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Re: Re: [abinit-forum] problem with the lattice constant

From: Anglade Pierre-Matthieu <anglade@gmail.com>
To: "taokun76@hotmail.com" <taokun76@hotmail.com>, forum@abinit.org
Subject: Re: Re: [abinit-forum] problem with the lattice constant
Date: Mon, 13 Feb 2006 15:08:31 +0100
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I'm not quite sure about that but optcell2 is suppose to normalise
your cell vectors.... Then I think that your results is quite natural.
I mean if you multiply your cell vector by sqrt(2) and then divise
acell by the right factor your cell is unchanged but rprim is
normalized.

Does this sounds ok for you now?

>At the Broyden Step 0,the "rprim" changed from 0 0.5 0.5, 0.5 0 0.5,
0.5 >0.5 0 to 0 0.707 0.707, 0.707 0 0.707, 0.707 0.707 0, but the
acell is still >6.83135994 Bohr.When I checked the input file, the
rprim is 0 0.5 0.5, 0.5 >0 0.5, 0.5 0.5 0. After several steps, the
Angles (23,13,12) changed from >60.0 60.0 60.0 degrees to 59.99999981
60.00000025 59.99999991 >degrees.

--
Pierre-Matthieu Anglade

Re: Re: [abinit-forum] problem with the lattice constant, Anglade Pierre-Matthieu, 02/13/2006