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Disclaimer: Opium is distributed
under the GNU General
Public Licence. Like most open source software, it is not
guaranteed to be bug free. Use at your own risk and please report any
bugs to the Opium mailing
list.
Latest release
Version 4.1 - April 10, 2018
View the 4.0 -> 4.1 Changelog
View the FULL Changelog
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Scientific background / Features
The ab initio pseudopotential method is now a well established tool in
condensed matter physics, computational chemistry and material
science. At the present time there are a good number of codes
available, both commercial and in the public domain, that perform
electronic structure calculations of molecules and solids based on the
pseudopotential scheme. The most important input information that
these programs require are the pseudopotentials used in the
calculation.
Features included in the current release of Opium:
- Scalar-relativistic [1] and non-relativistic pseudopotential generation
- Ability to construct Optimized (RRKJ) [2] or Kerker [3] pseudopotentials
- Partial core correction of Louie, Froyen and Cohen [4]
- Can test and generate and test pseudopotentials that support semicore states
- Ghost state checking following the method suggested by Gonze, Stumpf, and Scheffler [5]
- Automatic plotting of wavefunctions, potentials, and density using xmgrace
- Implementation of the designed non-local potential approach of Ramer and Rappe [6].
Computational packages that are currently supported by Opium output formats
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