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
