help to plot density of states

[mohamed khuili]

Le lundi 28 octobre 2013 17:53:29 UTC, Matt W a écrit :
>
> Hi,
>
> 1) if you used the MO_CUBES section it will explicitly print out a 
> HOMO-LUMO gap  (it would probably help in general if you linked / quoted 
> /used the same thread as previously if on the same topic).
> 2) most outputs of CP2K, apart from the standard output, are in standard 
> quantum chemistry/solid state/bio physics formats. E.g. Cube files can be 
> visualised with VMD, gOpenMol, JMol, XCrysden ...For density of states, 
> most people write the own code to broaden the eigenspectrum somehow and 
> view them in xmgrace, gnuplot,  matlab, or via python libraries etc.
>
> HTH,
>
> Matt
>
> On Monday, October 28, 2013 4:10:28 PM UTC, mohamed khuili wrote:
>>
>> no reply
>>
>> Le samedi 26 octobre 2013 21:09:58 UTC+2, mohamed khuili a écrit :
>>>
>>> hello all users CP2K
>>>          firstly thank you Mr. Ari Paavo Seitsonen for his help
>>>      I ask you to tell me:
>>>       1)  how to get the gap from the output files
>>>       2) software that used to display file .cube and the density of 
>>> states
>>> thank you very much
>>>
>>
thank you M.Matt W very much for your help 


 
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