Charged crystal

Alex nedo... at gmail.com
Tue Dec 16 01:44:50 CET 2014


That is perfect, thank you dear sir. I know the manual isn't "fine," but 
neither does "F" stand for "fine" in "RTFM" :)


On Monday, December 15, 2014 2:17:05 PM UTC-7, Matt W wrote:
>
> &DFT
>   &PRINT
>      &E_DENSITY_CUBE
>
> section will print a SPIN_DENSITY cube file if you are running with an 
> unrestricted method.
>
> The manual, at the moment, is neither *fine*, or existent.
>
> Matt
>
>
> On Monday, December 15, 2014 8:23:24 PM UTC, Alex wrote:
>>
>> Oh yes, I forgot about the spins, thanks.
>>
>> Does CP2K output some sort of an electron density map that can be 
>> visualized directly? I know I am probably asking a question that requires 
>> me to RTFM, so my apologies in advance. It isn't out of being lazy, I 
>> promise you. :)
>>
>> Thanks,
>>
>> Alex
>>
>>
>> On Monday, December 15, 2014 6:20:21 AM UTC-7, Samuel Andermatt wrote:
>>>
>>> You will probably also have to use the LSD keyword, because your number 
>>> of spins becomes uneven.
>>> Negative values are ok.
>>> I think it will only be one charge, but you can verify it by simply 
>>> trying it out. CP2K outputs the total number of electrons.
>>>
>>
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