Re: [SIESTA-L] SCF convergence issue

2007-06-28 Thread Marcos Verissimo Alves
Also, maybe increasing the number of pulay steps (8-10) would help to speed up convergence - not sure if it would solve this problem, though. I've always had better convergence when I set the number of pulay steps to 8 or so. Marcos > Have a look at the distances your nuclei are moving per CG ste

Re: [SIESTA-L] SCF convergence issue

2007-06-28 Thread Edan Scriven
Have a look at the distances your nuclei are moving per CG step. Try reducing your MD.MaxCGDispl if many of them are moving that far. It'll increase the number of CG steps you'll need, but it might stabilise your system. Edan. Cherry Y. Yates wrote:

[SIESTA-L] SCF convergence issue

2007-06-28 Thread Cherry Y. Yates
Dear SIESTA guys, I am trying to relax a big structure using CG and diag. At first few steps, it looks pretty good, something like this: siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta:1 -258035.2072 -258036.9370 -258036.9370 0.0275 -4.3651 siesta:2 -258