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

[Marcin Dulak]

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
>
> Thanks,
> Eric Hermes
>
> On 3/20/2015 1:23 PM, Marcin Dulak wrote:
>> Hi,
>>
>> On 03/20/2015 04:50 PM, Eric Hermes wrote:
>>> Marcin,
>>>
>>> On 3/20/2015 6:56 AM, Marcin Dulak wrote:
>>>> Hi,
>>>>
>>>> On 03/19/2015 07:16 PM, Eric Hermes wrote:
>>>>> Hello,
>>>>>
>>>>> I am attempting to generate a setup for Pd with a core hole in the 
>>>>> 3d state using generator2. If I generate the setup with '-f PBE -w 
>>>>> -s Pd --core-hole 3d,1.0', several new additional bound states 
>>>>> appear that did not exist in the ground-state calculation (2 
>>>>> s-states, 2 p-states, and 3 d-states). Here is an example output 
>>>>> from this calculation:
>>>>> https://gist.github.com/ehermes/6c85184e16d43acb6992
>>>>>
>>>>> If I instead generate the setup by specifying the electron 
>>>>> configuration with '-C' (as [Ar] 3s2 3p6 3d9 4s2 4p6 4d10 5s1), I 
>>>>> receive no error and get what appears to be a working core-hole 
>>>>> setup for Pd. In addition, the total all-electron 
>>>>> scalar-relativistic energy difference between the ground state and 
>>>>> core-hole Pd atom is quite close to the experimental metallic Pd 
>>>>> 3d binding energy (334.2 eV vs ~335.2 eV). This indicates to me 
>>>>> that this procedure works. However, I am not using the 
>>>>> "--core-hole" argument to do this. Is what I am doing valid? 
>>>>> Here's the output file from the calculation I have described:
>>>>> https://gist.github.com/ehermes/3aec73bb427bbc6efe7c
>>>>>
>>>>> Also, I understand that the setups used for the ground state Pd 
>>>>> and core-excited Pd should be of comparable quality, and that the 
>>>>> best way to ensure this is to generate both setups as similarly as 
>>>>> possible. However, the default setup parameters for Pd in 
>>>>> generator2 do not seem to produce a good quality setup. While the 
>>>>> official setups produce lattice constants (3.946 for 10-electron 
>>>>> and 3.937 for 18-electron) that are in fairly good agreement with 
>>>>> an all-electron FP-LAPW calculation (3.948 angstrom), the default 
>>>>> Pd setup generated by generator2 predicts a lattice constant that 
>>>>> is more than 0.02 angstrom too large (3.972). If I use the cutoffs 
>>>>> from the official 10-electron setup ([2.3, 2.5, 2.2]) instead of 
>>>>> generator2's default cutoff (2.4), the lattice constant is in much 
>>>>> better agreement (3.958). As I am not an expert in generating 
>>>>> pseudopotentials, I wonder what the best procedure here is, and 
>>>>> how to best measure the quality of a setup. Any advice would be 
>>>>> appreciated.
>>>> i would not use the non-semicore datasets (that's how we call 
>>>> setups now) like Pd 10-electron anymore.
>>>> Most modern pseudopotentials (http://www.physics.rutgers.edu/gbrv/ 
>>>> http://fpmd.ucdavis.edu/qso/potentials/index.htm 
>>>> http://www.abinit.org/downloads/PAW2/OLD-VERSIONS/JTH-TABLE-0.1/index.html)
>>>> dropped the idea of non-semicore ones because they are more 
>>>> difficult to create.
>>>> We don't have a working 10-electron Pd in generator2 (yet?). The 
>>>> parameters for non-semicore datasets in generator2.py are just so 
>>>> there is something there - they are not meant to be used.
>>>> On the other hand we have an "optimized" version of 18-electron Pd:
>>>> python -c "from gpaw.atom.generator2 import main as g; g(['Pd', 
>>>> '-f', 'PBE', '-sw', '-P', '4s,5s,4p,5p,4d,0.5d,F', '-r', 
>>>> '1.98,2.5,2.05', '-0', '5,1.69', '-pl', 'spdfg,-1.5:1.5:0.01'])"
>>>> Try starting from the above.
>>>
>>> Where do those parameters come from? I do not see them in 
>>> generator2.py. How trustworthy are the default parameters in 
>>> generator2.py? Where can I find the dataset parameters for the 
>>> elements that have been "optimized"?
>> this is still work in progress, but we are "optimizing" all elements.
>>
>> Best regards,
>>
>> Marcin
>>>
>>>> Best regards,
>>>>
>>>> Marcin
>>>>>
>>>>> Thank you,
>>>>> Eric Hermes
>>>>>
>>>>
>>>>
>>>
>>
>