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We provide two possible interfaces to transform IFC from TDEP to QE format, which can be used in EPW.
A new, simplified, version of the interface. Details for that interface are provided in the Data/TDEP2QE.pdf file
The first version of the interface, used for this work and available with an example in Data/tdep2qe.tar
For the rest of the data, the Data folders are arranged as follow: Data/ ├── 1-pbe/ │ ├── band/ # nscf calculations │ ├── epw/ │ │ ├── wannier # wannierization │ │ ├── bandplot # files for plotting wannierized electroni │ │ ├── carrier # files of carrier transport calculations │ ├── ph/ # phonon calculations │ ├── scf/ # files of scf calculations │ └── vc_relax/ # files of cell optimization ├── 2-pbe_soc/ │ ├── band/ # nscf calculations │ ├── epw/ │ │ ├── wannier # wannierization │ │ ├── bandplot # files for plotting wannierized electroni │ │ ├── carrier # files of carrier transport calculations │ │ └── elphline # epw el-ph coupling calculations │ ├── scf/ # files of scf calculations │ └── vc_relax/ # files of cell optimization ├── 3-hse/ │ ├── epw/ │ │ ├── wannier/ # hse calculations and wannierization │ │ ├── bandplot/ # files for plotting wannierized electronic and phonon bands │ │ └── carrier/ # files of carrier transport calculations │ └── tdep_epw/ | ├── 300K/ # ifc.q2r.xml are interatomic force constants obtained from tdep caluclatoins at 300K | ├── 350K/ # ifc.q2r.xml are interatomic force constants obtained from tdep caluclatoins at 350K | ├── 400K/ # ifc.q2r.xml are interatomic force constants obtained from tdep caluclatoins at 400K | ├── 450K/ # ifc.q2r.xml are interatomic force constants obtained from tdep caluclatoins at 450K | └── 500K/ # ifc.q2r.xml are interatomic force constants obtained from tdep caluclatoins at 500K └── 4-dfpt_elphline/ │ ├── 1/ #DFPT el-ph coupling calculations input, and results for el-ph coupling strength along q-point Gamma to X. Data$i corresponds to phonon band i │ ├── 2/ #DFPT el-ph coupling calculations input, and results for el-ph coupling strength along q-point X to M. Data$i corresponds to phonon band i │ ├── 3/ #DFPT el-ph coupling calculations input, and results for el-ph coupling strength along q-point M to Gamma. Data$i corresponds to phonon band i │ ├── 4/ #DFPT el-ph coupling calculations input, and results for el-ph coupling strength along q-point Gamma to R. Data$i corresponds to phonon band i │ └── 5/ #DFPT el-ph coupling calculations input, and results for el-ph coupling strength along q-point R to X. Data$i corresponds to phonon band i