Psi-k - Ab initio (from electronic structure) calculation of complex processes in materials

Available Electronic Structure Codes

USPEX is a code for predicting the structure of crystals, surfaces and nanoparticles using a specifically developed evolutionary algorithm (also called USPEX). The efficient structure searching algorithm enables prediction of large and complex structures that possess the greatest stability at given conditions or desired physical properties. It can also simultaneously search for stable structures and compositions in multicomponent systems. Structure prediction is made particularly efficient by the use of special variation operators, preconditioning schemes, and structure fingerprint functions. Simulations using other, in general less efficient, methods (random sampling, particle swarm optimization) are also possible. For structure relaxations and energy evaluations, used as part of structure prediction algorithm, USPEX is interfaced with external codes (VASP, SIESTA, GULP, MD++). Calculations can be efficiently run in parallel on hundreds or thousands of CPUs.
(Licence Details: available for free for academic users. If you are interested in this package please contact Prof. Oganov - see also

Vanderbilt Ultra-Soft Pseudopotential
(Licence Details: GNU GPL Public Licence)

CASTEP is a quantum mechanics module used to simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes including ceramics, semiconductors, and metals. It enables the user to perform first-principles quantum mechanics calculations to explore; properties of crystalline materials (semiconductors, ceramics, metals, minerals, zeolites etc); properties of surfaces, and surface reconstructions; chemistry of surfaces; electronic structure (band-structures and densities of states); optical properties of crystals; properties of point defects (e.g. vacancies, interstitials and substitutional impurities); extended defects (e.g. grain boundaries and dislocations); 3D form of charge density and wavefunctions of a system.
(Licence Details: An agreement in 1999 between Accelrys and UKCP meant that CASTEP became available free to UK universities)

CPMD Program
The CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. The main characteristics are: works with norm conserving or ultrasoft pseudopotentials; LDA, LSD and the most popular gradient correction schemes; free energy density functional implementation; isolated systems and system with periodic boundary conditions; k-points; molecular and crystal symmetry; wavefunction optimization: direct minimization and diagonalization; geometry optimization: local optimization and simulated annealing; molecular dynamics: constant energy, constant temperature and constant pressure; path integral MD; response functions; excited states; many electronic properties.
(Licence Details: Non-profit organizations can download the code upon the acceptance of a licence agreement. For-profit organizations please contact spamblocked email)

VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate.
(Licence Details: VAMP/VASP is not public domain - if you are interested in this package please contact Prof. Hafner - spamblocked email)

FHImd is a density-functional theory program package employing pseudopotentials and a plane-waves basis set. This program was first publicly released in 1993 and the last but one version was offered in 1996 (which is still available for free). In 1998, a new release called FHI98md was published. The code has been successfully applied in more than 1000 theoretical studies.
(Licence Details: Available for free)

FHI-aims (the "Fritz-Haber-Institute ab initio molecular simulations" package) is an efficient, accurate implementation of all-electron density functional theory and beyond based on numeric atom-centered orbital basis sets. Hierarchical basis sets for all elements are provided from fast "light" settings up to the meV-converged total energy limit (for ground state DFT). Beyond standard DFT-LDA and -GGA, the code supports (for cluster geometries) hybrid functionals, Hartree-Fock, and post-Hartree-Fock methods such as MP2 and RPA, as well as GW corrections for single (quasi-)particle states. For ground-state DFT, molecular and periodic systems are supported on equal footing, including structure relaxation and ab initio molecular dynamics. The code scales well with system size (up to thousands of atoms) and on massively parallel computer platforms up to thousands of CPUs (e.g., IBM's BlueGene). A description of the underlying algorithms can be found here:
Licence Details: FHI-aims is not public domain - if you are interested in this package please follow the directions at the project website.

ABINIT Software Project
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimise the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulation using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules, or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided.
(Licence Details: ABINIT Version 3 is distributed under the GNU General Public Licence.)

Plane-Wave Self-Consistent Field is a set of programs for electronic structure calculations within Density-Functional Theory and Density-Functional Perturbation Theory, using a Plane-Wave basis set and pseudopotentials.
(Licence Details: PWscf is released under the GNU General Public License.)

Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
(Licence Details: Version 0.15 of Siesta is available to any member of the academic community upon request and upon argeement to certain terms and conditions)

CONQUEST is an O(N) density functional code, designed to perform accurate, ab initio calculations on large numbers of atoms. Using 512 nodes of a Cray T3E, it was announced at the PsiK2000 conference (August 2000) to be capable of calculations on 16, 384 atoms. A brief description of density functional theory can be found here, and a brief description of O(N) techniques, and CONQUEST in particular, can be found here.
(Licence Details: The code is still under development, but will be available for general scientific use when released.)

