diff --git a/README.md b/README.md index 68ef50a..f79ca4c 100644 --- a/README.md +++ b/README.md @@ -11,7 +11,7 @@ projector-augmented wave potential libraries. Prerequisites =============== -[VASP](http://www.vasp.at/) versions 5.2.12 or 5.3.3 or 5.3.5 or 5.4.1. +[VASP](http://www.vasp.at/) versions 5.2.12 or 5.3.3 or 5.3.5 or >=5.4.1. Compiler and library requirements are the same as that of VASP ([vasp wiki] (http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP)) @@ -54,6 +54,12 @@ The only thing that the user needs to do is to update the solvation routines by the **VASPsol/src/solvation.F** file to the src/ folder in the original VASP folder, **vasp.5.4.X/src/** and follow the install instructions for the compilation of the original VASP. +**Note on versions >=5.4.4:** + +It seems like the complementary error function definition has been refactored a bit in the newer versions. Inorder +to ensure the solvation module's compatibility with the newer versions of vasp please add **-Dsol_compat** option +to the list of precompiler options(CPP_OPTIONS) in the makefile. + **Note on binaries:** *VASP.5.4.1 by default compiles all the three binaries: standard one(vasp_std), gamma version(vasp_gamma) and