Dear Mayak, the cutoff energy required for convergence does not depend on the chemical composition but on the pseudopotentials chosen. If you have use norm-conserving pseudos for Oxygen, and/or pseudopotentials for Lithium with semi-core (1s) electrons than 100Ry is reasonable. To be sure, you should tell us which pseudopotential you've used.
best regards In data 27 settembre 2010 alle ore 09:33:04, mayank gupta <mayankaditya at gmail.com> ha scritto: > Dear all pwscf users > > I have some problem regarding ecutoff in scf run. I did a series of > calculation for oxides like lithium oxide silver oxide and copper > oxide. To get the energy convergence of the order of meV, the ecuttoff > parameters is beyond 100Ry in all the above cases even with upps. Is > it ok? > > > Mayank kumar gupta > Contact No- 9869834437 > 8097400037 > 8080458227 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
