Quantum Espresso Software Training

Install quantum espresso on windows using oracle VM virtual box and the quantum mobile image, or alternatively create an ubuntu desktop in virtual box and install quantum espresso there.

Study essential quantum espresso calculations with graphene as a case study. Learn input file structure, lattices, pseudopotentials, energy cutoff and kpoints, and perform SCF, vc-relax, DOS, bandstructure, and phonon calculations.

Define the crystal lattice with Bravais lattice and atomic basis, specifying primitive vectors and ibrav indices, illustrated by graphene and silicon examples.

Learn how the Kohn-Sham self-consistent field calculation builds the effective potential from nucleus, Hartree, and exchange-correlation terms, iterating until convergence to produce wavefunctions and electron density with conv_thr and mixing_beta.

Learn to select kpoints in the Quantum Espresso input using the Monkhorst and Pack scheme, with weights for K1, K2, and K3, and confirm convergence via total energy plots.

Use vc-relax to optimize lattice vectors and atomic coordinates through successive SCF steps, calculating forces and stress to reach energy and force convergence for the final unit cell.

Learn to perform post-processing with pp.x to calculate charge density and wavefunctions from pw.x outputs for graphene, generate gr_charge_cube in cube format, and visualize with xcrysden or vesta.

Compute and plot the density of states (DOS) to reveal electronic properties, using SCF and non-SCF steps, high density kpoints, and tetrahedra occupation.

Learn to perform projected band structure (fat band) calculations with quantum espresso, decomposing bands into s and p orbitals and reading orbital weights at each k-point.

Perform a four-step phonon calculation using Quantum Espresso: SCF, build dynamical matrices with PWGUI and ph.x, compute IFCs with q2r, then obtain and plot phonon dispersions with matdyn.x and plotband.x.

Explore silicon as a case study by executing eight main calculations—scf, vc-relax, relaxation, density of states calculation, charge density calculation, bandstructure and projected bandstructure calculation, and phonon calculation—using Quantum Espresso.

Explore self-consistent-field calculations for silicon's fcc lattice, optimize wavefunction and density cutoffs and k-point sampling, and perform vc-relax to refine lattice parameters and atomic positions.

Explore silicon’s electronic structure by performing charge density, density of states, and bandstructure calculations with pwgui, generating a 3d Gaussian cube charge-density file, dos data, and a bandpath plot.