- For versions up to 1.1.5, there was a bug in numerical calculations of the derivatives, which would result, for example, in slightly different numbers for thermal conductivity in some systems for analytical vs numerical differentiation. In a separate bug, non-cubic unit-cells were not trated correctly. Both of these are corrected in currently available version 1.1.5.
- For versions up to 1.1.3, PhonTS, if compiled by gnu fortran compiler might generate segmentation fault during execution. It is related to erroneous use of unallocated arrays and is corrected in 1.1.4 and later versions.
- Newer versions of VASP (at least starting from 5.3) change slightly the format of the OUTCAR file which leads to possible errors while reading in the energy of the ideal structure. The solution is to change line #108 in file "D0_interface.f90" from "READ(test_char(63:90),*) epot" to "READ(test_char(65:90),*) epot" and recompile. This is corrected in 1.1.3, so if you are using older vasp versions with PhonTS-1.1.3 you might have to revert back.
- Newer versions of the intel compiler (2011 and later) might generate "multiple definition of ..." error during the linking stage of the version 1.1.0 as well as earlier versions. Problem appears to be related multiple entries of the some sourcefiles (namely strgen.f90 and ewald_dyn.f90) in the Makefile. Solution therefore is to remove second entries of these files from the source list in the Makefile, if present, and recompile. Beginning version 1.1.1 this is resolved.
- Core-Shell model simulations appear to have a bug in versions below 1.0.1. Namely, core-shell force is incorrectly calculated, which leads to divergence in shell relaxations during higher derivatives calculations. It is corrected in version 1.0.2.
