[Wien] Suggestions on min_lapw

You have overlapping spheres. Reduce your RMT. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has

[Wien] Suggestions on min_lapw

Dear Wien2k users, I am trying to do a structure optimization of a supercell with 12 atoms with RMT=2.50. The test.inM is PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius 1.0 1.0 0.0 1.0 #Atom1 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom2 Generated by pairhess 1.0

[Wien] Suggestions on min_lapw

:WARNING: Step size reduced due to overlapping spheres -- check RMT ?stop error Can anybody suggest what the problem is and how it can be sorted out? What could be the problem ? And how could you solve it ?? Please guess it. -- P.Blaha

[Wien] Suggestions on min_lapw

Please read the notes on doing a minimization on the Wien2k web page. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to