DFT-U Calculations
Calculating the effective U in APW methods. NiO
Georg K. H. Madsen and Pavel Nov ́ak (Dated: June 19, 2007) The following is an example of how to calculate the effective U following t…
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Wien2k
auto_dos: Automatically parse a WIEN2k QTL file to calculate Density of States and XSPEC output.
auto_dos ======== Automatically parse a WIEN2k QTL file to calculate Density of States and XSPEC output. auto_dos_new.py Script 0.3 Originally…
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Wien2k
runwien: A text-based interface for WIEN2k.
Overview -------- Runwien.awk is a text-based interface to the WIEN2k FPLAPW calculation package. This work was born out of the necessity of an e…
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Wien2k
Colorful band structures with Wien2k
http://eassmann.github.io/prima.py/ prima.py 0.3 USAGE This is a wrapper script for Maurits Haverkort's SpaghettiPrimavera.f90 . It…
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Wien2k
Wien2TRIQS interface to Wien2k
Copyright (C) 2011-2013, M. Aichhorn, L. Pourovskii, V. Vildosola and C. Martins 1. Documentation You will find the documentation of this applicat…
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Wien mailing list
To know the utility of the method " mbj+U" read the reply of Dr Peter Blaha
Re: [Wien] Regarding mBJ plus U Peter Blaha Tue, 08 Mar 2016 21:29:03 -0800 mBJ works very well for bandgaps of s,p and even …
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Elastic Calculations
How to install ElaStic 1.0 for WIEN2k
Rostam Golesorkhtabar 1. In a terminal, change to the home directory: $ cd ~ ($ means a bash shell in a terminal) 2. Download the ElaStic 1.0…
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Wien mailing list
What are the atomic positions of the antiferromagnetic structure of the NiS comopund
[Wien] What are the atomic positions of the antiferromagnetic structure of the NiS compund ABDERRAHMANE REGGAD Sun, 06 Mar 2016 12:38:57 -0…
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Wien mailing list
wien mailig list
To go to the home page of wien mailig list click on the link below: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Read more![[Wien] What's the crystal structure of NaCl in antiferromagnetic calculation](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEhMAjKxbt4jWlbBcWgWKTYBYrdSeuU1aDlrYDbfa_hS-KZQYLIz9Zu9MF9Cz2LrljBMPwRrYiFiIe0li6Fu0OOgHCdketA3cHkEo5vxNgaap7uNVQIv18NRZB5_sLxQb6bi_V_Ny3DsGOk/w640/wien.png)
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[Wien] What's the crystal structure of NaCl in antiferromagnetic calculation
Abed Reg Sat, 29 Nov 2014 13:08:47 -0800 Dear Wien2k users To do the antiferromagnetic calculation for the bcc Cr, we use the P cubic struc…
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Wien mailing list
From the wien mailing list : [Wien] AFM NiO wrong magnetic moment
From the wien mailing list : [Wien] AFM NiO wrong magnetic moment Marcus Ekholm Wed, 20 Nov 2013 05:11:55 -0800 Dear Wien2k experts, I use…
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Wien mailing list
The better method to do antiferromagnetic calculation is : spin-polarized wthout afm option.
From the wien mailing list : [Wien] Please help for AFM calculation Madhav Ghimire Sat, 5 May 2012 18:44:25 +0900 Dear all, I …
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Wien mailing list
[Wien] gap problem in GGA+ U calculation of AFM NiO
Question from wien mailing list Soumen Bag Mon, 28 Dec 2015 23:26:47 -0800 Dear User and expert, I am doing GGA+U calculation of AFM…
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Spin-Orbit Calculations
[Wien] GGA+SO for AFM NiO
The SO option is not supported by the afm option in antiferromagnetic calculation From wien mail list : [Wien] GGA+SO for AFM NiO bruce…
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Question in wien mail list about antiferromagnetic calculation
Murugan Sundareswari Thu, 30 Apr 2015 06:43:58 -0700 Dear wien 2k users I am working on the compound DyPdBi. this compound is anti ferro…
Read more![LDA+U: NiO: NaCl structure, A-type AFM along [111]](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgYHT5zuCd3c212SJHBf5vGlUsI5WzUq44G5lOTLURS-f3MTNr_pko0OlCiGzHEEH4MxlbTI4V-9VhBUzvtOQB6TAW3TT0aixEylxH0FkB46PAdmDeoXuYeid9TGNjXmsxGbNEtmyPoAlw/w640/AFM.png)
Spin-Orbit Calculations
LDA+U: NiO: NaCl structure, A-type AFM along [111]
R-cell: 5.605236 5.605236 27.459934 bohr 3 non-equivalent atoms: Ni1 (0,0,0), Ni2 (0.5,0.5,0.5), O ±(.25,.25,.25) (“add 2nd posit…
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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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![[Wien] Checking the effect of pressure on the bandstructure](https://4.bp.blogspot.com/-O3EpVMWcoKw/WxY6-6I4--I/AAAAAAAAB2s/KzC0FqUQtkMdw7VzT6oOR_8vbZO6EJc-ACK4BGAYYCw/w100/nth.png)
