JW

Great report! I have a question when comparing the MAE with GGA and LDA, did you use the same geometry?

Hi, In the following link you can find a helpful video tutorial https://www.youtube.com/channel/UChUDzUVwQ2Sx3_z-YGXzC1A Also, I recommend that you take a look at the examples included with the ELK.

Out-of-plane Enhanced Magnetic Anisotropy Energy in Nickel-Benzene Complexes Tomás Alonso-Lanza, Jhon W. González, Faustino Aguilera-Granja, Andrés Ayuela https://arxiv.org/abs/1710.07519 We herein investigate made of nickel atoms surrounded by benzene molecules and focus specifically on magnetic Ni3Bz3 molecule. By means of calculations including relativistic spin-orbit terms, we show that this molecule reveals a large magnetic anisotropy energy of approximately 8 meV, found with the easy axis out-of-plane...

Out-of-plane Enhanced Magnetic Anisotropy Energy in Nickel-Benzene Complexes Tomás Alonso-Lanza, Jhon W. González, Faustino Aguilera-Granja, Andrés Ayuela https://arxiv.org/abs/1710.07519 Organometallic complexes formed by transition metals clusters and benzene molecules have already been synthesized, and in selected cases display magnetic properties controlled by external magnetic fields. We herein investigate NinBzn complexes made of nickel atoms surrounded by benzene molecules and focus specifically...

There are problems with GGA and Spin-orbit. You can change to LDA (xctype = 3) or you can introduce with the new dncgga variable.

Non-Collinearity in Small Magnetic Cobalt-Benzene Molecules J. W. González, T. Alonso-Lanza,...

Hello everyone, For pedagogical reasons, I am trying to calculate the ground state...