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# Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation #
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# S. Poncé, G. Antonius, Y. Gillet, P. Boulanger, J. Laflamme Janssen, A. Marini, M. Côté, and X. Gonze
The data provided is as follow:
1) Report.pdf
This is a personal report from 2012 on consistency checks for Diamond ZPR.
2) Scripts
Contains useful python scripts to compute the ZPR (Fan, DW_RIA and DW_NRIA) using finite differences.
* create_input_L.py - Script used to generate Cartesian coordinate for Abinit for q = L = (1/3 0.0 0.0) but can be adapted for other q.
* deriveL.py - Script to compute the contribution of the q=L point to the Gamma eigenenergies using finite difference. It uses the cut3d executable from Abinit.
This script is used to compute the DW_NRIA term.
* finitediff.py - Script to compute by finite difference the Fan and DW_RIA term at k=gamma and q=L point.
* DW_NRIA_primitive_cell_createinput.py - Script to create an Abinit input to compute the DW_NRIA term in a primitive cell.
* DW_NRIA_primitive_cell_postprocessing.py - Script to post-process the result of DW_NRIA_primitive_cell_createinput.py and compute the ZPR contribution.
* DW_NRIA_super_cell_createinput.py - Same as above but for supercell (i.e. other q-points)
* DW_NRIA_super_cell_postprocessing.py - Same as above but for supercell (i.e. other q-points)
* phon_vect.py - Extract phonon eigenvectors from dynamical matrix.
* Finite_diff - Folder containing all the scripts to compute the ZPR with the different terms for the HOMO, LUMO at the Gamma and L points.
3) Abinit
Contains Abinit input files
* AHC_L.in - Abinit input file to compute the AHC ZPR at the q=L point in diamond.
* gkk.in - Abinit input to compute the gkk
* changeocc.in - Abinit input to compute ZPR by change of occupation.
* 6c.pspnc - Carbon psp.