Tutorials
How to do the minimizatipn of the internal parameters using the MSR1a method
To do that we use the example of the tetragonal structure of TiO2 - Create a new session and its corresponding directory. Generate the struc…
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Tutorials
How to do the minimizatipn of the internal parameters using the PORT method
To do that we use the example of the tetragonal structure of TiO2 - Create a new session and its corresponding directory. Generate the s…
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Tutorials
Hybrid-DFT calculation using YS-PBE0 method
From the exercise 05 : http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf To do an hybrid-dft calculatio…
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mBJ Calculation
The band gap problem: the accuracy of the Wien2k code confronted.
Abstract: This paper is a continuation of our detailed study [Phys. Rev. B 86, 195106 (2012)] of the performance of the recently proposed modifi…
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Tutorials
How to calculate the band gap using the TB-mBJ method
We will do the calculation of the exercice 05 in the link below: http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_…
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Video
How to do volume optimization of tetragonal structure with the package tetrag_ac_V6.2
The package works as in the following chart: To download the package click on the link below: http://www.4shared.com/archive/kiPFQ1nS…
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Tutorials
How to install and execute the classical version of BoltzTrap to calculate the transport properties
1) Download BoltzTraP.tar.bz2 from http://www.icams.de/content/?page_id=356 2) Change to and extract it in your home directory in a termina…
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Tutorials
Optimization of hexagonal and tetragonal structures using the 2Doptimize package of Jamal Morteza
The 2Doptimize package is developed by Jamal Morteza to optimize the hexagonal and tetragonal structures. The package allows to optimi…
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Tutorials
Optimization of the orthorhombic structure
The optimization of the orthorhombic structure is to optimize: - The ration b / a - The ration c / a - The volume There are many ways to…
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Tutorials
The full version of the convergence tests package
We present you the full version of the convergence tests package. This package allows us to do the optimization of the following paramete…
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Tutorials
A fortran program to fit the optimization results to the equation of Murnagham
The program is developped by Andrei Postnikov To download the program click on the link below: http://www.4shared.com/file/tN5tNIT8ba…
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Elastic Calculations
summarization of the calculation of the elastic properties using the 3 codes for the MgO example
We present here a summarization of the elastic properties calculated using the 3 codes and those brought from the exeperimental study First …
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Hello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences.
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