Quantum Espresso v5.4

New in 5.4 version:

  • Calculation of the Magnetic anisotropy energy is implemented (in the limit of small spin-orbit coupling) using the Force theorem (A. Smogunov)
  • Support for FFT with ARM Performance Library (-D__ARM_LIB) added (F. Spiga)
  • Non-blocking FFT communications (-D__NON_BLOCKING_SCATTER) (C. Cavazzoni)
  • Bethe-Salpeter equation added to GWL (P. Umari)
  • Support for QM-MM using MPI (C. Cavazzoni and M. Ippolito)
  • Phonons with vdw-DF (S. de Gironcoli and R. Sabatini) and with DFT-D2 (P. Giannozzi and F. Masullo)

Fixed in 5.4 version:

  • New configure wasn't working properly for some Macintosh due to a missing line (commit 11976) and on BG (commit 12333)
  • Possible conflict between FFTW in MKL and in Modules/fftw.c solved (commit 11980)
  • Incorrect printout from bands.x for nspin=2 (commit 12064)
  • parallel make broken by missing dependency (commit 12076)
  • generate_vdW_kernel was crashing in parallel on more than 210 processors (210 = default number of different q_i and q_j pairs) (commit 12077)
  • Incorrect normalization in epsilon.f90 for nspin=2, some inaccuracy for 'mv' and 'mp' smearing (courtesy of Tae Yun Kim and Cheol-Hwan Park, Seoul National University) (commit 12082)
  • Incorrect sum over pools in epsilon.f90 for nspin=2 (courtesy of Mariella Ippolito, CINECA) (commit 12218)
  • Hybrid functionals with USPP and k-point parallelization now work (commit 12242)
  • Raman with no symmetry wasn't working properly due to bad logic of routines symmatrix3 and symtensor3 (courtesy of Marc Blanchard and Michele Lazzeri, IMPMC) (commit 12334)

Incompatible changes in 5.4 version:

  • Directories PW/tests/ and CPV/tests/ deleted, superseded by "testcode" tests in test-suite/
  • k+G indices "igk" no longer written to and read from file (PW only, will be extended to all codes)
  • Matrix inversion routines merged into "invmat" in module matrix_inversion
  • Module "gvecw", in Modules/gvecw.f90, includes previous CP module "gvecw" and several PW variables taken out from module "wvfct": qcutz, ecfixed, q2sigm, ecutwfc New variable gcutw=ecutwfc/tpiba2 used also in PW every time "gk_sort" is called - gcutw is initialized at startup or when data files are read
  • Common modules for linear-response codes moved to new directory LR_Modules/
  • Routines for subspace diagonalization moved to LAXlib/
  • flib/ directory deleted, routines in flib/ moved to Modules/