[CPMD-list] how to run ld1 programme

[Axel Kohlmeyer]

On Mon, 14 Feb 2005, Hong Won Keon wrote:

WKH> Hi, everybody, 

hello!

WKH> 
WKH> I'm beginner in CPMD.
WKH> 
WKH> Now I'm trying to get psedopotential of Pt.

first off, as a beginner in using CPMD you probably don't 
want to start with some of the more trickier stuff
like generating a pseudopotential for a transition metal.

there are two ready-to-use LDA Pt pseudopotentials 
(one 'regular' and one 'semi-core' in the goedecker library
from the contrib section in www.cpmd.org).

WKH> So I downloaded a package from the site below:
WKH> 
WKH> http://leopardi.cmp.sns.it/~giannozz/

please note, that this package is (almost) obsolete.
an updated and extended version of this code is 
distributed with the PWscf (a.k.a quantum-ESPRESSO) 
package via http://www.pwscf.org/.

please also check out http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/
which comes with a very good tutorial on pseudopotential generation.
to convert the resulting pseudopotential files to format that is 
readable by CPMD you can use this program:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/file/fhi2cpmd.c

WKH> As a first step, I put information in  "ld1.in" file as follow:
WKH> 
WKH> &input
WKH> 
WKH> atom = 'Pt' config = '[Xe] 4f14.0 5d9.0 6s1.0'
WKH> 
WKH> dft = 'pw91', file_wavefunctions = 'pts1d9.wfc'
WKH> 
WKH> &end
WKH> 

WKH> However, I cannot find out how to run this program - ld1 - in manual. 


like with most (scientific) codes, if it is not documented, you
have to read the source code. ld1 reads data from standard input
(see file ld1.f, line 139) so you have to use i/o redirection, e.g,
ld1 < ld1.in

please see the attached shell script for an example of the
whole PP generation procedure using paolo gianozzi's package
(please don't use the resulting pseudopotential, it has not 
been tested, this is just a small example).

regards,
	axel kohlmeyer.

p.s.: please don't use HTML encoded mails (especially not those
generated by Microsoft Word) on mailing lists.
see http://expita.com/nomime.html

WKH> 
WKH> I think the answer may be short and simple. 
WKH> 
WKH> Please help me with this trivial problem. Thanks in advance.
WKH> 
WKH>  
WKH> 
WKH> W.K. Hong 
WKH> 
WKH> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
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