[Pw_forum] energy cutoff for oxides

[sonu kumar]

Dear mohnish pandey,

for convergene tests in bulk, both "relax"(for atomic coordinates) and
"vc-relax"(for lattice parameters with some what high values of ecutwfc
 and kpts than converged values)) options have to be used. please correct me

if  i am wrong?


!                     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 ;)

-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
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