WIEN2k

E645122

computational physics software density functional theory code full-potential LAPW code materials science software

WIEN2k is a computational physics software package that performs electronic structure calculations of solids using density functional theory and the full-potential (linearized) augmented plane-wave method.

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Statements (55)

Predicate	Object
instanceOf	computational physics software ⓘ density functional theory code ⓘ full-potential LAPW code ⓘ materials science software ⓘ
applicationDomain	condensed matter physics ⓘ materials science ⓘ solid-state physics ⓘ
hasComponent	init_lapw ⓘ run_lapw NERFINISHED ⓘ w2web NERFINISHED ⓘ x kgen ⓘ x lapw1 NERFINISHED ⓘ x lapw2 NERFINISHED ⓘ x lcore ⓘ x optic ⓘ x sgroup ⓘ x spaghetti ⓘ x symmetry ⓘ x tetra ⓘ
hasFeature	command-line interface ⓘ graphical web-based interface ⓘ
requires	BLAS library NERFINISHED ⓘ FFT library ⓘ Fortran compiler ⓘ LAPACK library NERFINISHED ⓘ
runsOn	Linux NERFINISHED ⓘ Unix-like operating systems ⓘ macOS NERFINISHED ⓘ
supports	Fermi surface calculations ⓘ GGA functionals ⓘ LDA+U calculations ⓘ OpenMP parallelization ⓘ band gap calculations ⓘ charge density analysis ⓘ crystalline materials ⓘ density of states calculations ⓘ electric field gradient calculations ⓘ electronic band structure calculations ⓘ force calculations ⓘ hybrid functionals ⓘ magnetic properties calculations ⓘ optical properties calculations ⓘ parallel execution with MPI ⓘ periodic solids ⓘ spin-polarized calculations ⓘ spin–orbit coupling ⓘ structure optimization ⓘ total energy calculations ⓘ
usedFor	ab initio calculations of solids ⓘ electronic structure of crystalline materials ⓘ first-principles simulations ⓘ
usesMethod	augmented plane-wave plus local orbitals method ⓘ density functional theory ⓘ full-potential linearized augmented plane-wave method ⓘ
writtenIn	Fortran NERFINISHED ⓘ

Referenced by (1)

Full triples — surface form annotated when it differs from this entity's canonical label.

density functional theory → implementedIn → WIEN2k ⓘ