[Wien] band structure of supercell

I used number 2 for line switch, the problem of my band structure is that in line 0 1 0.2 # jatom, jtype, size of heavier plotting when I change the jatom or jtype or size of heavior plotting, my band structure doesnt have any change and remain same as defult and s, p, d, f characters not be

[Wien] Calculation spin-orbit coupling with two different approach gives different results

Dear Prof. Blaha and wien2k users, I use wien2k version WIEN2k_14.1. Recently I did spin-orbit coupling calculation under GGA+U+SOC approximation with two different approaches- one starting from collinear ground state and another starting from scratch (random wavefunction). Two approaches

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

It is well know that GGA+U calculations can end up in different states (see previous posts). If you have used the same parameters, you should use the total energies of the two calculations and the one with lower energy should be the better one (but not necessarily the best !) In any case, I

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

Dear Prof. Blaha, Thank you very much for you reply on this. Actually I did relax the structure under GGA+U approximation. Then took two approaches. In one case I did SCF calculation under GGA+U with relaxed structure and added SOC afterthat. In other case I took relaxed structure and did

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

Let me add one small thing to what Peter said. Be careful to check that you truly have a converged density. It is possible for the scf iterations to converge to a trap where the density (:DIS etc) is converged but the orbital terms (:MVORD) are not self-consistent. I would estimate that for a

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

Dear Prof. Laurence Marks, Thank you very much for your suggestion. I just checked "grep :MVORD ". It gives :MVORD NDM 150 L1 2.800091E-06 % 5.2649E-02 when started from collinear ground state. Same estimate "grep :MVORD " gives :MVORD NDM 150 L1 1.028089E-05 % 1.3122E-01

Re: [Wien] (no subject)

I hope you have changed the "0" with the atom-number you want to emphasisze. And: For a large cell with rather delocalized electrons it might be that you have to enlarge the size parameter considerable. Try, just for fun, 0.2 --> 5.0 and check if you see anything. PS: I assume, that x

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

With those values of :MVORD you are "OK", it is self-consistent. As my email said large percentage values are an indication of convergence to a trap. On Mon, Nov 23, 2015 at 8:26 AM, Santu Baidya wrote: > Dear Prof. Laurence Marks, > > Thank you very much for your

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

Dear Prof. Laurence Marks, Thank you very much for your reply. So at the end I would like to ask you that in my cases :MVORD are less than 1%. So I have to choose lowest energy case. Thanking you and with regards, Santu Baidya On 23 November 2015 at 20:33, Laurence Marks