[Pw_forum] energy cutoff for oxides

[mohnish pandey]

Dear Mayank!
                      Are you sure you are relaxing the bulk system for
convergence test? For convergence test you have to vc-relax calculation not
'scf'. 'SCF' calculation will not convergence stress and forces in the
system so your energy will show the behavior that you are getting and by the
way as Dr. Lorenzo said you should specify the type of pseudopotential you
are using. And mention you affiliation also not only phone numbers ;)

On Mon, Sep 27, 2010 at 1:03 PM, mayank gupta <mayankaditya at gmail.com>wrote:

> 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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>



-- 
Regards,
MOHNISH,
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Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
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