Anton F.

Dear developers! When trying to run a DFT+U calculation with type of double counting set to 3 (an interpolation between FLL and AFM) using Elk 8.5.10, it drops an error Error(writeinfo): dftu not defined: 3 Other types of double counting are running normally. Best regards, Anton F.

Hello, Roger, Did you relax the atomic positions for each unit cell volume? Ignoring this for the structures with internal degress of freedom may lead to such big difference in bulk modulus. Best regards, Anton.

Dear Zhiwei, I just have read about BandUP code (BandUP P. V. Medeiros, S. Stafstr¨om and J. Bj¨ork, Phys. Rev. B: Condens. Matter Mater. Phys., 2014, 89, 041407), which you can use for the band unfolding. I haven't tried it myself but maybe you will find it useful. Good luck, Anton F.

Hi, Malte, I think these peculiarities in your plot are related to the complicated nature of 5f states in actinides, which are believed to change their behavior from transition metals-like to rare earth metals-like exactly at Am - you can have a look at this review http://dx.doi.org/10.1103/RevModPhys.81.235 Actinides are also known to be systems, where SOC is important (because these are heavy elements and jj-type coupling dominates), so there is no wonder your scalar relativistic calculations and...

Dear Karima, I'm not an expert in this type of calculations, but you can have a look at the example located in \examples\magnetism\Fe-spiral-supercell folder. Best regrads, Anton F.

Hi, Oscar, If you have a single machine, you don't have to use MPI, just OpenMP parallelism, as far as I know, is required. Best regards, Anton.

Hi, did you consider the interstitial DOS printed to IDOS.OUT?

Hi, Of course, you should take the value of energy from the last iteration written to the INFO.OUT file. As for the volume, you should run several calculations with different scale for the lattice vectors. See examples\basic\Cu example. Best regards, Anton F.