[Wien] DOS for FSM calc - problem

I have a trouble to calculate the DOS for FSM calculation. I have  converged FSM=6.0\mu_B for GGA(PBE) of Co2FeSi using Wien2k 12.1. At the  end I …

[Wien] What is the significance of flat bands

Peter Blaha Sun, 26 Jul 2020 23:30:30 -0700   Also sir what is the significance of flat bands.   Peter Blaha Flat bands along Gamma-A (along kz)…

[Wien] Ghost band error in Na2O

shamik chakrabarti Mon, 25 May 2020 02:16:48 -0700 Dear Wien2k users, I have tried to simulate total energy of…

[Wien] Problem for the bandstructure with PBE+SOC

[Wien] Problem for the bandstructure with PBE+SOC Anupriya Nyayban Sat, 05 Jun 2021 01:13:23 -0700 Dear experts and users, I have calcu…

[Wien] how to increase the band gap with TB-MBJ or other potential

Sanjay Pachori Wed, 19 Aug 2020 20:50:19 -0700 Dear WIEN2K Users, Greetings! I am using WIEN2k_19.1. I have successfully completed SCF calcu…

How to calculate the effective mass using the mstar code

The mstar code allows to calculate the effective mass within DFT theory using a perturbation theory. To download the code developped by O. Rubel c…

How to Customize band structure plot in WIEN2k

Plotting Band structure and DOS (DFT) in the same graph using GNUPLOT

How to caculate DOS with spin orbit coupling (YSn3 example )

How to calcuate the Band Structure with TB-mBJ method using wien2k (command + gui)

The problem of the folding of the electronic bands in supercell calculations

Before talking about the ptoblem of the folding of the electronic bands which occurs when using supercell technique to do calculations for alloying, …

How to calculate the effective mass from the band structure ?

The analysis of the Electron Density of the compound Bi2S3 ( from my memoir of Magister)

The term "electron density" is used to express two different notions:  The first notion is “the point specific electronic charge”. Th…

The analysis of the Density of States of the compound Bi2S3 ( from my memoir of Magister)

The density of electronic states (DOS) quantifies the number of electronic states having a given energy in the material considered. In other words, …

The analysis of the Band Structure of the compound Bi2S3 ( from my memoir of Magister)

The set of curves En (k) constitutes the dispersion curves of the electrons in the crystal: also called band structure. In the same way that i…

The combination between GGA, GGA+U and mBJ-GGA to get good gap for insulator ?

[Wien] confusion with GGA+U and mbj shamik chakrabarti Sun, 08 Mar 2020 01:11:07 -0800 Dear Wien2k users, If s…

How to calculate the effective mass according to wien mailing list

Re: [Wien] effective masse Gavin Abo Tue, 18 Nov 2014 23:08:08 -0800 I haven't calculated the effective mass with WIEN2k, but my cur…

How to plot electron density using Vesta program?

There are many ways to plot electron density as it's mentioned at the following link: https://wien2k-algerien1970.blogspot.com/2019/01/how…

How To plot the Contour Plot of Electron Density?

After calculation the electron density using LAPW5, you will get a file case case.rho which will be used to get the contour plot or the 3D plot with…

How to determine the coordinates of the plane in calculation of the electron density

The following diagram explains how to determine the coordinates of the plane of projection accordinf to the coordinates of the unit cell for the pur…