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Electron phonon coupling elements for isolated molecule 
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Joined: Thu Nov 22, 2018 9:04 am
Posts: 1
University: NUS Singapore
Post Electron phonon coupling elements for isolated molecule
I want to obtain electron coupling matrix elements for an isolated molecule pyridine.
For this I have completed the scf & phonon calculations, followed by scf, nscf & epw (for epw, I use a Gamma point calculation).
In the epw calculation, I find that the code gets stuck after during the kgmap step and does not complete within a time period of 24 hours.

After using iverbosity = 1, I find that kmap first makes a list of 125 inequivalent folding G_0 vectors.
Then kgmap writes Progress kgmap: 1 -2 -2 -2 and writes:
***** -90 -6 -2
***** -92 -8 -4
***** -90 -6 -2 F
***** -90 -6 -1 F
***** -90 -6 0 F
***** -90 -6 1 F
***** -90 -6 2 F
***** -90 -5 -4 F
***** -90 -5 -3 F
***** -90 -5 -2 F
***** -90 -5 -1 F
***** -90 -5 0 F
***** -90 -5 1 F
which writes a lot of data, but does not finish in 24 hours.
Could you please help me sorting this problem out?

Kanchan


Tue Nov 27, 2018 6:54 am
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