[Pw_forum] el-phon calculation lambda convergence
bahadir
bahadira at buffalo.edu
Mon Feb 20 05:48:09 CET 2012
hi
i am doing electron phonon calculations and Tc. i slowly increase the
k-grid and q-grid as must as i can afford and try to converge lambda. i
wonder what is the convergence level for lambda value? what should the
difference in lambda values be to consider lambda as converged?
typical lambda values for degauss 0.005~0.05 below:
1.16890
0.80866
0.72623
0.69491
0.67781
0.66805
0.66393
0.66451
0.66891
0.67648
should i go further increasing grid or is it converged at 6th value 0.66~
thank you
Bahadir Altintas,PhD
SUNY Buffalo,NY
Dept. of Chemistry
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