Wien2k
QTL-B Error
In some cases (mostly when the spheres are extremely small or you have heavy elements ) it may even happen, that during the (first or later) scf-…
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Wien2k
Occurrence of ghostbands (From Wien Maillist )
Ghostbands occure for two reasons: a) the energy parameters are not set properly. This means most of the time that the wien2k-defaults for y…
Read more![[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEip1bE_wHGg2Wh1mzHm-8druR2bw9N-xU7_7z3bmT56BjVz09BR60XGkzRuXYahhn1Fs9xyoaWT7M2RGBK_CbNFNhaY7iXuMBpfZzqjR1vjqZ8ut-Yy8JW4V1FuPOhiK6EkmHR_aMBJRHy4/w640/dft%252Bu%252Bsoc.png)
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[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation
Bin Shao Thu, 21 Jan 2016 00:30:34 -0800 Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results wi…
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mBJ-U Calculation
Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation
Abstract: The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha (TB-mBJ) have at…
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mBJ-U Calculation
Another Procedure to calculate the Band Structure using the mbj+U+SO method
This is another procedure used by our colleague George Yumnam to calculate the band structure using the mBJ+U+SO method: init_lapw (with …
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The utility of the mBJ+U method ( From wien mailinglist )
Discussion: mBJ + U ？ (too old to reply) wanxiang feng 6 years ago Permalink Raw Message Dear Tran and Blaha, …
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Tutorials
How to apply the method mBJ+U for the example of NiO
PROCEDURE : Calculation of electronic ang magnetic properties of NiO using ************** methods: PBE, mBJ, mbj+U Input file s: *********…
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Spin-Orbit Calculations
Spin-orbit interaction (or “coupling”)
This interaction is weaker than the Coulomb interaction and is responsible for the fine-structure of atomic lines. How do we understand the spi…
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Wien2k
FULL-POTENTIAL, LINEARIZED AUGMENTED PLANE WAVE PROGRAMS FOR CRYSTALLINE SYSTEMS
P. BLAHA , K. SCHWARZ , and P. SORANTIN Institut für Technische Elektroche,nie, Technische Universität Wien, A-1060 WIEN, Austria and …
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Video
Spin-Orbit calculation for a non magnetic state ( The example of GaAs )
This titurial is prepared according to the video made by Mr Oleg Rubel one of the developpers of Wien2k We will mix between the w2web in…
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Video
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[Wien] Regarding mBJ- GGA calculation
Vijeta Singh Sun, 14 Jun 2015 05:44:38 -0700 Dear WIEN2k users I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA calculation…
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Spin-Orbit Calculations
[Wien] initso - convergence jump after reduction of symmetry
Vojtech Chlan Mon, 18 May 2015 04:37:13 -0700 Dear WIEN2k community, I am facing a problem with disturbance of convergence when the symmetr…
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[Wien] Reg:band structure with spin orbit coupling
bobli rekharam Sat, 3 Sep 2011 12:08:24 +0530 Dear users I have doubt regarding spin orbit coupling. I tried to plot the band structure with sp…
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[Wien] Reg: Difference in the total energy with and without including spin-orbit coupling
Peram sreenivasa reddy Wed, 18 May 2016 10:00:12 -0700 Dear WIEN2k, I am working on six cubic metallic systems. I did total energy calculations…
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Wien2k
Methods available in WIEN2k for the treatment of exchange and correlation effects
F. Tran Institute of Materials Chemistry Vienna University of Technology, A-1060 Vienna, Austria 23rd WIEN2k workshop, 4-7 June 2016, McM…
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Tutorials
Elastic constants calculation for α-Pt2Si step by step
Morteza Jamal (09.02.2013) α-Pt2Si compound is a test case for elastic constants calculation. It has tetragonal symmetry with space group I4/…
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Wien2k
Optimization Notes ( Minimization of atomic positions )
L. D. Marks , November 2004 1. Introduction Most of the more complicated structures have free internal structural parameters, which can e…
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Tutorials
Calculation of optical properties ( The case of TiC)
We will now detail the method used in the code WIEN2k helping us with the following figure: To represent the optical properties, it is…
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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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