Quantum Espresso 5.2.1

New in 5.2.1 version:

  • svdW-DF, a proper spin version of vdW-DF (PRL 115, 136402 (2015); courtesy of Timo Thonhauser)
  • XSpectra: various improvements, extension to L_23 edges
  • ESM: various improvements, constant-bias (PRL 109, 266101 (2012)) calculations for both pw.x and neb.x (courtesy of Minoru Otani)

Incompatible changes in 5.2.1 version:

  • "pot" parallelization level, no longer used, removed
  • Obsolete calls to SCSL and SUNPERF library FFTs removed

Fixed in 5.2.1 version:

  • PW: incorrect calculation of maximum number of plane waves could lead to error exit with hybrid functionals and ultrasoft pseudopotentials
  • PW: cell_dofree = '2Dshape' wasn't working as expected
  • PW: a few do loops included more FFT planes than physical ones in real space, leading to inaccuracies in real-space augmentation charge and xdm, only if the number of processors nproc_bgrp was not a divisor of nr3
  • XSpectra: v.5.1.2 and 5.2.0 contained a bug in parallelization that could lead to incorrect results
  • TDDFPT: mismatch between actual and expected format of save file
  • Various fixes for compilation on NAG compiler