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Re: [abinit-forum] A problem on the using of the parameter *udtset*.


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  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] A problem on the using of the parameter *udtset*.
  • Date: Tue, 17 Apr 2007 11:55:15 +0100 (BST)


Your setup looks ok: the only communication between datasets is through the getwfk -1, so it doesn't actually matter that much which order you do them in. As it stands, it may not work (try it though - it might) when it switches kpt grids (going from dtset 14 to 21).

The tsmear value datasets share a common set of kpoints, so you can more easily transfer the wfk. To be on the safe side you might specify

getwfk?2 -1
getwfk?3 -1
getwfk?4 -1

to force the first calculation for each kpt grid.

In a nutshell, the order has very little importance as you have to reconverge in every case and all the calculations are independent, apart from the starting wfk (which can just speed up the calculation, and shouldn't change the result).

Matthieu

--
================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14



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