[Pw_forum] DC & BEC

Suza W suza.rri at gmail.com
Tue Feb 28 02:19:51 CET 2012

 Hello All,

 As Prof. Marzari mentioned in an earlier post (see below),
 some of the iterative algorithms used in VASP OR PWSCF may
 lead to an incorrect ground state. In PWSCF, this can be cured by
 using startingwfc="atomic+random". How this can be cured in VASP ?
 This will be indeed a great help if there is a remedy similar to
 also in VASP.

 I look forward to a helpful answer.

 Thanks and Regards,

 Suza W
 PhD Student
 Department of Materials Science

  On Thu, Dec 1, 2011 at 9:37 AM, Nicola Marzari <nicola.marzari at epfl.ch>wrote:

> slightly puzzling - one thing I recall is that these perovskites
> can reach an incorrect ground state where some of the higher
> occupied eigenstates have converged to even higher unoccupied
> states (this is in principle possible with some of the iterative
> algorithms used e.g. in PWSCF or VASP).
> This is typically cured by using startignwfc="atomic+random" -
> it looks like this has now become the default in pwscf, but depending on
> the version you use it might not have been the case.
> LEt us know,
>                        nicola
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