How to generate a mixed pseudopotential Objectives Generate a mixed pseudopotential to be used in the Virtual Crystal Approximation or in simulations at.

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How to generate a mixed pseudopotential Objectives Generate a mixed pseudopotential to be used in the Virtual Crystal Approximation or in simulations at constant electric displacement

Most important reference

How to compile the code to run the pseudopotential mixer The code is included in the Siesta distribution, within the Util/VCA directory Assuming we are in the directory where the Siesta sources are stored, simply It will use the same arch.make file as for the compilation of S IESTA (no need to copy it again to the Util/VCA directory) This will generate two executable files: mixps (program to mix pseudopotentials) fractional (program that multiplies the strength of a pseudopotential by a given fraction)

How to mix two pseudopotentials Create a new directory in the directory where you generate your pseudopotentials Copy there the two pseudos you want to mix (in this example, O and F) Labels of the two atoms involved Mixing parameter: In this example 90% of the first atom 10% of the second atom

Output of the mixing of the pseudopotential Labels of the two atoms involved Mixing parameter: In this example 90% of the first atom 10% of the second atom New files: OF psfPseudopotential file with the mixture of the two pseudos Name of the mixed file: Symbols of the two original pseudopotentials, followed by the mixing parameter (up to five decimal places) OF synth Bloch “SyntheticAtoms” to be used in Siesta %block SyntheticAtoms %endblock SyntheticAtoms MIXLABEL Final label used In this particular example a virtual with a charge of 6.1 electrons is generated 0.9 * 6 (electrons in O) + 0.1*7 (electrons in F) = 6,1 electrons in the Virtual Atom 2.0 electrons in the s chanel and 4.1 electrons in the p channel

Some notes on the mixed pseudopotentials The basis set is generated by Siesta using the mixed pseudopotential (no mixing of the basis set has been implemented). To see how to generate a basis set for a mixed atom, see the Tutorial “How to run with a finite constraint electric displacement” Once S IESTA reads the new mixed pseudopotential, it proceeds as usual, and generates: - the local part of the pseudopotential - the Kleinman-Bylander projectors - the basis set Those quantities are not a true mix of the corresponding quantities of the individual atoms.

Uses of the Virtual Crystal Approximation To study substitutional disorder To perform calculations at constrained electric displacement see the Tutorial “How to run with a finite constraint electric displacement”