[Wien] HDLO and LVNS

[pieper]

High Pablo,

I think there is a reasonable amount of information in the UG, including 
a citation for further reading (which I never followed):

UG Version 17.1, ch. 7.5, first par.:

When adding such LOs, make sure their E-parameters are far away from 
each other (typically at least 1 Ry, often 2.4 Ry), otherwise ghostbands 
may occur. In addition (or sometimes, alternatively) a second-derivative 
(HDLO) LO for improved E-linearization of valence bands (in particular 
for d and f-states and large RMTs)[Karsai et al., 2017] can be defined.

So, HD indeed stands for 'higher derivative' in general, and in Wien2k 
2nd derivatives are implemented.

Furthermore, see the 'Interpretive comments' for case.in1 in the UG, 
there especially the comments on NAPWL.

Maybe you also want to note that there is a warning in the OPTICS 
section that HDLO's are not supported in that package.

Best regards,

Martin Pieper

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 12.11.2017 23:46, schrieb delamora:
> Thank you, but I think that the usersguide should have a minimal
> explanation, for example, the two lines that you wrote.
> 
> -------------------------
> 
> DE: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Gavin
> Abo <gsabo at crimson.ua.edu>
> ENVIADO: domingo, 12 de noviembre de 2017 12:57 p. m.
> PARA: wien at zeus.theochem.tuwien.ac.at
> ASUNTO: Re: [Wien] HDLO and LVNS
> 
> I believe HD stands for high derivative.  See where it says high
> derivative LO (HDLO) in the Computer Physics Communications Vol. 220
> p. 230 (2017) article:
> 
> https://doi.org/10.1016/j.cpc.2017.07.008
> 
> On 11/12/2017 8:22 AM, delamora wrote:
> 
>> Dear Peter Blaha,
>> In the 17.1 version the HDLO and LVNS appear;
>> atom 1 has a large sphere , consider setting HDLOs and/or
>> larger LVNS
>> I searched in the usersguide and I did not find much information;
>> For LVNS there is no explanation, all I found is in 5.1.3;
>> -lvns L -> in batch mode: LVNS_max (default: 4)
>> and for HDLO it is not clear what 'HD' stand for
>> 
>> Cheers
>> 
>> Pablo de la Mora
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