[gpaw-users] Generating a core-hole setup with generator2

[Jens Jørgen Mortensen]

On 03/24/2015 03:49 PM, Eric Hermes wrote:
> On 3/23/2015 8:38 PM, Marcin Dulak wrote:
>> On 03/23/2015 11:44 PM, Eric Hermes wrote:
>>>
>>> On 3/23/2015 5:21 PM, Marcin Dulak wrote:
>>>> On 03/23/2015 10:37 PM, Eric Hermes wrote:
>>>> > Marcin,
>>>> >
>>>> > Is there an optimized dataset for ruthenium? I wish to benchmark my
>>>> > methodology against a literature result, and the paper to which I am
>>>> > comparing is studying oxygen-covered ruthenium. If there isn't an
>>>> > optimized dataset, do you believe it is safe to use the old 
>>>> generator
>>>> > for the time being?
>>>> the Ru from the gpaw-setups version 0.9 (the semicore one) is fine for
>>>> the ground state, see for example:
>>>> http://listserv.fysik.dtu.dk/pipermail/gpaw-users/2014-November/003097.html 
>>>>
>>>> If you have any curious results please share with us.
>>>>
>>>> Best regards,
>>>>
>>>> Marcin
>>> I wish to ensure that I'm doing the same thing for both of my 
>>> systems. If a core-hole setup for ruthenium generated by the old 
>>> generator produces results that are consistent with the prior work 
>>> to which I am comparing (in which all-electron FP-LAPW calculations 
>>> are used), that does not necessarily indicate to me that I can 
>>> achieve the same accuracy with generator2 and palladium. To that 
>>> end, I would like to use either the old generator for everything, or 
>>> generator2 for everything. Which if these two approaches would you 
>>> find the most trustworthy?
>>>
>> JJ mentioned that generator2 may not be usable for core-hole setups.
>>
> What do you mean by this?

The good old generator.py will write the core orbital to the XML file so 
that GPAW can read it and calculate the needed oscillator strength 
integrals:

     https://wiki.fysik.dtu.dk/gpaw/tutorials/xas/xas.html

The new (and still not production-ready) generator2.py does not do that yet.

Jens Jørgen

> The only reason I am generating ground-state setups is so that I can 
> guarantee that the ground-state and core-hole setups are as similar as 
> possible. If the core-hole setups that generator2 produces are not 
> trustworthy, then I will need to use the old generator.
>> Comparing the 0.9 semi-core datasets and the generator2 ones:
>> it seems that we are getting better datasets from generator2 so it 
>> would be better to use it.
>> In case you want to try a Ru and O from generator2, in addition to 
>> Pd, here they are:
>> python -c "from gpaw.atom.generator2 import main as g; g(['Ru', '-f', 
>> 'PBE', '-s', '-P', '4s,5s,4p,5p,4d,0.2d,F', '-r', '2.36,2.2,2.31', 
>> '-0', '5,2.09', '-pl', 'spdfg,-1.5:1.5:0.01'])"
>> python -c "from gpaw.atom.generator2 import main as g; g(['O', '-f', 
>> 'PBE', '-s', '-P', '2s,0.9s,2p,0.4p,0.5d,1.0d', '-r', 
>> '1.24,1.3,1.3,1.3,1.3', '-0', '5,0.72', '-pl', 'spdfg,-1.5:1.5:0.01'])"
>>
>> I'm reporting this a bit "under a table" but we are not ready to make 
>> the final parameters and the method of obtaining them public.
>> I would use datasets 0.9 if they work for you because if you publish 
>> anything you can refer to them,
>> and the generator2 can change any day making your results 
>> non-reproducible.
> I appreciate that you are sharing this as-of-yet unpublished 
> information. Though, given the WIP nature of generator2 datasets, I 
> may wish to use the old generator simply to ensure that my results are 
> publishable. Also given this fact, it would seem that it might be 
> premature to consider the old generator and gpaw-setup obsolete. I was 
> under the false impression that generator2 was the production-ready 
> replacement for gpaw-setup, based on previous posts to this mailing 
> list. Please correct me if I am misunderstanding something.
>
> Thanks,
> Eric
>>
>> On the other hand if we receive now any input about the generator2 
>> datasets not performing well enough
>> we can still try to fix them.
>>
>> Best regards,
>>
>> Marcin
>>
>>> Eric Hermes
>>>
>>>
>>
>>
>