[Wien] optimization crashes

[Dr. K. C. Bhamu]

Dear Prof. L. Marks
Thank you for you quick response.

See my updated query:

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).
>

I am not initialising it in the same directory. If I get the sphere size
overlapping error. I delete that directory and re-initialling from
beginning and then taking different x% rmt. I faced sphere size overlapping
error with 5%, 7% and 9% reduced rmt with 0.2 0r 0.3 manually reduced rmt
for O and Mn.


>
> 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.
>

Yes, I always do that. I delete all files created for the optimisation and
then redo the initialisation then "x optimize"


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

Is it okay to set rmt manually with a x% reduced rmt?

How much rmt cold be varied?



>
>
> 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
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
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