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2楼2023-12-29 09:54:43
wangyikeco
木虫 (正式写手)
newbie
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【答案】应助回帖
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try ELK which is much better/faster than WIEN2k https://elk.sourceforge.io/ An all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably. ' Features: General • High precision all-electron DFT code • 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 • Variational meta-GGA (in the generalised Kohn-Sham sense) available with Libxc • 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) • Fixed tensor moment calculations (experimental) • Spin-spirals for any q-vector • Spin polarised cores • Automatic determination of the magnetic anisotropy energy (MAE) • Classical contribution of the spin and orbital dipole interaction can be added to the Kohn-Sham magnetic field 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=-∇V) plotting (1/2/3D) • Simple scanning tunnelling microscopy (STM) imaging based on the local density of states (LDOS) (experimental) • Current density plots (2/3D) 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 of both atomic positions and lattice vectors • Iso-volumetric optimisation of unit cell • Phonons for arbitrary q-vectors computed with density functional perturbation theory (DFPT) • Phonons computed with the supercell method • 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, α2F(ω) • Electron-phonon coupling constant, λ • McMillan-Allen-Dynes critical temperature, Tc • Eliashberg equations solved self-consistently • Molecular dynamics within the Born-Oppenheimer approximation Advanced • Exact exchange (EXX) optimised effective potential (OEP) method (with SOC and NCM) • EXX energies (with SOC and NCM) • Hartree-Fock for solids (with SOC and NCM) • LDA+U: fully localised limit (FLL), around mean field (AFM) and interpolation between the two; works with SOC, NCM and spin-spirals • Reduced density matrix functional theory (RDMFT) for solids • Bethe-Salpeter equation (BSE), including beyond the Tamm-Dankoff approximation; works with SOC and NCM • Time-dependent density functional theory (TDDFT) for linear optical response calculations • Time evolution of the electronic state on femtosecond time-scales with TDDFT • Ehrenfest dynamics via TDDFT molecular dynamics for small amplitude displacements • GW approximation spectral functions; works with SOC and NCM (experimental) • GW spectral function band-structures (experimental) • Ultra long-range calculations using a generalisation of the Bloch ansatz (experimental) • Static and dynamical Born effective charges (experimental) Miscellaneous • Mössbauer hyperfine parameters: isomer shift, EFG and hyperfine contact fields • First-order optical response • Kerr angle and Magneto-Optic Kerr Effect (MOKE) output (experimental) • Energy loss near edge structure (ELNES) • Non-linear optical (NLO) second harmonic generation • 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 Programming • Clean, simple code structure - ideal for development • OpenMP parallelisation • Message passing interface (MPI) parallelisation • Efficient OpenMP+MPI hybrid parallelism • Strict Fortran 2003 compliance • Only one language used • Free-form style input file • Full LaTeX documentation included with every subroutine |
3楼2023-12-30 00:37:30
4楼2024-01-02 14:53:03
wangyikeco
木虫 (正式写手)
newbie
- 应助: 84 (初中生)
- 金币: 6662
- 帖子: 524
- 在线: 107.1小时
- 虫号: 25598800
- 注册: 2021-03-03
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
【答案】应助回帖
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https://elk.sourceforge.io/ Special versions of Elk/EXCITING Elk-TRIQS - a version of Elk which interfaces to the DMFT code TRIQS elk-w90-improved - a version of Elk with the full interface to Wannier90 The exciting Code |
5楼2024-01-02 22:22:03
6楼2024-01-04 19:09:58