- **SR075/** SR = 0.75
- **SR085/** SR = 0.85
- **SR0905/** SR = 0.905
- **SR0910/** SR = 0.910
- **SR0916/** SR = 0.916
- **SR110/** SR = 0.110
####Phonons/TS/Default_Sr
Phonon calculation using the default TS parameters with the optimised cell
####Phonons/TS/Optimised_SR
Phonon calculation using the optimised SR parameter TS with the optimised cell
## Description of files in the results directories
In each results directory there are the following files;
### Pseudo-potential files
The pseudo-potential files were generated on the flying using the NCP17 directive
- O_NCP17_PBE_OTF.usp
- S_NCP17_PBE_OTF.usp
- Na_NCP17_PBE_OTF.usp
### Input files for geometry optimisation
- Na2SO42.cell
- Na2SO42.param
### Output files for geometry optimisation
- Na2SO42.castep
- Na2SO42.geom
- Na2SO42.log
### Input files for phonon calculation
- Na2SO42.cell
- Na2SO42.param
### Output files for phonon calculation
- Na2SO42_phonon.castep
- Na2SO42_phonon.geom
- Na2SO42_phonon.bands
- Na2SO42_phonon.bib
- Na2SO42_phonon.efield
- Na2SO42_phonon.phonon
- Na2SO42_phonon.log
- [Crystal](./Crystal/README.md "Crystal Calculations") Crystal DFT calculations
#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
- [QE](./QE/README.md "QE Calculations") QE DFT calculations
#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)
- [VASP](./VASP/README.md "VASP Calculations") VASP DFT calculations
#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
[PDGui](./PDGui/README.md "PDGui Calculations") Top Directory for all PDGui calculations
#PDGui Calculations
Sub directories for each package that has been used in the calculations on Sodium peroxodisulfate
Each directory contains a python script that can be run by PDGui in the following manner.
pdgui -script scriptname
- [Abinit](./Abinit/README.md "Abinit Calculations") Abinit DFT calculations
# Na2SO42/PDGui/Abinit/
Summary description of directory structure for PDGui scripts using Abinit
##FHI/
Contains the directories for the PDGui scripts that run the FHI pseudo-potentials results
- **NoDispersion/** Scripts directories with no dispersion
- **GD2/** Scripts directories with GD2 dispersion correction
##ONCVPSP/
Contains the directories for the PDGui scripts that run ONCVPSP pseudopotentials results
- **NoDispersion/** Scripts directories with no dispersion
- **GD2/** Results directories with GD2 dispersion correction
##Description of files in the scripts directories
In each results directory there are script files, where settings such as line widths (sigma values) have been adjusted to improve the fit with experiment;
- **atr_bruggeman_settings.py:** Script which fits the ATR spectrum using Bruggeman effective medium theory
- **atr_mg_settings.py:** Script which fits the ATR spectrum using Maxwell-Garnett effective medium theory
- **thz_setttings.py:** Scripts which fits the THz spectrum and includes air bubbles
- [CASTEP](./CASTEP/README.md "CASTEP Calculations") CASTEP DFT calculations
# Na2SO42/PDGui/CASTEP/
Summary description of directory structure for PDGui scripts using CASTEP
- **NoDispersion/** Scripts with no dispersion
- **GD3/** Scripts with GD3 dispersion correction
- **TS_default/** Scripts with TS dispersion correction
- **TS_optimised_SR/** Scripts with TS dispersion correction and SR parameter optimisation
##Description of files in the scripts directories
In each results directory there are script files, where settings such as line widths (sigma values) have been adjusted to improve the fit with experiment;
- **atr_bruggeman_settings.py:** Script which fits the ATR spectrum using Bruggeman effective medium theory
- **atr_mg_settings.py:** Script which fits the ATR spectrum using Maxwell-Garnett effective medium theory
- **thz_setttings.py:** Scripts which fits the THz spectrum and includes air bubbles
- [Crystal](./Crystal/README.md "Crystal Calculations") Crystal DFT calculations
# Na2SO42/PDGui/Crystal/
Summary description of directory structure for calculations using Crystal
##TZVP/
Contains the directories for the TZVP basis set
###TZVP/NoDispersion
Contains the PDGui scripts using results with no dispersion
###TZVP/GD2
Contains the PDGui scripts using results with the Grimme D2 dispersion correction
###TZVP/GD2_optimised_s6
