5.4.4 Installation — Vasp

sudo apt update sudo apt install build-essential gfortran wget perl libssl-dev For RHEL/CentOS:

DEBUG = -O0 -g -traceback MKLROOT = /opt/intel/oneapi/mkl/latest MKL_INC = -I$(MKLROOT)/include MKL_LIB = -L$(MKLROOT)/lib/intel64 -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_ilp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -lm -ldl vasp 5.4.4 installation

Introduction: Why VASP 5.4.4 Still Matters VASP (Vienna Ab initio Simulation Package) is one of the most widely used software packages for electronic structure calculations and quantum-mechanical molecular dynamics. While newer versions (5.4.4+, 6.x) exist, version 5.4.4 remains a popular "stable classic" – robust, extensively benchmarked, and compatible with a vast ecosystem of post-processing tools (VASPKIT, VESTA, p4vasp, etc.). sudo apt update sudo apt install build-essential gfortran

FC = mpiifort FCL = mpiifort

FFLAGS = -assume byterecl -w -O2 -xHost OFLAG = -O2 OFLAG_IN = $(OFLAG) vasp 5.4.4 installation

ls ../vasp_std, gam, ncl Quick test with a simple NaCl calculation Create a test directory: