[Wien] NOMAD and Wien2k

[Peter Blaha]

Well, I agree at present NOMAD (the "repository") might be useful for a 
"personal storage tool" (although any external 2TB harddisk will do this 
for 60 Euros) or as a "sharing tool" between 2 groups, if you tell your 
partner details how you uploaded the data, so that he can find "your" 
data easily.


Retrieving "real" information either from from these data or also from 
the "encyclopedia" seems difficult.
As a test I found eg. for Au in the repository calculations by 9 
different codes, but in the encyclopedia only results for 3 codes are 
listed (VASP, exciting and FHI-aims). It seems they only parse a few 
codes, the rest is only for repository and if I search for one compound, 
I would get usually hundreds of results, but don't know which one I 
should actually take.

PS: The DOS/bands problem could be circumvented if you "save_lapw 
-dos/-band/-eels/-optic/-xspec" with the same name as the scf run.

On 10/9/20 11:56 AM, Pavel Ondračka wrote:
> Dear Wien2k mailing list,
> 
> I'm experimenting with the NOMAD database (nomad-lab.eu) and since I
> remembered some old post from prof. Blaha on this topic, I just thought
> I would ask here for user experience, because so far its not really
> working that well for me.
> 
> So first of all the most annoying thing is that NOMAD detects two
> "mainfiles" per directory, specifically the scf and scf0 files, but as
> far as I can see it can't parse anything useful from the scf0 file (not
> even the potential). The main downside is that it thinks there are two
> calculations, while there is just one in fact and therefore creates lot
> of useless entries.
> 
> Another think which I'm not sure how to approach is what to do when the
> scf file is missing. I often do the main scf loop, than save_lapw to
> another directory and after that I generate a new denser k-grid (for
> DOS or optics) and just run lapw1, 2 and the tetra (or optic) or so on.
> In this case I don't have scf file in the directory with the DOS or
> optic calculations, but I would still like to upload this. The upload
> somehow works, because the scf0 file from the old run stays there, so
> at least NOMAD recognizes there are some Wien2k data, but it really
> can't parse anything from the scf0 file (and in general I think that
> using the scf0 file is a bug). I can make it somehow detect some
> metadata by artificially creating a new fake scf file by combining the
> old and new scfxxx files with cat... so that at least the NOMAD can
> detect the composition, potential and some other basic things, but this
> is clearly not optimal.
> 
> In general the NOMAD Wien2k parser cannot detect pretty much anything
> beyond maybe structure information, and I will try to report all this
> to the NOMAD developers to improve the parser, but I would be curious
> if someone here had some better experience or can share some tricks,
> how to make it work better for Wien2k with the current NOMAD state.
> 
> Best regards
> Pavel
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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