[Wien] optimization crashes

[Dr. K. C. Bhamu]

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
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