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[交流] 【分享】Quantum ESPRESSO 4.2rc 发布已有4人参与

Quantum ESPRESSO 4.2rc 发布，GWW正式发布，还有很多新功能...

http://qe-forge.org/frs/?group_id=10

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New in version 4.2:

  * Removal of duplicated and unused routines
  * Major reorganization of the distribution itself:
external packages no longer in the repository
  * New package GWW for GW calculations with Wannier functions
  * Grid parallelization for the phonon code, code cleanup
  * Better OpenMP+MPI parallelization
  * Real-space PP non-local projectors (experimental)
  * Martyna-Tuckerman algorithm for isolated systems
  * Better q=>0 limit for Exact-Exchange calculations
  * HSE functional
  * Bug fixes and output cleanup for cp.x autopilot
  * Parallel symmetrization in G-space

Fixed in version 4.2:

  * A few occurrences of uninitialized variables and of incorrect INTENT

  * The value of DFT set in input (instead of DFT read from PP files) was
ignored by all codes using the data file (phonon, postprocessing, etc)

  * PW: glitches in restart (now it works also with exact exchange)

  * D3: real-space contribution to the Ewald term was incorrect, since the
initial release. Since such term is usually very small, the error was
also very small. Also: preconditioning was not properly implemented,
causing unnecessary slow convergence

Incompatible changes in version 4.2:

* changed defaults:
  startingwfc='atomic+random' in pw.x (instead of 'atomic')
* calculations 'fpmd', 'fpmd-neb' removed from CP: use 'cp' or 'neb'
  instead
* calculation 'metadyn' and related variables removed from PW and CP:
  use the "plumed" plugin for QE to perform metadynamics calculations
* nelec, nelup, neldw, multiplicity variables removed from input:
  use tot_charge and tot_magnetization instead
* calculation of empty Kohn-Sham states, and related variables, removed
  from cp.x: use option disk_io='high' in cp.x to save the charge density,
  read the charge density so produced with pw.x, specifying option
  "calculation='nscf'" or "calculation='bands'"
* "xc_type" input variable in cp.x replaced by "input_dft" (as in pw.x)
* ortho_para variable removed from input (CP); diagonalization='cg-serial',
  'david-serial', 'david-para', 'david-distpara', removed as well
  Use command-line option "-ndiag N" or "-northo N" to select how
  many processors to use for linar-algebra (orthonormalization or
  subspace diagonalization) parallelization. Note that the default value
  for ndiag/northo has changed as well: 1 if ScaLAPACK is not compiled,
  Nproc/2 if Scalapack is compiled
* "stm_wfc_matching" removed from pp.x