Re: [Wien] What's the difference between the spin-polarized and the non spin-polarized calculations

If you haven't already done so, I suggest looking at and comparing slides 76 and 77 in the WIEN2k presentation "Relativistic effects, non-collinear magnetism (NCM)", which can currently be found at http://www.wien2k.at/onlineworkshop/ Of note, "sp" should be added under the magnetic case on

[Wien] Parallel LAPW1 Error

Dear wien2k users and developers, I am facing an LAPW1 error while doing single point calculation. While initialize my calculation interactively I encounter with small G-max warning so I increased it to higher value. As the lapw1 crashed again and again at the very first step so I initialize

Re: [Wien] About the Ueff in the the SIC approximation

Of course one can use U and J, instead of an U_eff ~ U-J. But then you have 2 parameters Please restrict J to physical meaningful values (~ 1 eV). Am 18.10.2016 um 18:03 schrieb Hemza Kouarta: Hi, I m working on some correlated system based on iron, and I m varying the U with the SIC

[Wien] About the Ueff in the the SIC approximation

Hi, I m working on some correlated system based on iron, and I m varying the U with the SIC approximation. As I see the J is taken always 0,and Ueff equal to the U we take, but in the first test I did : if we take the same U with different J ,the results will be different (especially the

[Wien] What's the difference between the spin-polarized and the non spin-polarized calculations

Dear wien2k users I have checked many discussions about the difference between the SP and the non SP calculations and I didn't find a sufficient explanation that removes the ambiguity . So I want to know the difference between the 2 calculations at the level of imput and results for a non