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Ames Laboratory Software

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Thermophonon, Nikolai A. Zarkevich Dec 2014

Thermophonon, Nikolai A. Zarkevich

Ames Laboratory Software

ThermoPhonon is a stand-alone code, which can be integrated into other software packages. Typically, it is used together with a density functional theory (DFT) code (such as VASP, Wien2k, AbInit, SIESTA) and a phonon code (such as Phonopy or Phon). The workflow is the following.

  • Molecular dynamics (MD) in a supercell at a given temperature T is performed using another code. After sufficient equilibration, the output in the form of atomic positions and forces for a large number of selected MD steps is recorded into a file. If needed, one can modify this file by applying additional constraints, such as ...


Neb.F (Source Code), Nikolai A. Zarkevich, Duane D. Johnson Jun 2014

Neb.F (Source Code), Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Software

A nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex potential energy landscape, using either quantum electronic-structure or classical atomic potential methods. The Fortran module “NEB” contained in the downloadable file “neb.F” implements our C2-NEB algorithm. Our more stable and reliable C2-NEB code is modified from the single climbing image (C1-NEB) open-source code authored by G. Henkelman (U. Texas - Austin). C2-NEB code is implemented to replace NEB subroutine in the VASP plane-wave electronic-structure code (available at http://www.vasp.at/).