Dear all, First I relaxed a multi-layer structure, something like rutile 110 oriented ultra-thin film illustrated in Phys. Rev. B 2004, 70 (3) (http://prola.aps.org/abstract/PRB/v70/i3/e035419). I want to calculate the binding energy between different layers. So I divided the slab into two parts, up and down. The dimension of the box was remaining the same as the whole relaxed layer slab. the only difference was the number of atoms in the box. some box missing upper part of slab and some down. And then I did a scf calculation for each one. But some scf calculations can't be converged even in 1000 cycles. Also many other scf calculation can be converged in about 30 cycles. How could I deal with the convergence problem?
thank you for reading vega ================================================================================= Vega Lew (weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080831/b46fd09e/attachment.htm