Contains the PDGui scripts using results with the Grimme D2 dispersion correction and the optimised S6 parameter
##DEF2/
Contains the PDGui scripts using results with no dispersion
###DEF2/NoDispersion
Contains the directories for the results with no dispersion
###DEF2/GD2
Contains the PDGui scripts using results with the Grimme D2 dispersion correction
###TZVP/GD2_optimised_s6
Contains the PDGui scripts using results with the Grimme D2 dispersion correction and the optimised S6 parameter
## Scripts for PDGui
In each results directory there are script files, where settings such as line widths (sigma values) have been adjusted to improve the fit with experiment;
- **atr_bruggeman_settings.py:** Script which fits the ATR spectrum using Bruggeman effective medium theory
- **atr_mg_settings.py:** Script which fits the ATR spectrum using Maxwell-Garnett effective medium theory
- **thz_setttings.py:** Scripts which fits the THz spectrum and includes air bubbles
- [QE](./QE/README.md "QE Calculations") QE DFT calculations
# Na2SO42/PDGui/QE
Summary description of directory structure for PDGui scripts using QE
- **NoDispersion/** Scripts with no dispersion
- **GD2/** Scripts with GD2 dispersion correction
##Description of files in the scripts directories
In each results directory there are script files, where settings such as line widths (sigma values) have been adjusted to improve the fit with experiment;
- **atr_bruggeman_settings.py:** Script which fits the ATR spectrum using Bruggeman effective medium theory
- **atr_mg_settings.py:** Script which fits the ATR spectrum using Maxwell-Garnett effective medium theory
- **thz_setttings.py:** Scripts which fits the THz spectrum and includes air bubbles
- [VASP](./VASP/README.md "VASP Calculations") VASP DFT calculations
# Na2SO42/PDGui/VASP
Summary description of directory structure for PDGui scripts using VASP
- **NoDispersion/** Scripts with no dispersion
- **GD2/** Scripts with GD2 dispersion correction
- **GD3/** Scripts with GD3 dispersion correction
- **GD3-BJ/** Scripts with GD3 dispersion correction and Becke-Johnson damping
- **TS/** Scripts with TS dispersion correction
##Description of files in the scripts directories
In each results directory there are script files, where settings such as line widths (sigma values) have been adjusted to improve the fit with experiment;
- **atr_bruggeman_settings.py:** Script which fits the ATR spectrum using Bruggeman effective medium theory
- **atr_mg_settings.py:** Script which fits the ATR spectrum using Maxwell-Garnett effective medium theory
- **thz_setttings.py:** Script which fits the THz spectrum and includes air bubbles
- **ir_mg_bruggeman_settings.py:** Script which fits the transmission IR spectrum using Maxwell-Garnett and Bruggeman
[Experimental](./Experimental/README.md "Experimental results") Top Directory for all experimental results
#Experimental/
[Experimental_Data_for_Fitting](./E_Data_for_Fittingxperimental/README.md "Experimental data for fitting") Spreadsheets used by PDGui for fitting to
#Experimental_Data_for_Fitting/
The files stored here contain data used for fitting by PDGui. Each spreadsheet should have only two columns. The first is the frequency (in cm-1) and the second is the absorption.
- THz_Spectra_for_fitting.xlsx Room temperature THz data, PTFE support 10% mass fraction
- ATR_Spectra_for_fitting.xlsx Room temperature ATR spectrum
- IR_Spectra_267_for_fitting.xlsx Room temperature transmission IR for 2.67% mass fraction KBr support
[QtiPlot](./QtiPlot/README.md "qtiplot graphs") Top Directory for all qti files
#Graph directories storing qtiplot files
- AP_MG_Bruggeman_BJD3.qti: VASP/GD3-BJ calculations with AP/Maxwell-Garnett/Bruggeman effective medium methods
- AP_MG_Bruggeman_CrytalDEF2.qti: Crystal/PBE/DEF2 calculations with AP/Maxwell-Garnett/Bruggeman effective medium methods
- ATR_Spectra.qti: ATR Spectra for all calculations
- experimental.qti: Experimental results
- frequency-intensity-plots.qti/: Frequency - intensity plots for all methods
- Mie_Vasp_bjd3.qti: VASP/GD3-BJ calculations with Mie method
- mode_analysis_crystal_pbe_def2.qti: Mode analysis of the Crystal/PBE/DEF2 calculations
- IR-spectra-plots.qti: Maxwel-Garnett calculations of Infrared Spectra