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

[Marcin Dulak]

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.

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.

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
>
>