From giannozz at democritos.it  Thu Dec 17 11:27:59 2009
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 17 Dec 2009 11:27:59 +0100
Subject: [Pw_users] Quantum ESPRESSO v.4.1.2
Message-ID: <4B2A07AF.8080308@democritos.it>

The final bugfix release, v.4.1.2, of the Quantum ESPRESSO
distribution, is available for download from the website 
http://www.quantum-espresso.org . This release contains
only bug fixes. A detailed list of changes follows.

The Quantum ESPRESSO group
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
==========================
Fixed in version 4.1.2:

   * fixed nonstandard C construct in memstat.c that picky compilers 
didn't like

   * PBEsol keyword wasn't properly recognized

   * call to invsym with overlapping input and output matrix could
     result in bogus error message

   * cp.x: update of dt with autopilot wasn't working

   * for some magnetic point groups, having rotation+time reversal
     symmetries, the k-point reduction was not correctly done

   * wavefunctions for extrapolation written to wfcdir and not to outdir

   * Some constraints were not working in solids, due to an incorrect
     estimate of the maximum possible distance between two atoms

   * Parallel execution of D3 wasn't working in at least some cases
     (e.g. with k-point parallelization) since a long time

   * restart of phonon code with PAW wasn't working

Fixed in version 4.1.1:

   * newly added DFT-D wasn't working properly with k-point parallelization

   * Gamma-only phonon code wasn't working any longer if pseudopotentials
     with nonlinear core correction were used

   * Check of lspinorb flag consistency between left/right lead and
     scattering region in pwcond.x was not working properly; wrong
     print-out of E-Ef when Nchannels=0 also fixed.

   * Check on convergence of variable-cell damped dynamics was not
     working as expected in the presence of constraints

   * Velocity rescaling in CP was not working, and it was performed
     also if not required when ion velocities were set to 'random'

   * ESPRESSO_TMPDIR is caught by gipaw.x as well

   * Phonon calculation could not be performed with only local PPs

   * Small error in the definition of the saw-tooth potential for slab
     calculations with E-field: the "physical" dimensions of the R-space
     grid are nr1,nr2,nr3 NOT nrx1,nrx2,nrx3

   * Misc compilation problem for: gfortran v.4.1 (casino2upf),
     pathscale 3.2 (mp_base),  xlf 12.1 (buggy compilation of iotk)

   * Possible memory leak in PW/update_pot.f90

   * Spin-polarized calculations in CPV had a bug since v.4.1  when using
     parallel distributed diagonalization ("ortho" group)

   * FFT glitches: Nec SX routines were not properly called,
     OpenMP was not compatible with all FFTs

   * augmentation charges in real space (tqr=.true.) and k-point

     parallelization (pools) was not working due to bogus check

   * fhi2upf.x : fixed segmentation fault in some cases with ifort

   * OLYP XC functional was incorrectly flagged as Meta-GGA

   * Minor corrections and extensions to the documentation