New in 6.2.1 version:
-
Spin-polarized SCAN meta-GGA; spin-unpolarized stress for meta-GGA
(Hsin-Yu Ho and Marcos Calegari Andrade) -
Interface with Grimme's DFT-D3, as repackaged by Bálint Aradi
(Miha Gunde and Layla Martins-Samos) -
Phonons for two-dimensional systems (Thibault Sohier et al.)
Problems fixed in 6.2.1 version:
-
PWscf in "driver" mode with i-Pi wasn't working with k-points and
wasn't honoring options for interpolation - fixed by Przemyslaw Juda
(r14037) -
Restart in phonon wasn't working with tetrahedra (r14029)
and for USPP/PAW at q != 0 (r14034-14036) -
QM-MM interface with LAMMPS was broken in v.6.2 (r14006-14008)
-
NASTY BUG IN META-GGA WITH LIBXC (tpss, tb09, scan): incorrect results -
fixed by Hsin-Yu Ho and Marcos Calegari Andrade (r14000, 14004-5, 14027) -
Electron-phonon with ibrav=0 not working due to a mismatch between
what is written and what is read in "fildyn" (r13999) -
Tetrahedra with "old" XML format working again (r13993)
-
Option "-in file" for fermi_proj.x and fermi_velocity.x was not working
in serial execution; fermisurfer_example/ was missing (r13986). Also:
Fermi velocity in vfermi.frmsf was 4*celldm(1) times bigger than in
fermisurfer (reported by Victor Chang, fixed by Mitsuaki Kawamura, r14033) -
Inconsistent "short name" for DFT was breaking Perdew-Wang pseudopotentials
(r13975) -
Yet another problem with last scf step in vc-relax, present since v.6.1:
if no atoms of a given kind were present, there was a division by zero
and a NaN in starting magnetization (reported by Malte Sachs) (r13971) -
FFT's for ARM libraries were broken (r13956,13959, courtesy Jason Wood)
Known problems in 6.2.1 version:
-
pw2bgw.x not working
-
QM-MM not yet working; COUPLE interface not aligned with new parallelism
-
New format for charge density no longer allows to perform a non-scf
calculation with k-points starting from a scf calculation at Gamma -
NEB with one k-point per pool requires "wf_collect=.false.", because
update_neb is not updated for the new format
Incompatible changes in 6.2.1 version:
-
__OPENMP with two underscores (set by configure) replaced by _OPENMP
with one underscore (automatically set by all OpenMP-aware compilers) -
"Old" xml input file deleted