help to plot density of states

Matt W MattWa... at
Mon Oct 28 17:53:29 UTC 2013


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.



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
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