How to calculate the Phonon Band Structure using the Phonopy code

Phonopy code is developped to calculate the phonon and thermal properties plus some other functionalities. To install the code click on the following…

How to install Phonopy Code to calculate Phonon and Thermal properties

Phonopy code is developped to calculate the phonon and thermal properties plus some other functionalities. To install the code we need to use th…

How to do lattice parameter optimization using ASE interface

The ASE (Atomic Simulation Environment)  interface s a set of tools and Python modules for setting up, manipulating, running, visualizing and an…

How to download and install the Atomic Simulation Environment ASE

ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.  To install ASE we…

Tutorial Quantum espresso: Volume optimization of cubic systems using script

Generating k-point mesh tool

style="color: black;"> 2020/9/28 Update: Support ibrav=1~14, celldm input   Based on PW/tools/kpoints.x. Brillouin zone 1 = cubic P…

Finding primitive cell tool

Based on spglib . Input structure can be supercell or any other kind of unit cell. Upload file( pw.x-input,cif,POSCAR ):  …