K-doping of NaCl structure

We will study the doping (or alloying) of the NaCl compound with 25, 50 and 75 percentages. The crystal structure of undoped NaCl compound is as f…

How to calculate the effective mass according to the wien mailinglist

[Wien] Effective mass calculation Marcelo Barbosa   Thu, 16 Nov 2017 00:59:11 -0800 Dear Sirs, I’m having some trouble calculating the ef…

How to calculate the effective mass

This procedure is provided by our colleague  George Yumnam The procedure is as follows: Here is the process for calculating the effective m…

How to build the structure file of an alloy

Many compounds are in reallity alloys; so to bulid their structure file we need to bring the crystal structure of the parent compound and deri…

How to plot the band structure using the case.bands.agr file created by wien2k code with origin software

How to exploit the results of volume optimization

When we do a volume optimization we get a file named case.vol. Now we have two choices: Choice 1: ******** If we want to fit the resuls fo…