Vasp 5.4.4 Installation May 2026

NPAR = 4 # Number of bands groups (tune) LPLANE = .TRUE. # Planar FFT decomposition Example run_vasp.slurm script for a cluster:

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

sudo apt update sudo apt install build-essential gfortran wget perl libssl-dev For RHEL/CentOS: vasp 5.4.4 installation

mkdir ~/vasp_test cd ~/vasp_test cp ../vasp.5.4.4/vasp_std . Copy example input files from the VASP tarball testsuite/ :

FREE = -free -names lowercase

INCS = $(MKL_INC) LIBS = $(MKL_LIB)

# Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 \ -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6_memory \ -Duse_bse_te \ -Dtbdyn_casl \ -Duse_shmem CPP = fpp -f_com=no -free -w0 $ $(FUFFIX) $ $(SUFFIX) $(CPP_OPTIONS) NPAR = 4 # Number of bands groups (tune) LPLANE =

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o PREC_F77 = -fdefault-real-8 -fdefault-double-8