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 <gs...@crimson.ua.edu
<mailto:gs...@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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