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- From: matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>
- To: forum <forum@abinit.org>
- Subject: Fwd: [abinit-forum] heterogeneous slab convergence
- Date: Wed, 3 Feb 2010 22:06:30 +0100
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Hello Tim,
it is not clear what you mean by does not converge. You mean that the
self-consistent cycle does not converge (or only slowly)? That the
atomic relaxation does not finish? What? An input file, abinit
version, platform etc... would be useful too.
It is probable that Pascal is correct: your slabs are becoming
metallic in the plane (dangling bonds etc) which makes the dielectric
response very anisotropic. Try metallic occupations (and stick to iscf
7 for norm conserving) and you can play with iprcel 45 (or other
numbers eventually), increasing nline and nnsclo eventually.
Matthieu
--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete
Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium
Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)
Phone : +32 4 366 90 17
Fax : +32 4 366 36 29
Mail : matthieu.verstraete@ulg.ac.be
matthieu.jean.verstraete@gmail.com
--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete
Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium
Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)
Phone : +32 4 366 90 17
Fax : +32 4 366 36 29
Mail : matthieu.verstraete@ulg.ac.be
matthieu.jean.verstraete@gmail.com
- Fwd: [abinit-forum] heterogeneous slab convergence, matthieu verstraete, 02/03/2010
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