New release of CRYSTAL14 v1.0.4

05/07/2017

The CRYSTAL Team is pleased to announce the release of CRYSTAL14 v1.0.4


Version 1.0.4 (released on 26/04/2016) is mainly a bugfix release.
All users are encouraged to upgrade to v1.0.4 as soon as possible.
This is the list of options which have been fixed in the v1.0.4 version of CRYSTAL14:
  • Electronic band structure for open-shell systems (asymmetric k-points only)
  • Piezoelectricity of 1D and 2D cases (non-periodic directions fixed)
  • Piezoelectricity for open-shell systems
  • BREAKELAST option restored
  • ATOMINSE+SUPERCELL combination fixed
  • Cell gradients for charged systems
  • Range-separated hybrids (conflict with bipolar approximation fixed)
  • Some static limits for CLUSTER option have been relaxed
  • Small fixes (normalization, k-points coordinates) in phonon bands and density-of-states
  • CUBE format for 3D plots of charge density and electrostatic potential fixed
  • Various fixes in restart options of vibration frequencies + IR and Raman intensities calculation
  • HJS exchange hole for open shell systems. This affects HSE06, HSEsol, HISS, LC-wPBE, LC-wPBEsol and LC-wBLYP functionals.
  • Fixes in the POTC option
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