[Pw_forum] Number of iterations

Paolo Giannozzi p.giannozzi at gmail.com
Wed Dec 14 22:08:51 CET 2016


On Wed, Dec 14, 2016 at 8:50 PM, fataneh bostan afroz
<fbostanafroz at gmail.com> wrote:

> I perform   calculation of 'vc-relax',  using GGA+U
> The calculation is cut after 8  iteration because of shortage of RAM

8 self-consistent iterations or 8 steps of variable-cell optimization?

> Can I determine  lower than 8  iteration for 'vc-relax',
> please guide me
> thank you
>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222



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