[Wien] optimization crashes

[Laurence Marks]

I suspect that you are re-initializing and accepting the setrmt values
-- there is nothing else that resets them. You should probably change
them yourself or use a smaller reduction, e.g.

setrmt case -r 5 ; cp *set* case.struct_new ; x clminter ; cp
*.clmsum_new case.clmsum ; cp *.struct_new case.struct (if not doing
spin polarized).

You also have to delete the initial struct file and rerun x optimize
to ensure that you have the RMTs you want in all the other files.

N.B., nothing except reducing the RMTs will change the overlapping spheres.


On Thu, Apr 27, 2017 at 9:49 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:
> Dear Wien2k users,
>
> I am running a PrMnO3 -sp 2Doptimization with  5 vol (-10 to 10) and 5 c/a
> (-6 to 6) geometries. Optimisation was ran well till two scf steps (-10, vs
> -6.0, -3.0, 0.0) then optiimization gives overlapping sphere error in
> 2D_V-10.0_COA__3.0 step at the first scf cycle;
>  'NN' - overlapping spheres
>  'NN' - RMT( 2)=1.27000 AND RMT( 3)=1.73000
>  'NN' - SUMS TO 3.00000 GT NNN-DIST= 2.99445
>
> I reduced rmt by 5%,  7% and 9% rmt and then manually reduced rmt of O(2) by
> 0.3 and Mn(3) by 0.2 and restarted. Again the optimisation stopped in third
> optimisation step i.e. -10 vs 0.0.
>
> What I noticed that in all case rmt for Mn reset automatically to 1.73 from
> 1.55 or 1.59.
>
> I am running the case with pbesol.
> rest all parameters were kept on default.
>
> The warning I am getting is:
> RESULT OF INTEGRATION:  183.99531; SHOULD BE:  184.00000
>
> I have two queries:
>
> 1. Should I run the case with TEMP 0.00x (x-=2-6)? Does it solve the
> overlapping sphere error?
>
> 2. Is it possible to reduce rmt for O and Mn atom in the 2D_V-10.0_COA__3.0
> step and start the calculation from the point where it gave sphere size
> error?
>
>
>
> I will be grateful if some useful tips are given to solve the issue.
>
> Regards
> Bhamu



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
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Co-Editor, Acta Cryst A