[Pw_forum] convergence

[bhabya sahoo]

yes bhaba atomic reserch center ok i have to check the parameter

On Sun, Oct 23, 2011 at 12:12 PM, bhabya sahoo <bdslipun at gmail.com> wrote:

> shall i reduce to force con-thershold to 10^-2
>
>
> On Sat, Oct 22, 2011 at 2:36 AM, Emine Kucukbenli <kucukben at sissa.it>wrote:
>
>> Hello Bhabya Darsan,
>>
>> > but at the end the warning comes to reduce conv-threshold
>> > shall there may be some modification to the file
>>
>> Yes this is exactly the modification you need:
>> Reduce the convergence threshold conv_thr.
>> The force threshold you are using is the default 1d-3
>> You should not expect precise forces when the energy is calculated
>> almost within
>> the same precision.
>>
>> Also, this issue was previously discussed in the mailing list:
>> http://www.democritos.it/pipermail/pw_forum/2009-March/012104.html
>>
>> cheers
>> emine kucukbenli, phd student, sissa, italy
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111023/3a89d0ee/attachment.htm