Official Tag for the production version 6.5 of Quantum ESPRESSO

New in 6.5 branch:

  • For non-local functionals of the vdW-DF and rVV10 families the kernel is now calculated on-the-fly rather than read from file. Thus, the kernel files vdW_kernel_table and rVV10_kernel_table are no longer needed for calculations and the kernel generation programs generate_vdW_kernel_table.x and generate_rVV10_kernel_table.x have been removed. The on-the-fly vdW-DF kernel calculation does not take long, e.g. ~100 seconds on a single Intel Xeon 2.20GHz core and ~12 seconds on 8 cores (Intel 2018 compilers); the rVV10 kernel computes in seconds. Detailed information is available in the git log commit notes. This work was performed by T. Thonhauser and is supported by NSF Grant No. 1712425.
  • turbo_eels code of TDDFPT module now works with ultrasoft pseudopotentials and spin-orbit coupling together (Oleksandr Motornyi, Andrea Dal Corso, Nathalie Vast). lr_sm1_psi.f90 of LR_Modules is rewritten and simplified.
  • Stochastic-velocity rescaling as a new thermostat for constant-cell MD as implemented in dynamics_module (Leonid Kahle, Ngoc Linh Nguyen)

Known problems in 6.5 branch:

  • The phonon code in the noncolinear case with the "domag" option does not work properly: there is a problem with time reversal symmmetry. Such calculation is currently disabled until a fix is found.

Problems fixed in 6.5 branch :

  • at2celldm wasn't properly converting vectors into celldm parameters in the ibtrav=91 case (Tone)
  • PP: plot_num=1 wasn't working any longer as expected due to forgotten local potential term (noticed by Manoar Hossain, NISER)
  • DOS calculation wasn't honoring "bz_sum='smearing'" if the nscf calculation was performed with tetrahedra, contrary to what stated in the documentation (noticed by Mohammedreza Hosseini, Modares Univ.)
  • Time reversal symmetry in tetrahedron routine incorrectly detected after a restart in phonon (reported by T. Tadano)
  • pp.x with plot_num=11 in spin-polarized case was issuing a segmentation fault error (noticed by Mauricio Chagas da Silva)
  • pp.x with plot_num=17 in spin-polarized case was issuing a bogus error (noticed by Shoaib Muhammad, Sungkyunkwan U.)
  • vc-relax with cell_dofree='z' wasn't working exactly as expected (noticed by Daniel Marchand, fixed by Lorenzo Paulatto)
  • Incorrect link to wannier90 package (thanks to Nikolas Garofil)
  • Bug in spin-polarized meta-GGA (noticed by Shoaib Muhammad, Sungkyunkwan U.)
  • Unphysical fractional translations (tau/n with n/=2,3,4,6) were not explicitly discarded, thus leading in unfortunate cases to strange values for FFT factors and grids. Also: if "nosym" is true, inversion symmetry flag (invsym) and info on FFT factors (fft_fact) must also be reset (problem spotted by Thomas Brumme, Leipzig)
  • PPACF wasn't working any longer in v.6.4 and 6.4.1 for nspin=2 and for hybrid functionals (fixed by Yang Jiao, Chalmers)
  • option "write_unkg" of pw2wannier90.f90 wasn't working as expected
  • 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.
  • Option rescale-T and reduce-T now update the target temperature based on the previous target temperature, not based on instantaneous temperature as before.

Incompatible changes in 6.5 branch :

  • ibrav=-13 crystal axis converted to a more standard orientation. Atomic positions in crystal axis for the previous convention can be converted by applying the transformation (x,y,z) => (y,-x,z)
  • Initialization has been reorganized, so some initialization routines do not perform exactly the same operations as before - should have no consequences for codes calling "read_file" to start the calculation, but codes separately calling initialization routines may be affected
  • fractional translations "ftau" in FFT grid units no longer existing as global variables: replaced by "ft", in crystal axis, computed locally where needed (in real-space symmetrization only)