[Pw_forum] BFGS Relaxation

[Lorenzo Paulatto]

On Sunday, July 26, 2015 09:50:20 PM ashkan shekaari wrote:
> Dear kanak
> Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc.

Dear Ashkan,
this is not the first time that I see you giving this advice. Do you have any 
specific reason for choosing a factor 5?
Kanak only has norm-conserving pseudos, which normally do not require any more 
than the default value: ecutrho=4*ecutwfc. Using 5 instead of 4 would require 
an interpolation at every scf step, which takes cpu time and memory.

> Set mixing mode local TF because of inhomogenity.
> Set conv thr of order 10^-9set dt= 20

dt is not used by BFGS

kind regards

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Dr. Lorenzo Paulatto
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