[Pw_forum] DC & BEC
akohlmey at gmail.com
Tue Feb 28 02:26:51 CET 2012
On Mon, Feb 27, 2012 at 8:19 PM, Suza W <suza.rri at gmail.com> wrote:
> 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.
have you considered asking the VASP folks?
it is their job to fix VASP, is it not?
> 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>
>> 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,
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Dr. Axel Kohlmeyer
akohlmey at gmail.com http://goo.gl/1wk0
College of Science and Technology
Temple University, Philadelphia PA, USA.
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