Pinned Repositories
ADD2ION-siesta
Program to add the self-energy potential to .ion siesta files, used in DFT-1/2 calculations.
CP2K-PDB2XDATCAR
A C program to convert CP2K PDB trajectory file to VASP XDATCAR format
cp2k-stress-tensor
Program to extract stress tensor components from CP2K output.
cp2k_to_deepmdkit
HOMO-LUMO
Program to calculate the direct and indirect gap from VASP results.
mean-square-displacement-cp2k
Program to compute mean square displacement from CP2K PDB trajetory file.
opticsVASP
Program to plot optical properties from VASP results
vasp-pdos
velocity_correlation_cp2k
script to calculate velocity autocorrelation function (VAF) from CP2K MD velocities, using OVITO package.
xmgrace-bands-vasp
Post processing tool to generate xmgrace file band structures from VASP calculation
fmatusalem's Repositories
fmatusalem/CP2K-PDB2XDATCAR
A C program to convert CP2K PDB trajectory file to VASP XDATCAR format
fmatusalem/opticsVASP
Program to plot optical properties from VASP results
fmatusalem/HOMO-LUMO
Program to calculate the direct and indirect gap from VASP results.
fmatusalem/xmgrace-bands-vasp
Post processing tool to generate xmgrace file band structures from VASP calculation
fmatusalem/ADD2ION-siesta
Program to add the self-energy potential to .ion siesta files, used in DFT-1/2 calculations.
fmatusalem/cp2k-stress-tensor
Program to extract stress tensor components from CP2K output.
fmatusalem/cp2k_to_deepmdkit
fmatusalem/mean-square-displacement-cp2k
Program to compute mean square displacement from CP2K PDB trajetory file.
fmatusalem/vasp-pdos
fmatusalem/velocity_correlation_cp2k
script to calculate velocity autocorrelation function (VAF) from CP2K MD velocities, using OVITO package.
fmatusalem/ADD2POTCAR-matusalem
Program to add to the POTCAR the self-energy potential, used in DFT-1/2 calculations.
fmatusalem/FATBANDS-SIESTA
PROGRAM TO GENERATE FAT BAND STRUCTURES FROM SIESTA RESULTS (NON-SPIN)
fmatusalem/genetic_algorithm
Example of genetic algorithm used to fit tight-binding model to DFT results, using Pyevolve package
fmatusalem/HOMO-LUMO-siesta
Program to calculate the direct and indirect gap from SIESTA results.
fmatusalem/introductory_C_couse
fmatusalem/n2p2
n2p2 - A Neural Network Potential Package
fmatusalem/siesta_to_deepmdkit
C code to extract raw files from SIESTA code to be used with DeepMD-kit
fmatusalem/sumpdos
Program to sum and plot the projected density contributions for a ion from VASP results.
fmatusalem/VASP_OPT_AXIS
Fix lattice component(s) during relaxation in VASP
fmatusalem/VBM-character
Collection of post-processing tools for VASP results.
fmatusalem/velcorrelation-cp2k
Program to compute normalized velocity correlation function from CP2K output
fmatusalem/XMGRACE-BANDS-SIESTA
PROGRAM TO GENERATE GRACE BAND STRUCTURES FROM SIESTA RESULTS (NON-SPIN)