Release Quantum Espresso 6.4 · QEF/q-e

New in version 6.4:

Experimental version of SCDM localization with k-points, activated like for
k=0 by specifying in &system namelist a value > 0 for "localization_thr".
It is now possible to limit the number of xml step elements printed out
for relaxation or molecular dynamics simulation, by setting the environment
variable MAX_XML_STEPS. Useful in case of very long trajectories to avoid
issues due to too large file size.
EPW works with ultrasoft pseudopotentials (F. Giustino, S. Poncé, R. Margine)
New code hp.x to compute Hubbard parameters using density-functional
perturbation theory (experimental stage) (I. Timrov, N. Marzari, and M. Cococcioni,
Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805)
The PHonon code works with the Hubbard U correction (experimental stage)
(A. Floris, S. de Gironcoli, E.K.U. Gross, and M. Cococcioni,
Phys. Rev. B 84, 161102(R) (2011);
A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. de Gironcoli,
and M. Cococcioni, in preparation)
XDM now works also for USPP and norm-conserving PP

index not correctly initialized in LSDA phonon with core corrections
GTH pseudopotentials in analytical form wrongly computed in some cases
projwfc.x not working with new xml format in noncolinear/spinorbit case
Starting with .EXIT file present ("dry run") crashed with new file format
Some space groups were missing
Random MPI crashes with DFT+U due to small discrepancies between values
of Hubbard occupancies on different processors
Variable-cell optimization wasn't working with Tkatchenko-Scheffler vdW
Atomic occupancies for DFT+U were not correctly written by CP after
switch to new format, due to a mismatch in their definition
Phonons with option "nosym" wasn't working
Option "noinv" wasn't read from new xml file

Variable-cell optimization with hybrid functionals wasn't working due
to missing re-initialization (it also crashed during the final scf step)

Printout of wall time was sometimes incorrect (courtesy Daniel Pinkal)
'make install' and 'make -jN' cases fixed (maybe)
The restart option in turboEELS (turbo_eels.x) with ultrasoft
pseudopotentials was not working.
bad format in upf%comment when writing the PP_INFO section of UPF v2 PPs

Charge density in the LSDA case is stored as (up+down, up-down) and no longer
as (up,down). Output data format is unchanged to (up+down, up-down)
Non-symmorphic operations are always allowed and the FFT grid is made
commensurate. Meaning and usage of input variable "use_all_frac" changed.
Old format (-D__OLDXML) deleted. Everything should work as before but some
exotic options might have problems. The following utilities no longer work:
- cppp.x (was reading old format only)
- importexport.x (superseded by hdf5 for portable binaries)
- bgw2pw.x (was writing old format only)
Several routines moved from PHonon/PH to LR_Modules
Module "wavefunctions_module" renamed "wavefunctions"
TDDFPT: the variables ecutfock, tqr, and real_space are no longer input
variables of turbo_lanczos.x and turbo_davidson.x. Instead, they are read
from the XML file produced by pw.x. The variable real_space_debug was removed.