Ab initio Calculations Using Wien2k Code

Showing posts with the label Non Bulk StructuresShow All

Non Bulk Structures

How to create the structure of 14 atom nanoparticle

Nanoparticle is a 3D particle which has dimension between 1 and 100 nanometers with different shapes like cubic. Even particle with less than 1 nm d…

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Rania Afif Wed, 22 Jul 2020 06:52:15 -0700 Dear users, I want to do superlattice calculations in wien2k. Is it possible? I am intending to cal…

Non Bulk Structures

Pocedure of our colleague Dr D. P. Rai Department of Physics, Pachhunga University College, Aizawl, 796001,India …

Non Bulk Structures

1) Open structureditor (octave) Octave 2) Create Surface 111 a) load struct file s = loadstructure "case.struct&…

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We present the vacancy isolated created in the FCC lattice of silicon Si. The original silicon unit cell consists of two atoms in FCC structu…

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[Wien] zigzag potential interpretation Stefaan Cottenier Tue, 02 Jan 2018 05:35:04 -0800 Dear wien2k mailing list, I know that the Ber…

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To learn how to study the Si 100 layer saturated with H check the following link: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg…