On Fri, 1 Aug 2008, meisam aghtar wrote:
dear meisam, please note, that you are using norm-conserving pseudopotentials yet wavefunction and density cutoff parameters as if it were ultra-soft potentials. this means your wavefunction cutoff is too small and your density cutoff too large (no gain from going higher than 4x ecutwfc). did you make any tests of those pseudopotentials? e.g. on a small graphene sheet or a benzene/naphtaline molecule?? cheers, axel. MA> ?&SYSTEM ?????????????????????? ibrav = 4, ?????????????????? celldm(1) = 32, ?????????????????? celldm(3) = 0.251568464, ???????????????????????? nat = 80, ? ??????????????????????ntyp = 2, ???????????????????? ecutwfc = 36 , ???????????????????? ecutrho = 400 , ??????????????????????? [...] ??? C?? 12.01070? C.pz-vbc.UPF ??? H??? 1.00794? H.vbc.UPF -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
