Muhammad Avicenna Naradipa

Hello everyone , I am planning to do some ELNES calculations of Mn-based perovskites, I checked out the example from elk-6.3.2 and I am not sure about a few things: To simulate the core-hole, I need to modify the species file by adding an extra nuclear charge. I checked the BN+ example and I also need to modify a lot more things like lorbe0, lorbdm, etc. I'm not sure how to modify these files, Is there a tool to generate this or a guide to create one? I am interested to calculate the L2,3 edge (so...

Hi Andrew, Thanks a lot for your help. I've run 1 layer and 2 layer hBN and they both converge well. Strangely, the 2 layer hBN converges significantly faster (around 30-40%) compared to the 1 layer hBN. Any particular reason for this? I was expecting that it would take longer to calculate knowing that the atoms are twice as much compared to the 1 layer hBN. Also, I have been calculating DFT+U on these calculations, but I cannot seem to nudge the optical band gap significantly. Details of this are...

Hi Makhlouf, I have apparently come across this problem as well. I see some changes in the optical spectra and density of states but the changes are very small. Strangely, I did my previous DFT+U calculation using slater parameters and everything worked well. Perhaps it has something to do with the automatic determination of Yukawa screening length? Can you try other inpdftu values? Best, Cenna

Dear Andrew, Thank you very much for you help and advice Andrew! I too tried to tinker with the regular parameters (broydpm, lmaxi, lmaxo, gmaxvr) but the closest I got was with very small k-point grid (4x4x1). This just gave me the 'minimum linearisation energy' error. I did get the 0.15 minimum energy without autolinegy turned on. The optical properties was rubbish though, just 1.000 and 0.000. I'll try to use your converged input file and see if I can improve it. Can I ask a few more questions:...

Hi All, I'm currently calculating optical properties (task 120,121) for monolayer & few layer hexagonal BN, but I can't seem to converge the ground state. I tried to run 3x3 slab but apparently this is too demanding for only 40 cores. So I'm only using default parameters, with primcell turned on (so the slab is only 1x1), and ~35 - 40 a.u. of vacuum. Unfortunately, even after 600+ iterations the calculation does not converge. TOTENERGY fluctuates around -150 to 150. Broyden mixing helped a bit, but...

Role of hybridization and on-site correlations in generating plasmons in strongly correlated La2CuO4 Muhammad Avicenna Naradipa, Paolo Emilio Trevisanutto, Teguh Citra Asmara, Muhammad Aziz Majidi, and Andrivo Rusydi Phys. Rev. B 101, 201102(R) – Published 5 May 2020 https://doi.org/10.1103/PhysRevB.101.201102

Dear All, I'm working on manuscript on my previous AFM calculations and one of the reviews commented on the way I set up the magnetic spins in bfcmt. The procedure I used is: 1. Set bfcmt in magnetic atoms to +/- 3.00 2. Set reducebf to 0.8 I've explained to them that the large spins are essentially to break up the spin symmetry and will eventually become infintesimal after more iterations (as this is the common procedure to speed up calculations from what I've gathered form the forums), but they...

Dear Lars, Woah silly me. Thanks for the heads up Lars. The code is running, but now I am stuck again at not finding linearization energies. Info(elk): current task : 2 Info(checkmt): reduced muffin-tin radius of species 1 (Cu) from 2.4000 to 2.2445 Info(checkmt): reduced muffin-tin radius of species 2 (Cl) from 2.2000 to 2.0575 Info(checkmt): reduced muffin-tin radius of species 3 (N) from 1.8000 to 0.4675 Info(checkmt): reduced muffin-tin radius of species 4 (C) from 1.8000 to 1.3116 Info(checkmt):...