[QE-users] relax : convergence NOT achieved after 80 iterations: stopping

[Lucian D. Filip]

here is the problem! you told QE to only do 80 iterations in a scf step. 
After the 80 iterations there was no convergence and the calculation 
stopped. If you want it to continue to the next step and let QE move the 
atoms even if the first scf iteration did not converge you should use 
the following flag together with the electron_maxstep:

scf_must_converge = .false.

-- 
*Dr. Lucian Dragos Filip*
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: lucian.filip at infim.ro
Website: https://lucianfilip.wordpress.com/
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