# Example Intel MKL settings MKLROOT = /opt/intel/oneapi/mkl/latest BLAS = -L$(MKLROOT)/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl LAPACK = -L$(MKLROOT)/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl BLACS = -lmkl_blacs_intelmpi_lp64 FFTW = Use code with caution. 4. Compiling VASP 5.4.4
FFLAGS = -assume byterecl -O2 -xHost -ip -no-prec-div -no-prec-sqrt -ftz -align all FCLFLAGS = -O2 -xHost -ip -no-prec-div -no-prec-sqrt -ftz -align all
FFTW_ROOT = /path/to/fftw-3.3.8 LLIBS = -L$(FFTW_ROOT)/lib -lfftw3 vasp 5.4.4 installation
VASP 5.4.4 utilizes a centralized build system based on architectures. Templates are located inside the arch/ directory. For an Intel-based MPI build, use the makefile.include.linux_intel template. Copy the template file to the root compilation directory: cp arch/makefile.include.linux_intel ./makefile.include Use code with caution. Key Modifications inside makefile.include
After installation, run a simple benchmark (e.g., 32‑atom silicon supercell). Compare: Templates are located inside the arch/ directory
Directory structure (VASP 5.x)
Complete Guide to VASP 5.4.4 Installation Vienna Ab initio Simulation Package (VASP) is a dominant tool for electronic structure calculations. Installing VASP 5.4.4 requires compiling Fortran and C code against specialized math libraries. Key Modifications inside makefile
Verify that the binaries are properly linked to your dynamic libraries by running: ldd bin/vasp_std Use code with caution.
INCS = -I$(FFTW_ROOT)/include
This defines which parts of the code to include.
VASP 5.4.4 is a widely used version of the Vienna Ab initio Simulation Package, valued for its stability and features like the SCAN functional . While newer versions exist, many researchers stick with 5.4.4 for consistency in ongoing projects. 🛠 Prerequisites and Dependencies