Vasp 5.4.4 Manual

16.10.2020by

Latest stable release (5 March 2020): Wannier90 (v3.1.0) [gzipped-tar]

Please note that:

Features that will only be available in VASP.6.X. How to Install VASP: First install VASP. Workshops: The collection of workshops is a good place for the introduction to the basics of VASP. Lectures: The collection of lectures is a good place to start as well. Tutorials and Examples. Vienna Ab initio Simulation Package (VASP 5.4.1) Application Runtime Notes The Vienna Ab init io Simulation Package (VASP) is a computer program for atomic scale materials modeling, e.g. Electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

  • Wannier90 is released under the GNU General Public License (v2)
  • A summary of improvements may be found in CHANGE.log
  • Installation instructions may be found in README.install
  • The latest User Guide and Tutorial may be found here. They may also be found in the ‘doc’ directory of the current distribution.

For developers (GitHub)

Where the modules with '5.4.4' or '5.4.1' in their version strings are the builds of the pure MPI VASP codes, and the modules with '2018' or '2017' in their version strings are the builds of the hybrid MPI+OpenMP VASP codes, which are avaiblable to the NERSC VASP 5 users through the VASP.

The development of Wannier90 is managed on the Wannier developers GitHub site where you will find details of on-going developments, and how to contribute to Wannier90.

A new release of VASP, version 5.4.4.18Apr17, is available for download now (for all holders of a valid “VASP.5.2” license)! List of changes: We will not attempt to. Jul 03, 2017. vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 03 2017 17:00:58) complex POSCAR found type information on POSCAR O Si POSCAR found: 2 types and 243 ions LDA part: xc-table for Pade appr. Of Perdew WARNING: The GPU port of VASP has been extensively tested for.

Electronic Structure Codes

Wannier90 should be used in conjunction with an electronic structure code for calculating the eigenstates of the Hamiltonian operator. Currently, as far as we are aware, the following electronic structure codes interface to Wannier90:

  • Quantum ESPRESSO (PWscf) – stable versions of the interface to Wannier90 are available in the ‘pwscf’ directory of the distribution
  • Wien2k – using the wien2wannier interface
  • VASP – details can be found in the vasp manual
  • GPAW – see this tutorial
  • pySCF – using the pyWannier90 interface

Additional packages interfaced to Wannier90

  • EPW – An open-source F90/MPI code which calculates properties related to the electron-phonon interaction using density-functional perturbation theory (DFPT) and maximally-localised Wannier functions.
  • Gollum – A program written in Matlab that computes the electrical and thermal transport properties of multi-terminal nano-scale systems. The program can compute transport properties of either user-defined systems described by a tight-binding (or Huckel) Hamiltonian, or more material-specific properties of systems composed of real atoms described by DFT Hamiltonians.
  • NanoTCAD ViDES – An open-source Python code for simulating nanoscale devices through the self-consistent solution of the Poisson and the Schrodinger equations by means of the non-equilibrium Green’s function (NEGF) formalism.
  • Z2Pack – A tool for calculating topological invariants. The method is based on tracking the evolution of hybrid Wannier functions, which is equivalent to the computation of the Wilson loop.
  • WannierTools – An open-source software package for novel topological materials.
  • Sisl – An API for manipulating, constructing and creating tight-binding matrices in a standard and uniform way, which also provides an interface to the TBtrans code for large-scale NEGF transport calculations.
  • WannierBerri is a Python code for Wannier interpolation and tight-binding calculations of bandstructure, Berry curvature, orbital moment, as well as evaluating the Brillouin zone integrals (e.g., anomalous Hall effect). It is an alternative to postw90.x and features performance improvements and additional functionality.

Visualisation Programs

The following programs should be installed to visualise the output of Wannier90:

  • gnuplot is used to plot band structures. It is available for many operating systems and is often installed on unix/Linux distributions by default
  • XCrySDen is used to visualise crystal and molecular structures, Wannier functions and Fermi surfaces. It is available for Unix/Linux, Windows (using cygwin) and OSX. To correctly display files from Wannier90, use XCrySDen version 1.4 or later.
  • VESTA is another program that can be used to visualise structures and Wannier functions, in particular when outputted in Gaussian cube format.

MLWFs and the LAPW formalism

Vasp 5.4.4 Manual

Technical notes on the calculation of MLWF within the LAPW formalism are now available, courtesy of Prof. Michel Posternak [PDF].

Older versions of Wannier90

Previous releases of Wannier90 are tagged on the GitHub repository and are also provided below.