Linear-muffin-tin-orbital programs. (LMTO Electrons, LMTO Phonons, LMTO Magnons)
(Licence Details: Available after accepting a licence agreement)

The Augmented Spherical Wave method is based on the Born-Oppenheimer approximation Density Functional Theory (DFT) and uses the Local Density Approximation (LDA), the Generalized Gradient Approximation (GGA), the Muffin-Tin Approximation (MTA) and Atomic Sphere Approximation (ASA). It is an all electron method (core electrons fully included / full coverage of the periodic table / applicable to metals, semiconductors and insulators). It is characterized by a minimal basis set (atomic-like (s, p, d) basis functions / high computational speed / simple interpretation of results). It allows for scalar-relativistic calculations and spin-restricted and spin-polarized calculations and is well suited for both closed-packed and open crystal structures (automated sphere packing - generation of empty spheres, optimal atomic sphere radii).
(Licence Details: If you are interested in the ASW package please contact Volker Eyert - spamblocked email)

A project for ab initio atomistic simulations and visualization. The FLAPW-Method (Full Potential Linearized Augmented Plane Wave Method) is an all-electron method which within density functional theory is universally applicable to all atoms of the periodic table and to systems with compact as well as open structures. It is widely considered to be the most precise electronic structure method in solid state physics. Due to the all-electron nature of the method, magnetism is included rigorously and nuclear quantities e.g. isomer shift, hyperfine field, electric field gradient (EFG), and core level shift are calculated routinely. Also open systems such as surfaces, clusters or inorganic molecules represent no basic problem. The capability of calculating the forces exerted on the atoms within the LAPW method opens the gate to structure optimization and molecular dynamics and puts this method up on the same category as the widespread pseudopotential method, but able of treating systems pain-full or unattainable by the pseudopotential method.
(Licence Details: To access these files you need to get a username and password by emailing Stefan Blügel - spamblocked email)

DOD-Parallel Tight-Binding Molecular Dynamics
Tight-binding molecular dynamics (TBMD) provides an efficient method for calculating properties of materials. The advantage of TBMD over classical potential simulations is that TBMD explicitly incorporates the real electronic structure and bonding of the material, obtained by an interpolation from a database of first-principles results.
(Licence Details: All codes require registration)

The CAMPOS project is flexible, contains general modules written in Python and provides a uniform environment for setting up atomistic calculation and visualization that encapsulates interaction with atomistic simulation tools. This encapsulation separates code development in layers: people not interested in electronic-structure nitty-gritties do not have to deal with this at all, python modules deal with this based on minimal input. On the other hand, people interested in electronic-structure calculations may focus on the embedded electronic-structure code (DACAPO) and only have to worry about obeying a well defined input/output protocol with one Python module.
(Licence Details: Open source)

PsiMag Software Repository
The Locally-Self-Consistent Multiple-Scattering (LSMS) Code is a first-principles computer model that simulates the interactions between electrons and atoms in magnetic materials. LSMS can be used to perform studies that involve the interactions between large numbers of atoms (250 to 3000 atoms). LSMS is used to perform fundamental studies of the atomistic, electronic, and magnetic microstructure of metals and semiconductors. Such studies include the description of: complex, disordered states of magnetism, and microstructural defects in metals and semiconductors.
(Licence Details: It is planned for LSMS to be freely available under an OSI certified license/copyright similar to the Berkeley OpenBSD Copyright.)

OCTOPUS solves the time-dependent Kohn-Sham (TDKS) equation in a non-perturbative way allowing for the ab initio calculations on electron/ion dynamics in external electromagnetic fields of arbitrary intensity, shape and frequency. Its central part is the propagation of the TDKS orbitals in real time and real space. It is particularly geared to the calculation of nonlinear (and of course also linear) optical properties. It also allows for the classical motion of ions and it includes relativistic effects. The code currently works for finite systems. The implementation for systems periodic in one dimension and finite in the two other dimensions (i.e. polymers) is nearly completed. The implementation for 3D periodic solids and the calculation of transport properties are currently in progress.
(Licence Details: distributed under the GNU General Public Licence)

Quantum Monte Carlo program for highly accurate total energy calculations for finite and periodic systems.

