GitLab's annual major release is around the corner. Along with a lot of new and exciting features, there will be a few breaking changes. Learn more here.

Quantum espresso version 6.4

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

Problems fixed in version 6.4:

  • 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

Incompatible changes in version 6.4 version:

  • 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.

Known problems in version 6.4:

  • Frequent "dexx is negative" errors with hybrid functionals