Hello,
I use elk 6.8.4 with dftu: 1 1.
I calculate the band structure of a material. All the physical parameters are identical. Only difference for the two calculations is the use of autolinengy. And the result of the two calculations are very different as seen in the attachments. And this occurs only for a specific U=7, J=0. Both calculations are convergent but with the same warning "Warning(linengy): could not find 1 linearisation energies in s.c. loop .." even in the last step.
I suspect that this is a bug of elk6.8.4.
The warning is your answer.
I assume your calculations converge to a wrong state where some linengies are not found.
If it is indeed so - the results are plane wrong and unusable.
See e.g. this thread, but also search this forum for the warning.
It has been discussed in many details before.
Best regards.
Andrew
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Hello,
I use elk 6.8.4 with dftu: 1 1.
I calculate the band structure of a material. All the physical parameters are identical. Only difference for the two calculations is the use of autolinengy. And the result of the two calculations are very different as seen in the attachments. And this occurs only for a specific U=7, J=0. Both calculations are convergent but with the same warning "Warning(linengy): could not find 1 linearisation energies in s.c. loop .." even in the last step.
I suspect that this is a bug of elk6.8.4.
Dear Yuan,
The warning is your answer.
I assume your calculations converge to a wrong state where some linengies are not found.
If it is indeed so - the results are plane wrong and unusable.
See e.g. this thread, but also search this forum for the warning.
It has been discussed in many details before.
Best regards.
Andrew