[CP2K-user] [CP2K:18516] Re: How to plot Density of Sates?

[Lenard Carroll]

Thanks for the response Marcella. Could you refer me to a link or script 
for where this "convolution to obtain a smooth curve representing the DOS" 
is discussed or done?

On Friday, March 3, 2023 at 12:57:25 PM UTC+2 Marcella Iannuzzi wrote:

>
> Hi,
> The usual practice is to apply a convolution to obtain a smooth curve 
> representing the DOS.
> But the result of a DOS calculation is exactly a list of energies and 
> occupations. 
> regards
> marcella
>
>
> On Friday, March 3, 2023 at 11:52:22 AM UTC+1 Lenard Carroll wrote:
>
>> Hi there, I would like to know how to calculate the density of states 
>> (not partial density of states) for a Fe(CO)4 complex. Do I just add the 
>> following lines?
>>
>> &PRINT
>>     &DOS ON
>>       filename ./file.dos
>>     &END DOS
>>   &END PRINT
>>
>> And once I have the DOS file, how do I plot it?
>>
>> If the input tags provided above are correct, then find attached the DOS 
>> file I generated. Not sure how to plot this. Is it just Energy vs 
>> Occupation, if so, the plot doesn't really make sense.
>>
>

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