CP2K_exercises:C2H2 and C2H4 bond energy
Shengjie Wang
theancientg... at gmail.com
Sun Jul 12 06:47:37 UTC 2015
Dear Michae
Thanks for your help.After your advise,I read the example again.The
input file is simple to accomplish,but it is a fixed bond length so it
needs a script to modify the C-C distance in the input and generate a
curve with the length.So,it is my work to learn to built such a script and
make it dance.
sincerly
Shengjie Wang
在 2015年7月11日星期六 UTC+8下午3:52:06,Shengjie Wang写道:
>
> Dear cp2k expert,
> I'm newbi user cp2k,doing exercises on the exercise page:
> http://www.cp2k.org/exercises:2015_ethz_mmm:c2h2_bond_energy.
> I got the two questions:
> 1:They tell me to load the module for the cp2k program,but I can't
> find them.Do I have to download something and recompile it?
> 2:The command "bsub" is related to the operating system , is it
> right?
>
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