The ABINIT Users Mailing List ( CLOSED )

["Hongyi Zhao" <hongyi.zhao@gmail.com>]

But in the following URL:

http://www.phy.ccu.edu.tw/~tcleung/Abinit/chapter5.htm

The author said that: (Because the origin language is in chinese, so I translate it into english)

When we do the double loops on ngkpt and tsmear, we shoudl select the tsmear as the inner loop, in this way, the date exchange of wavefunction among different k-points can be cut down, so the CPU time will be cut down too.

Is this ture?

2007/4/17, Matthieu Verstraete <mjv500@york.ac.uk>:

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