OPIUM - Pseudopotential Generation Project

OPIUM logo

OPIUM [1] is a program used to generate pseudopotentials for use in first-principles calculations. The current stable release is v4.1.0, which is available here.

At present, OPIUM is capable of the following:

  • Scalar-relativistic, fully-relativistic, and non-relativistic pseudopotential generation

  • Support for LDA, GGA, Hartree-Fock, hybrid [2], and range-separated hybrid [3] exchange-correlation (XC) functionals

  • Constructing Optimized [4] (RRKJ), Kerker [5], or Troullier-Martins [6] pseudopotentials

  • Partial core correction of Louie, Froyen and Cohen [7] and Fuchs and Scheffler [8]

  • Test and generate and test pseudopotentials that support semicore states

  • Augmentation operators for the designed non-local approach of Ramer and Rappe [9]

  • Ghost state checking following the method suggested by Gonze, Stumpf, and Scheffler [10]

  • Automatic plotting of wave functions, potentials, and density using xmgrace

OPIUM also supports the following output formats:

  • .upf - Quantum ESPRESSO

  • .recpot - CASTEP

  • .fhi - ABINIT, JDFTx

  • .ncpp - PWSCF

  • .pwf - Bh

  • .cpi - FHI98md

Legacy information regarding OPIUM can be found on the old sourceforge page.

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