[Octopus-users] how to improve convergence with oep_x?
acastro at bifi.es
Wed Sep 22 12:01:20 WEST 2010
Maybe it does not help, but are you mixing the density or the
potential? It should be the potential; try setting "MixField =
potential" (newer versions of the code set this as default for OEP or
MGGA calculations, but it did not happen before... Also, previously
this variable was called "TypeOfMixing")
2010/9/22 Pavel Redkin <rdkn_pvl at mail.ru>:
> Dear octopus users,
> how can one improve convergence for oep_x exact exchange functional if convergence for the corresponding system with other functionals had no problems? I use spacing of 0.2 a.u., so reducing it won't be too useful. Thank you for attention.
> Octopus-users mailing list
> Octopus-users at tddft.org
Dr. Alberto Castro
Instituto de Biocomputación y Física de Sistemas Complejos (BIFI),
Mariano Esquillor Gómez s/n,
50018 Zaragoza, España.
Tel: +34 976761000 (extension 5411)
Fax: +34 976762990
email: acastro at bifi.es
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