subject:"\[SIESTA\-L\] Convergence in surfaces"

Re: [SIESTA-L] Convergence in surfaces

2007-11-16 Thread Yong Liu

Dear NH, Even I'm not familiar with convergence problem, especially in the surface case, I feel you'd better take care of the DM.NumberPulay, DM.MixingWeight, DM.NumberKick, DM.KickMixingWeight, ElectronicTemperature. 2007/11/15, N H <[EMAIL PROTECTED]>: > > Hello dears > > Im facing problem

[SIESTA-L] Convergence in surfaces

2007-11-15 Thread N H

Hello dears Im facing problems to reach the convergence of a surface ... the energy diferences among the SCF steps goes crazy. When I calculate the same system without vacuum region, everythink is ok ... but when I create the surfaces the SCF goes crazy ... does anyone have some recomendation?!