[Pw_forum] the problem of scf convergence

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Thu Sep 13 16:00:33 CEST 2007

On Thu, 13 Sep 2007, hyello25 Qgrui wrote:

HQ> The system is Li2O, and the input file and the result is :
HQ>  Li    6.941     Li.pw91-s-van_ak.UPF
HQ>   O   15.9994     O.pw91-van_ak.UPF

please try a different Li pseudopotential (i.e. a non-ak one).
the one you are using seems to have some not yet understood
problems for higher-order properties: lattice constant from 
EOS fit, MD and geometry optimizations were fine, phonons 
were bad.


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
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