[DFTB-Plus-User] MD in liquid water

Tue Oct 6 15:34:22 CEST 2009

Dear users of DFTB+

I am a new user of DFTB+ and Iam having difficulties to make the SCC cycle
to converge when I simulate a liquid water at 300 K.
Have someone already performed similar calculations successfully?

Thanks
Paulo Piquini

-- 
Paulo Cesar Piquini
Departamento de Física
Universidade Federal de Santa Maria
97105-900
Santa Maria, RS
Brasil
Fax: 55 55 3220-8032
e-mail: ppiquini at gmail.com; ppiquini at smail.ufsm.br
http://w3.ufsm.br/piquini
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