- The algorithm has been changed when a step yields an increase in the total energy. The
calculation of the gradients is now skipped until the total energy decreases.
Vibrational frequency calculation
- A new option has been added (i.e. NEGLEFRE) to allow users to remove the first n-th
vibrational modes in the calculation of thermodynamic functions.
- When using SCELPHONO/DISPERSION thermodynamic quantities are now referred to the primitive
GRIMME's empirical dispersion correction (option GRIMME)
- A bug has been fixed in the Grimme's correction for the cell gradients of non-orthogonal
Bravais lattices. Elastic constants calculation (keyword ELASTCON). The code for the
calculation of elastic constants
has been deeply revised. Thanks to Elisa Albanese and Alessandro Erba for helping in revising
- Fixed a printing error for triclinic systems
- Fixed a problem with non-primitive monoclinic systems
- Removed a bug with hexagonal/rhombohedral crystals
- The restart option has been modified to make it more stable and flexible. Calculations can
be restared from any deformation and the number of points can be increased as well.
For instance, a 5-point calculation can start from a previous 3-point calculation
WARNING: With v2.0.1, the compatibility between ELASINFO.DAT v1.0.1 and ELASINFO.DAT v2.0.1 is
broken. Therefore, calculations cannot restart from previous data files. We apologize for any
Configuration counting and cluster expansion
- Due to a bug of the code, in the CONFCOUNT option the DATAFORFIT, SOLSOL and MAGNET keywords
have been disabled. Work is in progress to fix the bug.