[gpaw-users] Convergence issue with mBEEF

[Marcin Dulak]

On 11/25/2014 04:37 PM, Wellendorff, Jess wrote:
> Hi Monish, in my experience, the eigenstates can be hard to converge with metagga. Is this your problem?
i remember even with the older BEEF-vdW molecules are hard to converge.
Maybe this is due to loose SCF thresholds used when fitting the 
functional (was it the case also for mBEEF?),
so the resulting functional by design is not reaching a tight convergence.

Best regards,

Marcin
>
> Best,
> Jess
>
>
>> On Nov 25, 2014, at 14:48, mohnish pandey <mohnish.iitk at gmail.com> wrote:
>>
>> Dear all,
>>
>> I am trying to do some test calculations with mBEEF functional for some solids like ZnO. But I am facing difficulty in converging the calculations. I tried tweaking mixing, Fermi temperature etc, but it didn't help. Would really appreciate if somebody helps me out with the issue. Thanks a lot in advance.
>>
>> -- 
>> Regards,
>> Mohnish,
>> -----------------------------------------------------------------
>> Mohnish Pandey,
>> PhD Student,
>> Center for Atomic-scale Materials Design,
>> Department of Physics,
>> Technical University of Denmark
>> -----------------------------------------------------------------
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