  • Wannier90 (v3.0.0), released 27 February 2019: [gzipped-tar]
  • Wannier90 (v2.1.0), released 13 January 2017: [gzipped-tar]
  • Wannier90 (v2.0.1), released 2 April 2015: [gzipped-tar]
  • Wannier90 (v2.0), released 2 October 2013: [gzipped-tar]
  • Wannier90 (v1.2), released 15 January 2010: [gzipped-tar]
  • Wannier90 (v1.1), released 21 December 2007: [gzipped-tar]
  • Wannier90 (v1.0.2), released 4 December 2006: [gzipped-tar]
  • Wannier90 (v1.0.1), released 17 May 2006: [gzipped-tar]
  • Wannier90 (v1.0), released 30 April 2006: [gzipped-tar]
  • 1Description
  • 3Documentation

Description

From the VASP homepage: The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

Vasp 6.1 Download

VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green's functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.

In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method.

To determine the electronic groundstate, VASP makes use of efficient iterative matrix diagonalisation techniques, like the residual minimisation method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle.

Versions

  • 5.3.5
  • 5.4.4

Authorized Users

  • VASP is available only to USF research groups that already have an existing VASP license.

Platforms

  • CIRCE cluster

Modules

  • apps/vasp/5.3.5
  • apps/vasp/5.4.4
  • apps/vasp/5.4.4_gpu

Running VASP on CIRCE

The VASP user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

  • Note on CIRCE: Make sure to run your jobs from your $WORK directory!
  • Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

VASP runs reasonably well on most types of hardware but its performance depends greatly upon the number of atoms in the system, the k-point configuration specified in the KPOINTS file, and the number of ionic or relaxation steps you specify in INCAR. For smaller systems with a small set of atoms and k-point configuration, Gigabit Ethernet is sufficient for communications, but for anything more involved, you will definitely want to use Myrinet or InfiniBand for an interconnect.

Various VASP binaries are available for use, based on what you need to do.

Please Note: The VASP GPU binaries can only be accessed by using a separate module (apps/vasp/5.4.4_gpu). This module will conflict with other VASP modules, and must be loaded without any other VASP versions, complier, or cuda modules. Everything needed for running the VASP GPU executables will be loaded using the vasp/5.4.4_gpu module. Please review our GPU Guide for details about running GPU jobs on the cluster via SLURM.

The VASP Manual - Vaspwiki
BinaryVersionInformation
vasp_std5.4.4Multiple k-point collinear calculations
vasp_ncl5.4.4non-collinear calculations, spin-orbit coupling
vasp_gam5.4.4gamma-point only
vasp_gpu5.4.4GPU enabled port of standard VASP
vasp_gpu_ncl5.4.4GPU enabled port of non-collinear version
Older VASP executables still in common use
vasp_so5.3.5non-collinear calculations, spin-orbit coupling
vasp_cd5.3.5charge density reduced in Z direction: half grid mode (-DNGZhalf)
vasp_gamma5.3.5𝛤-point only (-DwNGZhalf)
vasp_gamma_cd5.3.5𝛤-point only, half grid mode (-DwNGZhalf -DNGZhalf)
VASP with 3rd party add-ons
vasp_w905.3.5Wannier functions (-DVASP2WANNIER90)
VASP with VTST is only available for 5.3.3
vasp_vtst5.3.3transition state theory rate constants
vasp_vtst_dos5.3.3Bader volumes and corresponding density of states
  • Note: Make sure to run your job from your $WORK directory.

The following submit script is a good starting point for submitting VASP jobs:


Next, you can change to your job’s directory, and run the sbatch command to submit the job:

  • You can view the status of your job with the “squeue -u <username>” command

Documentation

Home Page, User Guides, and Manuals

  • VASP Home Page
  • VASP Manual
  • VASP Wiki
  • Wannier90 User Guide
      • /apps/wannier90/2.0.0/doc

Benchmarks, Known Tests, Examples, Tutorials, and Other Resources

Vasp 5.4.4 Manual Pdf

  • VASP Pseudo-Potential sets
    • /apps/vasp/common/pot
  • VASP vdw_kernel for the vdW-DF proposed by Dion et al.
    • /apps/vasp/5.3.3/vdw_kernel.bindat
      • Note: 5.3.3 only
  • VTST
    • http://theory.cm.utexas.edu/vtsttools/
      • Note: This code will only be run if IMAGES is set in the INCAR file, or if ICHAIN is set, to specify which method should be run.
  • DOS Projection in Bader Volumes
    • http://theory.cm.utexas.edu/vtsttools/dos/
      • Note: See “Calculation setup” and examples on the above site for more information

IMPORTANT INFORMATION

Please read carefully!

  1. This program is only available to members of the USF Laboratory for the study of Band Structures.
  2. Only certain members of the Band Structure Lab are authorized to contact VASP developers for assistance with problems.

HENCE, ALL SUPPORT REQUESTS MUST GO THROUGH RESEARCH COMPUTINGMouse game for mac. , unless you know you are one of these members.

Vasp Manual Pdf

More Job Information

See the following for more detailed job submission information:

Vasp5.4.4

Reporting Bugs

Report bugs with VASP to the IT Help Desk: [email protected]

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