[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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