On Sep 10, 2012, at 16:35 , Peng Chen wrote: > I tried to calculate an insulator Ni3V2O3 using pbe norm conserving > pp from pslibrary. But the energy related with ecutwfc is not > converged. It reaches minimum at ecutwfc=80 Ry. But when I fix > ecutrho=320 Ry and increase ecutwfc, it starts to decrease > monotonically. I am not sure if the system reaches the convergence > at ecutwfc=80 Ry. > (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3)
if it is an insulator, why are you using smearing? Apart from this: with norm-conserving PP, ecutwfc is the only parameter defining the basis set. You should not set ecutrho. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222