26/04/2016
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:
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Electronic band structure for open-shell systems (asymmetric k-points only)
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Piezoelectricity of 1D and 2D cases (non-periodic directions fixed)
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Piezoelectricity for open-shell systems
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BREAKELAST option restored
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ATOMINSE+SUPERCELL combination fixed
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Cell gradients for charged systems
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Range-separated hybrids (conflict with bipolar approximation fixed)
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Some static limits for CLUSTER option have been relaxed
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Small fixes (normalization, k-points coordinates) in phonon bands and density-of-states
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CUBE format for 3D plots of charge density and electrostatic potential fixed
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Various fixes in restart options of vibration frequencies + IR and Raman intensities calculation
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HJS exchange hole for open shell systems. This affects HSE06, HSEsol, HISS, LC-wPBE, LC-wPBEsol and LC-wBLYP functionals.
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Fixes in the POTC option
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