failed to converge for system with one lattice vector very long

Xiaoming Wang wxia... at
Mon Jan 22 23:35:39 UTC 2018


I found the SCF hard to converge for systems with one lattice vector very 
long. For example, my system is 15*15*100 (a*b*c) Ang, but still fully 
periodic. I could manage to get SCF easily converged by reducing the c. 
However, is there any strategy to get this extreme case work?

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