General
• High precision all-electron DFT code
• FP-LAPW basis with local-orbitals
• APW radial derivative matching to arbitrary orders at muffin-tin surface
(super-LAPW, etc.)
• Arbitrary number of local-orbitals allowed (all core states can be made
valence for example)
• Every element in the periodic table available
• Total energies resolved into components
• LSDA and GGA functionals available
• Core states treated with the radial Dirac equation
• Simple to use: just one input file required with all input parameters
optional
• Multiple tasks can be run consecutively
Structure and symmetry
• Determination of lattice and crystal symmetry groups from input lattice
and atomic coordinates
• Determination of atomic coordinates from space group data (with the
Spacegroup utility)
• XCrysDen and V_Sim file output
• Automatic reduction from conventional to primitive unit cell
• Automatic determination of muffin-tin radii
• Full symmetrisation of density and magnetisation and their conjugate
fields
• Automatic determination and reduction of the
k-point set
Magnetism
• Spin polarised calculations performed in the most general way: only
(
n(
r);
m(
r)) and
(
vs(
r);
Bs(
r)) are referred
to in the code
• Spin symmetry broken by infinitesimal external fields
• Spin-orbit coupling (SOC) included in second-variational scheme
• Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields
• Fixed spin-moment calculations (with SOC and NCM)
• Spin-spirals for any
q-vector
Plotting
• Band structure plotting with angular momentum character
• Total and partial density of states with irreducible representation
projection
• Charge density plotting (1/2/3D)
• Plotting of exchange-correlation and Coulomb potentials (1/2/3D)
• Electron localisation function (ELF) plotting (1/2/3D)
• Fermi surface plotting (3D)
• Magnetisation plots (2/3D)
• Plotting of exchange-correlation magnetic field,
Bxc
(2/3D)
• Plotting of ∇⋅
Bxc (1/2/3D)
• Wavefunction plotting (1/2/3D)
• Electric field (
E=-&nabla
V) plotting (1/2/3D)
• Simple scanning tunnelling microscopy (STM) imaging based on the local
density of states (LDOS) (
experimental)
Forces and phonons
• Forces - including incomplete basis set (IBS) and core corrections
• Forces work with spin-orbit coupling, non-collinear magnetism and
LDA+
U
• Structural optimisation
• Phonons for arbitrary
q-vectors
(
experimental)
• Phonon dispersion and density of states
• Thermodynamic quantities calculated from the phonon DOS: free energy,
entropy, heat capacity
• Phonon calculations can be distributed across networked computers
• Electron-phonon coupling matrices
• Phonon linewidths
• Eliashberg function, α
2F(ω)
• Electron-phonon coupling constant, λ
• McMillan-Allen-Dynes critical temperature,
Tc
Advanced
• Exact exchange (EXX) optimised effective potential (OEP) method
(with SOC and NCM) (
experimental)
• EXX energies (with SOC and NCM)
(
experimental)
• Hartree-Fock for solids (with SOC and NCM)
(
experimental)
• LDA+
U: fully localised limit (FLL), around mean field (AFM) and
interpolation between the two; works with SOC, NCM and spin-spirals
(
experimental)
• Reduced density matrix functional theory (RDMFT) for solids
(
experimental)
Miscellaneous
• Mössbauer hyperfine parameters: isomer shift, EFG and hyperfine
contact fields (
experimental)
• First-order optical response
• Kerr angle and Magneto-Optic Kerr Effect (MOKE) output
(
experimental)
• Generalised DFT correction of L. Fritsche and Y. M. Gu, Phys. Rev. B
48, 4250 (1993) (
experimental)
• Energy loss near edge structure (ELNES)
•
L,
S, and
J expectation values
• Effective mass tensor for any state
• Equation of state fitting (with the EOS utility)
• Iterative diagonalisation with fine-grained parallelisation
• Interface to the
Libxc
exchange-correlation functional library (
experimental)
Programming
• Clean, simple code structure - ideal for development
• OpenMP parallelisation
• Strict Fortran 90 compliance
• Only one language used
• Free-form style input file
• Full LaTeX documentation included with every subroutine
