On Mon, July 6, 2009 19:45, Dimpy Sharma wrote: > I want to calculate stress and my calculation is a scf calculation,howevr > it is not converged, in the output it is showing that problme in cholesky > decomposition.
It means that your pseudopotentials are bad, your lattice parameter is massively off-shot, or you have used a smearing far too high, or possibley some other reason. This is one of the most frequently asked question, please have a look at the mailing list archives: <http://www.google.com/search?&q=site%3Ademocritos.it+cholesky> > as in the manual it is written that stress can only be calculated > if calculation is either vc-md or vc-relax. Although the wording choice in the manual is a bit ambiguous, this is not true: you can compute the stress also in a scf calculation, by setting tstress=.true. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