The FPLO package is a full-potential local-orbital minimum-basis code to solve the Kohn-Sham equations on a regular lattice using the local spin density approximation (LSDA). The situation of a chemically disordered structure is covered by a CPA solver, relativistic effects can be treated in a related 4-component code, and the LSDA+U formalism is implemented.
(Licence Details: Licence needs to be signed and returned and a fee of EUR 400 paid)

The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. In DFT the local (spin) density approximation (LDA) or the improved version of the generalized gradient approximation (GGA) can be used. WIEN2k is an all-electron scheme including relativistic effects and has many features.
(Licence Details: Fill in online request form and pay a licence fee of EUR 400 (academic) or EUR 4000 (commercial)

Atomistix ToolKit
Atomistix ToolKit (ATK) is a platform for modeling at the atomic scale. ATK enables users to combine and compare different calculation methods: density functional theory (DFT), semi-empirical tight binding methods and classical potentials. This flexibility makes ATK an efficient and powerful tool for calculating and understanding electrical, optical, mechanical, and many other properties of nanoscale systems. The graphical user interface called Virtual NanoLab (VNL) makes it simple to carry out the tasks. Experienced users can benefit from the Python programming interface to implement complex work-flows and perform advanced data analysis efficiently.
More info:

The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality. The code may be used to perform consistent studies of the physical, electronic and magnetic structure of molecules, polymers, surfaces and crystalline solids.
The program can automatically handle space symmetry (230 space groups, 80 two-sided plane groups, 99 rod groups, 45 point groups are available ). Point symmetries compatible with translation symmetry are provided for molecules.
Input tools allow the generation of a slab (2D system), or a cluster (0D system), from a 3D crystalline structure, the elastic distortion of the lattice or the creation of a supercell with a defect .
The program can perform Restricted Closed Shell, Restricted Open Shell, and Unrestricted calculations. All-electron and valence-only basis sets with effective core pseudo-potentials are allowed.
(Licence Details: Sign a licence agreement and pay licence fee of acadmic/non-profit/for-profit EUR 750/1800/5000)

BAND, which is part of the Amsterdam Density Functional (ADF) package, is a full-potential LCAO DFT code for general periodicity: molecules, linear chains, surfaces, and solids. BAND uses Slater and numerical orbital basis sets, which can be all-electron. Relativistic effects are included through the accurate ZORA method (scalar and spin-orbit effects). BAND is an accurate code that can reliably deal with systems in the whole periodic table. BAND can calculate optical spectra using Time-Dependent DFT. Academic pricing information is available on

A graphical user interface for band structure calculations xband is a graphical user interface (GUI) that supplies a number of basic functionalities to facilitate the use of a band structure program. One of the most tedious step of a band structure calculation is usually setting up the input file. xband simplifies this by creating  a system file, that contains all information on the atomic configuration and geometry of a system. Various ways of visualisation are supplied to document or check the created atomic configuration that makes use of the program rasmol. The system file is independent of the program package used and can be stored and retrieved again later. Calling a band structure program package allows to set up specific input files using the information stored in a system file. In addition program execution can be prepared and initiated in various ways. The resulting output files can be printed, catenated or edited while data files can be further processed using the program plot to create xmgrace graphics files. Although xband has been developed primarily to support the use of the SPRKKR package of H. Ebert et al. (see Munich SPR-KKR band structure program package) it can easily be modified to support other packages as well.
xband can be obtained after registration ( free of charge via email.

Munich SPR-KKR band structure program package:
The SPRKKR-package allows to calculate the electronic structure of arbitrary three-dimensional periodic systems, including in particular systems with chemical disorder. The treatment of two dimensional periodic systems (e.g. surfaces) can be done by using an auxiliary system having three dimensional periodicity or by making use of the cluster approximation (for a more appropriate approach see: SPR-TB-KKR band structure program package) Electronic structure calculations can be done in a non-relativistic, scalar-relativistic as well as fully relativistic mode. In the scalar-relativistic mode paramagnetic as well as spin-polarised systems can be treated, including non-collinear spin structures and arbitrary spin spirals. In the fully relativistic mode, paramagnetic as well as spin-polarised systems with an arbitrary spin configuration can be dealt with. On the basis of the electronic structure calculation many different properties can be investigated by means of the SPRKKR-package, with a strong emphasise on response functions and spectroscopic properties including dichroic effects. These type of calculations are in general restricted to the fully relativistic mode.
The program is available to interested users under conditions described in the licence agreement form  that should be signed and sent via Fax or ordinary mail to H. Ebert
A brief description of the planned application has been added to see whether the Munich SPR-KKR package is suitable or not.

