This is a customized version of Quantum-Espresso. It includes few changes and features that are either experimental or in conflict with the official QE code. I try to keep the code base as much as possible aligned to and compatible with the official release.
No warrany, use at your own risk!
- March 2017: Support for restarting and computing band structure with metaGGAs (e.g. TB09, TPSS)
- support for Rydberg pseudopotentials, having larger radial mesh and large cutoff
- always force positive charge density
conv_thr_initis enforced also from the 2nd SCF iteration on- complete list of atoms in
hubbard_landtabd - Ewald parameter computed consistently in all routines
- possibility to control what to mix: density, magnetization, Hubbard occupations, PAW projectors
- possibility to apply an external potential, read from file
- computation of Z2 invariants according to PRB 83, 235401 (2011), working only with NCPPs
- possibility to generate old UPFv1 pseudopotentials
- shift energy of individual angular momentum channels
- in AE calculations, output the spin density on the nucleus
- output the l-dependent pseudo-potentials
- plot the kinetic energy density
$\tau$ (plot_num = 21)
- multi-orbital Hubbard U (will break input format)
- generalize Z2 to ultrasoft and PAWs
- implement projectability according to PRB 88, 165127 (2013)