Dear Wien2k users, I had initialized a case with Fm3m space group with 4 atoms per unit cell. I started with volume optimization with the command
runsp_lapw -ec 0.000001 -so -i 90 -p with 20 different case structures. I had used RMT reduction of 8% during the structure initialization. Even though I created a structure with -24% change of the lattice parameters, it did not reach the minimum energy. I then tried -25 % change of the lattice parameters There was an error in uplapw1.def ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Tue Nov 9 12:57:04 IST 2010 ** check ERROR FILES! 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 Now my question is that now, how do I get to the minimum? 1st option: Initialize again with around 20 % change in RMT Or can I do anything in the present SCF? As a lot of time has been spent in getting the energies of several structure changes (without getting the minimum), is their any other method to get to the minimum Thanks Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101109/b805a2b9/attachment.htm>