[Wien] The problem for atomic forces in the supercells of lanthanides compounds

Dear colleagues, thank you all for your interest in my problem. L. Marks was absolutely right, and it was all my silly mistake that I had forgotten to switch the TOT mode to FOR in case.in2 (c) when I looked at the forces in the supercell after the density was converged. Thanks for the help.

Re: [Wien] The problem for atomic forces in the supercells of lanthanides compounds

3 Sept 2021 19:40, Artem Tarasov : > If we relax the slab of a cell with a period of 1x1 and a symmetry group of > P4mm, and then make a cell with a doubled lateral period of 2x2 from the > relaxed structure, ... > My calculation is a slab of CeB6 with symmetry P4mm What do you mean by "slab"?

Re: [Wien] The problem for atomic forces in the supercells of lanthanides compounds

You have to compare not just :FGL, but also other quantities like :MMI and :CTO and :QTL Maybe, in your supercell of a surface it max want to do some reconstruction, which is only possible in the larger cell. You may see some particular charge or magnetic (AFM ?) ordering and related to

Re: [Wien] The problem for atomic forces in the supercells of lanthanides compounds

Some comments: a) 99.999% probability that you messed something up when you created the supercell, or you have FOR in case.in2(c) in one case and not the other. b) Putting 4f into the core is at best dubious. What valence are you using, for instance Ce4+, Ce3+ or Ce0+ ? You are deciding what the

[Wien] The problem for atomic forces in the supercells of lanthanides compounds

Dear wien2k users, Recently, I have noticed a strange problem related to the forces inside the supercell for compounds containing 4f-atoms with 4f-states placed on the core level ("open core approximation" for Tb, Dy, Ho, Ce etc.). If we relax the slab of a cell with a period of 1x1 and a