New release of Quantum Espresso with some new features and several bug-fixes. See Release notes.  Since this tag development will continue on this repository.

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IMPORTANT NOTE FOR QE_GIPAW USERS: in file install/plugins_list, replace lines

  • GIPAW=qe-gipaw-6.2
  • GIPAW_URL=$(URL)$(GIPAW).tar.gz

with

Then, "make gipaw". You will get an error. In GIPAW/src/paw_gipaw.f90, change

  • use upf_module, only: scan_begin, scan_end

(appears twice) into

  • use read_upf_v1_module, only: scan_begin, scan_end

In GIPAW/src/Makefile.in, modify line

  • (cd ../bin; ln -sf ../src/gipaw.x .)

as

  • (cd $(TOPDIR)/bin; ln -sf ../GIPAW/src/gipaw.x .)

Then, "make gipaw" again

New in 6.2.1 version:

  • Spin-polarized SCAN meta-GGA; spin-unpolarized stress for meta-GGA (Hsin-Yu Ho and Marcos Calegari Andrade)

  • Interface with Grimme's DFT-D3, as repackaged by Bálint Aradi (Miha Gunde and Layla Martins-Samos)

  • Phonons for two-dimensional systems (Thibault Sohier et al.)

Problems fixed in 6.2.1 version:

  • PWscf in "driver" mode with i-Pi wasn't working with k-points and wasn't honoring options for interpolation - fixed by Przemyslaw Juda (r14037)

  • Restart in phonon wasn't working with tetrahedra (r14029) and for USPP/PAW at q != 0 (r14034-14036)

  • QM-MM interface with LAMMPS was broken in v.6.2 (r14006-14008)

  • NASTY BUG IN META-GGA WITH LIBXC (tpss, tb09, scan): incorrect results - fixed by Hsin-Yu Ho and Marcos Calegari Andrade (r14000, 14004-5, 14027)

  • Electron-phonon with ibrav=0 not working due to a mismatch between what is written and what is read in "fildyn" (r13999)

  • Tetrahedra with "old" XML format working again (r13993)

  • Option "-in file" for fermi_proj.x and fermi_velocity.x was not working in serial execution; fermisurfer_example/ was missing (r13986). Also: Fermi velocity in vfermi.frmsf was 4*celldm(1) times bigger than in fermisurfer (reported by Victor Chang, fixed by Mitsuaki Kawamura, r14033)

  • Inconsistent "short name" for DFT was breaking Perdew-Wang pseudopotentials (r13975)

  • Yet another problem with last scf step in vc-relax, present since v.6.1: if no atoms of a given kind were present, there was a division by zero and a NaN in starting magnetization (reported by Malte Sachs) (r13971)

  • FFT's for ARM libraries were broken (r13956,13959, courtesy Jason Wood)

Known problems in 6.2.1 version:

  • pw2bgw.x not working

  • QM-MM not yet working; COUPLE interface not aligned with new parallelism

  • New format for charge density no longer allows to perform a non-scf calculation with k-points starting from a scf calculation at Gamma

  • NEB with one k-point per pool requires "wf_collect=.false.", because update_neb is not updated for the new format

Incompatible changes in 6.2.1 version:

  • __OPENMP with two underscores (set by configure) replaced by _OPENMP with one underscore (automatically set by all OpenMP-aware compilers)

  • "Old" xml input file deleted