[gpaw-users] Convergence issue with mBEEF
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Thu Nov 27 11:44:58 CET 2014
On 11/26/2014 04:53 PM, Jess Wellendorff wrote:
>
> On 11/26/2014 03:53 PM, Jens Jørgen Mortensen wrote:
>> On 11/25/2014 10:44 PM, Jess Wellendorff wrote:
>>> Marcin: The mBEEf functional was fitted on PBEsol electron densities
>>> obtained using rather tight SCF criteria. I think something else
>>> must be the root cause of this issue. Perhaps GPAW does not supply
>>> LibXC with sufficiently accurate kinetic energy densities?
>>>
>>> Monish: Honestly, I believe the only solution to your problem is to
>>> lower the SCF convergence criteria, perhaps even completely
>>> eliminate them for the eigenstates and rely only on density and
>>> energy criteria. I have successfully used this approach. It is not
>>> pretty, but it works :)
>>>
>>> If you take a look at the mBEEF test script (gpaw/test/mbeef.py),
>>> the SCF criteria for very quick molecular calculatios are set to
>>> {'eigenstates':1.e+2, 'density':1.e-2, 'energy':1.e-4}. These are
>>> bullet-proof settings for a simple test. In general, the density and
>>> energy criteria can probably be tightened more. Also, I would expect
>>> the eigenstate issue to be much less pronounced in bulk calculations.
>>
>> What is it that makes mBEEF so special? I'm struggling with a test
>> calculation for a nitrogen atom (not mBEEF, but mBEEF-vdW) and I can
>> also not converge the eigenstates. Strange thing is that TPSS works
>> fine.
> JJ: I don't get it, you're saying that this is not an issue with TPSS?
> I think it certainly am, it's an issue for all the metaGGAs. Here is
> my GPAW output for TPSS and the N2 molecule:
Yes, but try with eigensolver='rmm-diis' - then TPSS-N2 converges
nicely, but mBEEF-vdW does not?
Jens Jørgen
> ******************************
> Number of Valence Electrons: 10
> log10-error: Total Iterations:
> Time WFS Density Energy Fermi Poisson
> iter: 1 08:50:39 -0.44 -20.362686 0 17
> iter: 2 08:50:39 -1.11 -20.364991 0
> iter: 3 08:50:39 -1.11 -20.363382 0
> iter: 4 08:50:41 -1.26 -2.29 -20.362235 0 5
> iter: 5 08:50:44 -1.12 -2.41 -20.361605 0 6
> iter: 6 08:50:46 -0.89 -3.32 -20.359967 0 3
> iter: 7 08:50:49 -0.94 -3.49 -20.360150 0 3
> iter: 8 08:50:51 -0.92 -3.73 -20.360137 0 3
> iter: 9 08:50:53 -0.92 -4.37 -20.360187 0 2
> iter: 10 08:50:55 -0.92 -4.55 -20.360091 0 1
> iter: 11 08:50:58 -0.92 -4.73 -20.360269 0 1
> iter: 12 08:51:00 -0.92 -4.80 -20.360286 0 1
> iter: 13 08:51:03 -0.92 -4.94 -20.360311 0 1
> iter: 14 08:51:06 -0.92 -5.10 -20.360363 0 1
> iter: 15 08:51:08 -0.92 -5.96 -20.360300 0 1
> iter: 16 08:51:10 -0.92 -6.44 -20.360284 0 1
> iter: 17 08:51:13 -0.92 -6.60 -20.360280 0 1
> iter: 18 08:51:15 -0.92 -6.73 -20.360281 0 1
> iter: 19 08:51:17 -0.92 -6.83 -20.360281 0 1
> iter: 20 08:51:20 -0.92 -6.92 -20.360281 0 1
> iter: 21 08:51:22 -0.92 -7.11 -20.360281 0 1
> iter: 22 08:51:24 -0.92 -7.27 -20.360280 0 1
> iter: 23 08:51:26 -0.92 -7.59 -20.360280 0 1
> iter: 24 08:51:29 -0.92 -7.88 -20.360281 0 1
> iter: 25 08:51:31 -0.92 -7.99 -20.360281 0 1
> iter: 26 08:51:33 -0.92 -8.08 -20.360281 0 1
> iter: 27 08:51:35 -0.92 -8.59 -20.360281 0 1
> iter: 28 08:51:38 -0.92 -8.83 -20.360281 0 1
> iter: 29 08:51:40 -0.92 -8.99 -20.360281 0 1
> iter: 30 08:51:42 -0.92 -9.40 -20.360281 0 1
> iter: 31 08:51:44 -0.92 -9.60 -20.360281 0 1
> iter: 32 08:51:47 -0.92 -9.80 -20.360281 0 1
> iter: 33 08:51:49 -0.92 -10.03 -20.360281 0 1
> iter: 34 08:51:51 -0.92 -10.18 -20.360281 0 1
> iter: 35 08:51:53 -0.92 -10.44 -20.360281 0 1
> iter: 36 08:51:56 -0.92 -10.62 -20.360281 0 1
> iter: 37 08:51:58 -0.92 -10.79 -20.360281 0 1
> iter: 38 08:52:00 -0.92 -10.96 -20.360281 0 1
> iter: 39 08:52:03 -0.92 -11.70 -20.360281 0 1
> iter: 40 08:52:06 -0.92 -11.86 -20.360281 0 1
> iter: 41 08:52:08 -0.92 -12.03 -20.360281 0 1
> iter: 42 08:52:11 -0.92 -12.33 -20.360281 0 1
> iter: 43 08:52:13 -0.92 -12.55 -20.360281 0 1
> iter: 44 08:52:15 -0.92 -13.25 -20.360281 0 1
> ******************************
>
> Best,
> Jess
>
>>
>> It helped a bit to use eigensolver='rmm-diis'.
>>
>> Jens Jørgen
>>
>>>
>>> Hope this helps.
>>> Best,
>>> Jess
>>>
>>> On 11/25/2014 06:53 PM, Marcin Dulak wrote:
>>>> 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
>>>>>> -----------------------------------------------------------------
>>>>>> _______________________________________________
>>>>>> gpaw-users mailing list
>>>>>> gpaw-users at listserv.fysik.dtu.dk
>>>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>>> _______________________________________________
>>>>> gpaw-users mailing list
>>>>> gpaw-users at listserv.fysik.dtu.dk
>>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>>>
>>>>>
>>>>
>>>>
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>
More information about the gpaw-users
mailing list