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| software:vasp:wannier90:vasp-wannier90 [2023-02-12 17:36] – [Build Wannier90] bkang | software:vasp:wannier90:vasp-wannier90 [2023-02-13 10:13] (current) – [Build VASP with Wannier90] bkang | ||
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| + | ====== Using Wannier90 with the VASP DARWIN ====== | ||
| + | |||
| + | This outlines the compilation of Wannier90 and how to use the Wannier90 library in VASP using Intel compiler. | ||
| + | |||
| + | ====== Build Wannier90 ====== | ||
| + | |||
| + | Prepare a Wannier90 folder. | ||
| + | |||
| + | First, set up VALET package: | ||
| + | <code bash> | ||
| + | [user@login00.darwin ~]$ vpkg_require openmpi/ | ||
| + | </ | ||
| + | |||
| + | Copy the make.inc file in the config folder. | ||
| + | <code bash> | ||
| + | [user@login00.darwin ~]$ cp config/ | ||
| + | </ | ||
| + | Make the following changes in the make.inc file. | ||
| + | <code bash> | ||
| + | MPIF90=mpif90 | ||
| + | LIBDIR = | ||
| + | LIBS = -mkl=sequential | ||
| + | </ | ||
| + | Build a library: | ||
| + | <code bash> | ||
| + | [user@login00.darwin ~]$ make lib | ||
| + | </ | ||
| + | You will see the **libwannier.a** file in your current folder if you successfully compiled. | ||
| + | ====== Build VASP with Wannier90 ====== | ||
| + | Go to the VASP src folder (see the Software-VASP section for VASP compilation). | ||
| + | |||
| + | Add the following to the makefile.include file. | ||
| + | <code bash> | ||
| + | WANNIER90_ROOT ?= "Your Wannier90 work folder should contain the libwannier.a file." | ||
| + | LLIBS += -L$(WANNIER90_ROOT)/ | ||
| + | </ | ||
| + | Compile VASP: | ||
| + | <code bash> | ||
| + | [user@login00.darwin ~]$ make | ||
| + | </ | ||
| + | |||
| + | Add " | ||
| + | |||