On Mon, 2009-03-16 at 22:51 +0800, vega lew wrote: > Dear yan, > > I have searched the readme file under the /espresso-4.0.3/example/ > with the keyword 'dynmat.x'. but nothing found. could you please tell > me which example told us how to calculate IR spectrum?
grep is your friend. check out example09 [akohlmey at vitriol examples]$ grep dynmat example*/run_example example09/run_example:DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" example09/run_example:$ECHO " running dynmat.x as: $DYNMAT_COMMAND" other than that. if everything else fails, read the source. i promise that in the case of PH/dynmat.f90 it will be very rewarding. axel. > > thank you > > vega > > > On Mon, Mar 16, 2009 at 8:55 PM, Yan <pemryan at yahoo.cn> wrote: > Hello Vega, > > > > I suppose you have read the manual. > Besides the files in the folder 'doc', there are some examples > in the folder 'examples'. > > > > cheers, > > > > Yan > > > On 2009/3/16 Monday 20:28:22 vega lew wrote: > > > > > I found a lot of executive files in /espresso-4.0.3/bin/ > folder. But I > > can't find instructions for some of them, such as dynmat.x. > > > > by the way, is there any tutorial or example to instruct how > to plot IR > > spectrum ? > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > ================================================================================== > Vega Lew ( weijia liu) > PH.D Candidate in Chemical Engineering > State Key Laboratory of Materials-oriented Chemical Engineering > College of Chemistry and Chemical Engineering > Nanjing University of Technology, 210009, Nanjing, Jiangsu, China > ****************************************************************************************************************** > Email: vegalew at gmail.com > Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, > Nanjing, Jiangsu, China > ****************************************************************************************************************** > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
