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 <kcbham...@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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html