Thank you very much Dear Sir Lorenzo Paulatto and Layla for your kind help.
it was converged in 23 iteration when i put smearing with degauss 0.001, mixing beta=0.3 with mixing mode = plain. Sir i wondered my system is semiconductor in nature so how much smearing should i take? Also i got mixing mode with 'TF' and 'Local-TF' with 'highly homogeneous' and 'highly non homogeneous' system respectively. so how can one decide when we should use it? i know this is very trivial question which i was asking due to my less knowledge in this field. Thanks in advanced. On Sun, Apr 15, 2012 at 11:08 PM, Lorenzo Paulatto < Lorenzo.Paulatto at impmc.upmc.fr> wrote: > On Sun, 15 Apr 2012 11:50:18 +0200, bramha pandey > <pandey.bramha at gmail.com> wrote: > > LiInTe2 > > If this crystal is metallic, at least in DFT and at the specific unit cell > volume you are using, it will probably not converge without a smearing. > > > mixing_beta = 0.8 > > If you have problems with convergence you should *reduce* not increase > this parameter (take something like 0.3) > > > diagonalization = 'cg', > > this controls the diagonalization performed at each scf step, not the scf > step iteself, use the default algorithm instead wich is faster. > > bests > > > -- > Lorenzo Paulatto IdR CNRS @ IMPMC/UPMC - Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey GLA University, Mathura. INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120416/99d259b6/attachment.htm
