标题: VASP5.4.4编译vaspsol版本要不要打补丁 [打印本页] 作者Author: dali 时间: 5 day ago 标题: VASP5.4.4编译vaspsol版本要不要打补丁 请问大家，vaspsol官网https://github.com/henniggroup/VASPsol上安装说明看过之后，发现对于VASP5.4.4还是不明确是否要打pbz_patch_541这个补丁。原文提到
“Note on running Poisson-Boltzmann solver with 5.4.1: To compute the FERMI_SHIFT as mentioned in the documentation in version 5.4.1, minor modification is required to the pot.F file. This can be done by applying the patch file pbz_patch_541 provided in the src/patches folder as follows. cd vasp.5.4.1
patch src/pot.F < <path to the pbz_patch_541 patch file>”
又提到“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.”
似乎VASP5.4.4看起来只需要加-Dsol_compat，而不需要打pbz_patch_541这个补丁。但在VASP5.4.4的pot.F中并没有pbz_patch_541补丁中的内容，这看起来又应该VASP5.4.4又可能需要打pbz_patch_541这个补丁。所以请问大家编译VASP5.4.4编译vaspsol版本时是否打了pbz_patch_541这个补丁？