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

[Dr. K. C. Bhamu]

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 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> 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 ].  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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