Joel Davidsson

Dear all, Here is an update on my progress. Moving the 1s carbon state back to the core definitely helped with the convergence. To get better first and second density derivatives, I also had to reduce the Ni muffin tin radius to 1.9 and move the 3s to the valence. With this, I was able to converge to rgkmax 8, lmaxapw 11, and gmaxvr 22 and still have smooth derivatives. After that, I tested adding demaxbnd 4 and isgkmax -3 but it didn't seem to reduce the linearisation errors, although I only run...

Dear Micheal, I moved the 1s Carbon back to the core, added demaxbnd 4, and isgkmax -3 and I got it to converge for rgkmax 5, lmaxapw 8, and gmaxvr 16. This reduced the number of linearisation error from 16 to 2. I have attached the INFO.OUT and LINENGY.OUT. I still get rapid oscillating first and second density derivatives. I am running a higher convergence with rgkmax 8, lmaxapw 11, and gmaxvr 22 to see if it helps. Or is there something else I should do? Best, Joel

Dear Micheal, Thank you for your input. I will try the changes you suggested and report what happens. I have also attached the INFO.OUT and LINENGY.OUT for both the lower convergence (rgkmax 5, lmaxapw 8, and gmaxvr 16 named low) and for the higher convergence (rgkmax 8, lmaxapw 11, and gmaxvr 22 named high). The higher convergence started from the lower STATE.OUT. Best, Joel

Dear all, I have been trying to convergence a slab of 7 layers of Ni with 1 layer of graphene. The same structure as described in this paper. In my first attempt, it did not converge at all. After moving some electrons from core to valence and lowering the convergence settings, I got it to converge and it looks reasonable. But when I increase the convergence parameters (rgkmax, lmaxapw, gmaxvr) to make sure I found the correct minima, the first and second derivative of the density starts to rapidly...

Dear Lars and Olga, Thank you for your response, it was very helpful. I think I have sorted it about now. I added rgkmax=10, lmaxapw=13 and gmaxvr=25 to elk.in file and modified the specie file as Olga recommend. I check the EVALCORE and found n = 2, l = 0, k = 1 : -3.483455883. I rounded this down and added it to the species file: 'Al' : spsymb 'aluminium' : spname -13.0000 : spzn 49184.33492 : spmass 0.554700E-06 1.6000 55.3437 1000 : sprmin, rmt, sprmax, nrmt 6 : spnst 1 0 1 2.00000 T : spn, spl,...

Dear Micheal, I now realize that it could be difficult for you to determine if the core leakage is small enough. I did some further tests to see if I could reduce the core leakage. If I move one electron from the core to valance, ie., change spcore from T to F in the species file, I could reduce the core leakage to (0.1332267630E-14) witch is insignificant but the discontinuity is still there. More worrying is that the ELF plot now changes a lot. With the old spcore setting (Al_elf_mt_2.2.pdf) ELF...

Dear Micheal, Thank you for a fast answer. When I changed the muffin-tin for Al from 2.2 to 1.8 the core leakage changed from 11.27573445 (0.5040354900E-03) to 10.60729312 (0.3984359176E-02). Is this still considered small? I calculated a ELF plot and when I change the muffin tin from 2.2 to 1.8 the discontinuity between muffin-tin and the interstial region gets larger, see attached plots. Is there any way to reduce this discontinuity? Best, Joel

Dear all, I am running calculations in ELK and I like to reduce the muffin-tin radius for a species file. What other parameters would I need to change in order to compensate this change? and in what range? Best regards, Joel