[Pw_forum] the problem of scf convergence

[Axel Kohlmeyer]

On Thu, 13 Sep 2007, hyello25 Qgrui wrote:

HQ> The system is Li2O, and the input file and the result is :
HQ> 
HQ> ATOMIC_SPECIES
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.


cheers,
   axel.

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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