[Pw_forum] energy cutoff for oxides

[Lorenzo Paulatto]

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
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-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Université 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/