Dear Sir,
If I want to optimize this structure, how can I do?
----- Original Message -----
From: "Andrei Postnikov" <[EMAIL PROTECTED]>
To: <SIESTA-L@LISTSERV.UAM.ES>
Sent: Tuesday, July 05, 2005 5:38 PM
Subject: Re: [SIESTA-L] Energy VS Lattice constant
On Tue, 5 Jul 2005, Si Mingsu wrote:
| Dear all,
|
| I want to calculating the curve of Energy VS Lattice constant.
| How to set in *.fdf file.
|
| Best wishes.
Dear Si Mingsu,
if it is just lattice constant you just change it by hand in .fdf files.
The problem is however, how to start a sequence of calulations with
different .fdf but otherwise the same pseudopots etc. and not doing
everything by hand. For this purpose
I have a script which copies all necessary files to an auxiliary
directory (this could be useful, e.g. to put everything into a local
temporary directory on some computer, to reduce the network traffic,
or to be sure that this temporary directory won't overfill if there are
too large Broyedn files etc.)
and runs a sequence of Siesta calls, storing the results in different
output files, then copies them back into the start directory.
Please find this script in attachment and edit the beginning of it
according to your system settings. Then you prepare a number of input
files with different lattice parameters and put the list of their names
in a separate file, i.e. "list" containing, say
a_5.60.fdf
a_5.65.fdf
a_5.70.fdf
and then you start the batch file with this "list" as single parameter,
it will create a_5.60.out, a_5.65.out etc.
Good luck,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax
.2351 ---+
| Institut fuer Festkoerperforschung - FZ Juelich, D-52425 Juelich,
Germany |
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