JW posted a comment on discussion Elk Users

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

JW posted a comment on discussion Elk Users

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.

JW modified a comment on discussion Elk Users

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...

JW posted a comment on discussion Elk Users

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...

JW modified a comment on discussion Elk Users

JW posted a comment on discussion Elk Users

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

JW posted a comment on discussion Elk Users

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

JW modified a comment on discussion Elk Users

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

JW modified a comment on discussion Elk Users

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

JW posted a comment on discussion Elk Users

Hello everyone, For pedagogical reasons, I am trying to calculate the spectrum of...

JW modified a comment on discussion Elk Users

Hi, This could be an effect of poor convergence. I suggest an increase in rgkmax...

JW posted a comment on discussion Elk Users

yeah, you're right. Mathematically they are equal except that one has computationally...

JW modified a comment on discussion Elk Users

Hi, This could be an effect of poor convergence. I suggest an increase in rgkmax...

Jhon W Gonzalez posted a comment on discussion Elk Users

Hi, This could be an effect of poor convergence. I suggest an increase in rgkmax...

Jhon W Gonzalez posted a comment on discussion Elk Users

Thank you very much for your reply. The problem arises when I consider Anti-ferromagnetic...

Jhon W Gonzalez posted a comment on discussion Elk Users

Hello, I'm trying to force a collinear calculation in a graphene ribbon -in the xy...