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Ab initio Calculations Using Wien2k Code

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How to calculate the Phonon Band Structure using the Phonopy code Phonopy Code

How to calculate the Phonon Band Structure using the Phonopy code

Abderrahmane REGGAD 16:07:00

Phonopy code is developped to calculate the phonon and thermal properties plus some other functionalities. To install the code click on the followi…

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How to install Phonopy Code to calculate Phonon and Thermal properties Thermal Calculations

How to install Phonopy Code to calculate Phonon and Thermal properties

Abderrahmane REGGAD 12:55:00

Phonopy code is developped to calculate the phonon and thermal properties plus some other functionalities. To install the code we need to use th…

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How to determine all the different configurations when doing alloying or doping Doping and Alloying Calculations

How to determine all the different configurations when doing alloying or doping

Abderrahmane REGGAD 00:58:00

When we want to do alloying by substituting atoms by other atoms we find that there will be many configurations  of substitutions which lead to …

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How to create the structure of 14 atom nanoparticle Non Bulk Structures

How to create the structure of 14 atom nanoparticle

Abderrahmane REGGAD 15:02:00

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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Tutorial 5: Weyl points characterization in TaAs Polarization Calculations

Tutorial 5: Weyl points characterization in TaAs

Abderrahmane REGGAD 00:26:00

In this tutorial, we calculate the chirality of Weyl points (using WIEN2K density functional package) pr…

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Tutorial 4: Polarization in GaN Polarization Calculations

Tutorial 4: Polarization in GaN

Abderrahmane REGGAD 00:24:00

Here we compute the polarization difference between wurtzite (W) and zinc-blende (ZB) structure of GaN. T…

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Tutorial 3: Non orthogonal lattice vectors Polarization Calculations

Tutorial 3: Non orthogonal lattice vectors

Abderrahmane REGGAD 00:12:00

GaAs (2-atom basis) Here we perform calculation of a Born effective charge in GaAs. When lattice angles are not 90 deg, a complication arises d…

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How to study the effect of pressure on lattice parameters of orthorhombic structure based on the Murnagham equation Structural Calculations

How to study the effect of pressure on lattice parameters of orthorhombic structure based on the Murnagham equation

Abderrahmane REGGAD 15:51:00

To optimize the orthorhombic structure follow the procedure in the following link: https://wien2k-algerien1970.blogspot.com/2016/09/optimization-of…

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[Wien] mBJ+SOC Wien mailing list

[Wien] mBJ+SOC

Abderrahmane REGGAD 11:17:00

Wahid Kamal Tue, 14 Sep 2021 11:15:56 -0700 Dear Wien2k users, For mBJ+SOC calculation, should I start with a SOC calculation (with PBE) an…

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[Wien] Steps to perform volume optimization of orthorhombic structure Wien mailing list

[Wien] Steps to perform volume optimization of orthorhombic structure

Abderrahmane REGGAD 11:14:00

AJAY SINGH VERMA Thu, 30 Sep 2021 01:26:39 -0700 Dear Wien2k Users, I am performing volume optimization of orthorhombic structure. There ar…

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