--Opium-- Pseudopotential generation project
Time 2020-09-18 19:04:48Web Name: --Opium-- Pseudopotential generation project
WebSite: http://opium.sourceforge.net
ID:51353
Keywords:
Pseudopotential,Opium,project,Description:
Disclaimer: Opium is distributedunder the GNU GeneralPublic Licence. Like most open source software, it is notguaranteed to be bug free. Use at your own risk and please report anybugs to the Opium mailinglist. Latest releaseVersion 4.1 - April 10, 2018View the 4.0 - 4.1 Changelog View the FULL Changelog Get the Emacs highlighting mode here The ab initio pseudopotential method is now a well established tool incondensed matter physics, computational chemistry and materialscience. At the present time there are a good number of codesavailable, both commercial and in the public domain, that performelectronic structure calculations of molecules and solids based on thepseudopotential scheme. The most important input information thatthese programs require are the pseudopotentials used in thecalculation. 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 statesGhost 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].TAGS:Pseudopotential Opium project
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