Yunlong Wang posted a comment on discussion Elk Users

Thank you for your reply. I can be sure that this is not a mistake. I am studying the superconductivity of the structures at 1PPa pressure. These structures are the result of my full valence electron optimization using Castep on-the-fly pseudopotential.

Yunlong Wang modified a comment on discussion Elk Users

Yunlong Wang modified a comment on discussion Elk Users

Yunlong Wang posted a comment on discussion Elk Users

I want to know which tags can be used to modify the minimum linearisation energy

Yunlong Wang posted a comment on discussion Elk Users

Our work is very critical and the calculation is very simple. I hope someone can answer our question, which is conducive to the spread of ELK

Yunlong Wang posted a comment on discussion Elk Users

I want to ask if anyone can make a suggestion. The pressure of the structure is very high 250TPa, but I think it can be calculated

Yunlong Wang posted a comment on discussion Elk Users

Hello, I have the following problems when trying to calculate the electro-acoustic coupling and superconducting temperature of the very short distance structure. I have tried more dense k-point grid and rgkmax (maybe the setting is wrong), increased demaxbnd, and decreased the rmt of O.in, but this problem has not been solved. There will always be an error similar to the following Warning(occupy): minimum eigenvalue less than minimum linearisation energy : -15.01661790 -2.872800000 for s.c. loop...