[Pw_forum] DC & BEC

[Axel Kohlmeyer]

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
> startingwfc
>  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?

axel.

>
>  Thanks and Regards,
>
>  Suza W
>  PhD Student
>  Department of Materials Science
>  Bangalore
>
>   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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-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.