Vasp 5.4.4 Installation Info

ncl : Non-collinear version (required for spin-orbit coupling). To build all three simultaneously, use: make all Use code with caution.

Before beginning the installation, ensure your system has the following mandatory software:

: make , patch , and potentially cmake for newer build processes. Step-by-Step Installation Process 1. Extract and Patch Source Code vasp 5.4.4 installation

: Add -DVASP2WANNIER90 to CPP_OPTIONS and link the libwannier.a library in your makefile.include .

: Copy arch/makefile.include.linux_intel_cuda and set your CUDA_ROOT path. Troubleshooting Common Errors Step-by-Step Installation Process 1

VASP is typically distributed as a .tar.gz archive. You must also apply the critical official patch (e.g., patch.5.4.4.16052018 ) to fix known bugs in functionals like SCAN.

Note: In version 5.4.4, you may need to update -openmp to -qopenmp in the CFLAGS for newer Intel compilers. : cp arch/makefile.include.linux_gnu ./makefile.include Use code with caution. 3. Compilation VASP 5.4.4 allows you to build three main binaries: std : Standard version for general calculations. OpenMPI). Numerical Libraries : BLAS

gam : Gamma-only version (faster for large cells with only one k-point).

: Essential for parallel versions (e.g., Intel MPI, OpenMPI). Numerical Libraries : BLAS, LAPACK, ScaLAPACK, and FFTW.