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add2ion-siesta

Program to add the self-energy potential to .ion siesta files, used in DFT-1/2 calculations.

add2potcar-matusalem

Program to add to the POTCAR the self-energy potential, 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

fatbands-siesta

PROGRAM TO GENERATE FAT BAND STRUCTURES FROM SIESTA RESULTS (NON-SPIN)

genetic_algorithm

Example of genetic algorithm used to fit tight-binding model to DFT results, using Pyevolve package

homo-lumo

Program to calculate the direct and indirect gap from VASP results.

homo-lumo-siesta

Program to calculate the direct and indirect gap from SIESTA results.

introductory_c_couse

mean-square-displacement-cp2k

Program to compute mean square displacement from CP2K PDB trajetory file.

n2p2

n2p2 - A Neural Network Potential Package

opticsvasp

Program to plot optical properties from VASP results

siesta_to_deepmdkit

C code to extract raw files from SIESTA code to be used with DeepMD-kit

sumpdos

Program to sum and plot the projected density contributions for a ion from VASP results.

vasp-pdos

vasp_opt_axis

Fix lattice component(s) during relaxation in VASP

vbm-character

Collection of post-processing tools for VASP results.

velcorrelation-cp2k

Program to compute normalized velocity correlation function from CP2K output

velocity_correlation_cp2k

script to calculate velocity autocorrelation function (VAF) from CP2K MD velocities, using OVITO package.

xmgrace-bands-siesta

PROGRAM TO GENERATE GRACE BAND STRUCTURES FROM SIESTA RESULTS (NON-SPIN)

xmgrace-bands-vasp

Post processing tool to generate xmgrace file band structures from VASP calculation