Quantum ESREPSSO 6.5 is released. The released note and package can be found below:
- For non-local functionals of the vdW-DF and rVV10 families the kernel is now calculated on-the-fly rather than read from file.
- turbo_eels code of TDDFPT module now works with ultrasoft pseudopotentials and spin-orbit coupling together
- Stochastic-velocity rescaling as a new thermostat for constant-cell MD as implemented in dynamics_module
- The phonon code in the noncolinear case with the spin-polarization is disabled.
- Bug at ibtrav=91
- Bug in pp.x at plot_num=1, 11 (spin polarized), 17 (spin polarized)
- Time reversal symmetry in tetrahedron routine incorrectly detected after a restart in phonon
- vc-relax with cell_dofree=’z’ wasn’t working exactly as expected
- Bug in spin-polarized meta-GGA
- PPACF wasn’t working any longer in v.6.4 and 6.4.1 for nspin=2 and for hybrid functionals
- Input parameters (for restarting DFPT+U calculations) read_dns_bare and d2ns_type were missing in the PH input namelist, and moreover they were not broadcasted.
- ibrav=-13 crystal axis converted to a more standard orientation.