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Should the fine k-mesh and the fine q-mesh be commensurate?
Posted: Sun Jan 21, 2018 3:58 am
by AgentZero
Dear all,
As mentioned in the title, is fine k-mesh 30x30x30 with fine q-mesh 20x20x20 reasonable or not?
Best regards,
Miao Gao
Re: Should the fine k-mesh and the fine q-mesh be commensura
Posted: Sun Jan 21, 2018 10:55 am
by sponce
Dear Miao Gao,
In general, no they do not have to.
Notable exceptions: superconductivity (Eliashberg stuff) and iterative Boltzmann transport equation (mobility). The last one is not yet release (will be in March).
Best,
Samuel
Re: Should the fine k-mesh and the fine q-mesh be commensura
Posted: Sun Jan 21, 2018 2:43 pm
by AgentZero
Dear Samuel,
Thank you very much for your reply! In my understanding, if we only calculate the e-ph constant lambda, and
determine the superconducting Tc by Allen-Dynes formula, these two fine meshes could be uncommensurate. Am I right?
Best regards,
Miao Gao
Re: Should the fine k-mesh and the fine q-mesh be commensura
Posted: Wed Feb 07, 2018 9:33 pm
by Nandan
Hi,
I had a related question. For GaAs I have used two fine q-mesh grids: 1. 50x50x50 and 2. 80x80x80
keeping the fine k-grid the same (a path along L-G-X with 25000 points). But I get two different
results for Im(Sigma) as shown in the link below. They look similar but the magnitudes differ significantly.
http://www.mediafire.com/?f22v94bes7rwaAll other details of the calculation are identical including the machine on which the job was run.
Any idea why this is happening?
Thanks and regards,
Nandan.