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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