[Wien] how to set HDLO/LVNS value in batch mode

[Peter Blaha]

You don't need HDLOs for Cs.
This is more critical for 4f (5f) systems and maybe for elements with 
d-states, but not for sp-elements.

Used -lnvs 6 or 8 though !

On 06/19/2018 04:02 AM, Dr. K. C. Bhamu wrote:
> Thanks Gavin,
> 
> 
> I see, when I use -lnvs x (x=4 to 10 in the interval of 1) the 
> HDLO/lvns warning does not disappear.
> 
> 
> When I reduce rmt of Cs from 2.5 to 2.3 these warning goes but then this 
> small rmt will cost computational time.
> 
> 
> As per UG, I see how to add HDLO.
> 
> below is my case.int <http://case.int> file for the case and first two 
> atoms are Cs for which I am getting a warning:
> 
> ----------------------------case.in1 only for first two 
> atoms-------------------------------------------------------
> WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
>    7.00     10   6   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
> WF,V-NMT,lib,gridshape,hm/lm)
>    0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>   2    0.30     0.0000 CONT 1   >> As per UG, I can add HDLO here, i.e. 
> replace 1 by 2   (as HDLOs can be applied to only one state)
>   2   -5.08     0.0001 STOP 1
>   0    0.30     0.0000 CONT 1
>   0   -1.66     0.0010 CONT 1
>   1    0.30     0.0000 CONT 1
>   1   -0.66     0.0010 CONT 1
>    0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>   2    0.30     0.0000 CONT 2 >> As per UG, I can add HDLO here, i.e. 
> replace 1 by 2
>   2   -5.08     0.0001 STOP 1
>   0    0.30     0.0000 CONT 1
>   0   -1.66     0.0010 CONT 1
>   1    0.30     0.0000 CONT 1
>   1   -0.66     0.0010 CONT 1
>    0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
> 
> But after adding HDLOs and increasing value of lvns, I am these warning 
> still persists.
> 
> 
> Could you please confirm whether I am adding HDLOs in wrong way or the 
> only option to remove these warnings are the reduction in rmt?
> 
> Kind regards
> Bhamu
> 
> 
> On Tue, Jun 19, 2018 at 5:13 AM, Gavin Abo <gsabo at crimson.ua.edu 
> <mailto:gsabo at crimson.ua.edu>> wrote:
> 
>     For LVNS, see section "5.1.3 Job control for initialization
>     (init_lapw)" on page 63 in the WIEN2k 17.1 usersguide [
>     http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
>     <http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf> ]. 
>     There it looks like you just need to add the '-lvns L' switch to
>     your init_lapw command.
> 
>     For example, if L = 4:
> 
>     init_lapw -b -lvns 4
> 
>     For HDLO, see the case.in1 description in section "7.5.3 Input" on
>     page 127 in the WIEN2k 17.1 usersguide.  It doesn't look like there
>     is a batch mode option for that.  Though, if you know a scripting
>     language, you could try writing your own scripting code for doing that.
> 
>     On 6/18/2018 4:54 PM, Dr. K. C. Bhamu wrote:
>>     Dear Wien2k Users,
>>
>>     For elements with high "Z", we frequently get below warnings:
>>
>>     atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
>>
>>     I am wondering if someone knows how to set these values in batch mode.
>>
>>
>>     Kind regards
>>     Bhamu
> 
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> 
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-- 

                                       P.Blaha
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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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