[Pw_forum] Convergence NOT achieved after 100 iterations

[stefano de gironcoli]

check the options in
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html

in particular electron_maxstep in electrons...

however... if a system requires more that 100 scf cycles... there is 
something wrong.

stefano




On 11/06/2013 05:16 PM, okoyecmi at yahoo.com wrote:
> Dear all,
>   Please may I know how to increase the maximum number of iterations above 100.
> Thanks
> Chukwuemeka Okoye
> Sent from my BlackBerry wireless device from MTN
>
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