Vasp 5.4.4 Installation 〈Windows〉

# 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)

FREE = -free -names lowercase

Adjust the MKLROOT path to your actual Intel MKL installation. Step 4: Compilation – The Two-Step Process VASP 5.4.4 has a two-stage build: first the preprocess executable, then the main code. Clean previous builds make veryclean Build the standard version (production) make std This creates vasp_std in the parent directory. Wait 5–30 minutes depending on your CPU. Build additional variants (optional but useful) make gam # For gamma-only calculations (faster for molecules/clusters) make ncl # For non-collinear magnetism / spin-orbit coupling After successful compilation, you should see:

LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) USE_ACCEL = no

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