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
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I looked at your elk.in. The lattice parameter is ~1.5 atomic units (i.e. ~0.8Angstrom) for a 2 atom unit-cell. I believe this is most likely a mistake and is the reason for the error message. Please note, as stated in the manual, all the inputs and outputs in the ELK code are in atomic units.
I also would like to mention that ELK is a community project, in that the code is distributed by the authors under GPL and has no monetary profit for anyone involved. The team of people answering questions on the forum are other users/contributors of the code, who have in past benefited from the forum. We are very thankful to everyone who contributes to solving problems on the forum. Most importantly it is done for sharing insights and contributing to the science globally and for no other reason.
Regards,
Sangeeta
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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.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
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 8
Then the task cannot be calculated
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
Last edit: Yunlong Wang 2023-01-19
I want to know which tags can be used to modify the minimum linearisation energy
Developers usually respond within few days or weeks. wait for the response.
Meanwhile you can search in the ELK forum for a previously asked similar question and act accordingly.
Dear Mr. Wang,
I looked at your elk.in. The lattice parameter is ~1.5 atomic units (i.e. ~0.8Angstrom) for a 2 atom unit-cell. I believe this is most likely a mistake and is the reason for the error message. Please note, as stated in the manual, all the inputs and outputs in the ELK code are in atomic units.
I also would like to mention that ELK is a community project, in that the code is distributed by the authors under GPL and has no monetary profit for anyone involved. The team of people answering questions on the forum are other users/contributors of the code, who have in past benefited from the forum. We are very thankful to everyone who contributes to solving problems on the forum. Most importantly it is done for sharing insights and contributing to the science globally and for no other reason.
Regards,
Sangeeta
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.