Using DFTB for OPVS on HPC

These instructions refer to how to install, run calculations and do Theodore analysis using DFTB+ with OPV parameters.

In order to run DFTB+ you need to install DFTB+ from the following Github page: https://github.com/vanderhe/dftbplus/tree/unlockCamLinrespCasida

NB: You cannot just use the Conda installation as this does not contain recent additions. In order to have installation the following module must be loaded

module load FlexiBLAS/3.2.0-GCC-11.3.0
module load FFTW.MPI/3.3.10-gompi-2022a


In order to run DFTB+ on a submission script the following statements must be included in the submission script

module load FlexiBLAS/3.2.0-GCC-11.3.0
module load FFTW.MPI/3.3.10-gompi-2022a


export PATH=$PATH:directory_dftb+_installed/install/bin


export CPATH=$CPATH:/directory_dftb+_installed/install/include


export LIBRARY_PATH=$LIBRARY_PATH:directory_dftb+_installed/install/lib64
export

LD_LIBRARY_PATH=$LD_LIBRARY_PATH:directory_dftb+_installed/install/lib64

Once you have loaded the relevant modules to run DFTB+ you will need to generate a dftb+ input file and download the opv skf file parameters from the Frost group Github page.

All of these can be found on the Frost Group Github page https://github.com/Frost-group/Y6_Ru_Upconversion.git in the DFTB+_OPV_Key_scripts.

The folder contains three subfolders DFTB+_files, Theodore_analysis and Submission_scripts.

DFTB+_files folder contains the opv-parameter skf and spin-constant files in the zip file: [opv-1-0.zip].

In order to run a DFTB+ calculation you need two files alongside skf files: geometry file (xyz file in our scripts) and dftb_in.hsd. Examples of the input file for OPV B3LYP, CAMB3LYP and LC-BNL data can be found in the zip file: [Example_scripts.zip].

An example of a python script used to automate submission of lots of DFTB+ jobs can be found in the folder: [Submission_scripts]

Theodore_analysis folder contains an example input Theodore script [den_ana_D1_CAMB3LYP_Singlet.in] alongside a zip file containing wfc files needed for the different calculations [wfc_files_theodore.zip]

Again an example of a python script used to automate lots of Theodore calculations on DFTB+ jobs can be found under the folder: [Submission_scripts]