SPR-TB-KKR band structure program package:
The SPR-TB-KKR program package is a collection of electronic structure programs that allows to deal with nearly any 3D- and 2D- systems making use of the screened or tight-binding (TB) KKR-formalism as developed and described by R. Zeller et al. ( Phys. Rev. B 52, 8807 (1995)). A separate program allows in addition to deal with commensurate 0D-subsystems embedded in a 3D- or 2D-host system.
The package originates from the TB-KKR package developed by the group of P.H. Dederichs; in particular B. Drittler, P. Mavropoulos, N. Papanikolaou, K. Wildberger and R. Zeller. The main features and functionalities of the Munich SPR-KKR-package, as for example the spin-polONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory.arised relativistic mode, CPA alloy approach, non-collinear magnetism, relativistic transport and the LSDA+U mode, have been introduced by H. Ebert, J. Minar and V. Popescu in collaboration with P.H. Dederichs' group.
The program is available to interested users under conditions described in the licence agreement form. As application of the complex package  requires a certain amount of experience access is given only to experienced users. Applications for a licence should be sent via Fax or ordinary mail to H. Ebert  including the signed licence agreement form and a brief description of the planned investigations. 

exciting is developer-friendly through a clean and fully documented programming style, a modern source-code management, a dynamical build system, and automated tests. At the same time it is user-friendly, comprising various tools to create and validate input files and to analyze results.

An all-electron full-potential linearised augmented-plane wave (FP-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. The code is freely available under the GNU General Public License.

ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory.

TITUS codes
Atomistic Simulation Centre at Queen's University Belfast have several electronic structure codes including LMTO code from M. van Schilfgaarde, A.T.Paxton, J. Klepeis and M. Methfessel and Full-potential program lmf from M. Methfessel, Mark van Schilfgaarde, and R. A. Casali.

PEtot code is a planewave pseudopotential DFT code for large system calculations. It uses both norm conserving and ultrasoft pseudopotentials. It deploys three levels of parallelizations:on planewave G-vector, on band index, and on k-points. It has several options for wavefunction solutions, including band-by-band, all-band conjugate gradient, and all band DIIS method. It can be scaled to thousands of processors. It can calculate both periodic systems and isolated systems (for Poission equation). It can be used to relax the atomic positions. It is written in Fortran 90 with MPI for communications. The source codes are available for download. A norm conserving pseudopotential library generated from J.L. Martins's program and an ultrasoft pseudopotential library generated from D. Vanderbilt's program are also included in the downloadable package.K.

BigDFT is a DFT massively parallel electronic structure code using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation).Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions. The code BigDFT is available in ABINIT but can also be downloaded in a standalone version. The Poisson solver can also be downloaded and used independently. The Poisson solver is integrated in ABINIT, octopus and CP2K.
(Licence Details: BigDFT Version 1.3 is distributed under the GNU General Public Licence.)

The program PHON calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities, like the Helmholtz free energy, the entropy, the specific heat and the internal energy of the harmonic crystal. The procedure is based on the small displacement method, and can be used in combination with any program capable to calculate forces on the atoms of the crystal.

Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf. The code was originally developed in the Condensed Matter Theoretical Group of the Physics Department at the University of Rome "Tor Vergata" by Andrea Marini. Previous to its release under the GPL license, yambo was known as SELF.

JDFTx is a plane-wave density functional code designed for Joint Density Functional Theory (JDFT), a framework for ab initio calculations of electronic systems in contact with liquid environments. JDFTx evolved from an earlier in-house research code in the Arias research group at Cornell called DFT++, but at this point has been almost entirely rewritten in a modern object oriented framework taking advantage of C++11 for expressive code with advanced memory management, and CUDA for leveraging the computational power of GPUs. See [Compiling] for details on unlocking various features. Unlike most other electronic structure codes, JDFTx performs total energy minimization using analytically continued energy functionals implemented within the algebraic formulation described in the above references, rather than density-mixing SCF schemes. Hence our motto "Our SCF never diverges, because we don't do SCF". This might be advantageous for vanilla DFT calculations in some cases (try your problematic systems out!), but it is quite important for reliable convergence in the presence of liquids, particularly with charged systems.

Wannier90 calculates maximally-localized Wannier functions (MLWFs) from a set of Bloch energy bands that may in general be attached to or mixed with other bands. It works by minimising the total quadratic spread of the MLWFs in real space, but in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. Wannier90 exploits the locality of MLWFs to compute quantities including band-structure, density of states, Fermi surfaces, Berry curvature, orbital magnetization, and quantum and Boltzmann transport at modest computational cost, as well as outputting MLWFs and associated matrix elements for visualisation and other post-processing purposes. The code is independent of the basis set used in the underlying electronic structure calculation to find the Bloch states. It is, therefore, relatively straightforward to interface it to any electronic structure code. Examples of existing interfaces include Quantum-Espresso, VASP, ABINIT, Wien2k, FLEUR and SIESTA. Wannier90 is freely available under the GNU General Public License from

Virtual NanoLab
Virtual NanoLab is a graphical user interface that enables users to build geometries, set up calculations, read, and plot output results produced by Atomistix ToolKit, VASP, ABINIT, Quantum-Espresso, etc. It has an atomic 3D builder with a large structure database and set of tools that enables users to build complex nanostructures easily.
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