[CP2K-user] how to specify xc functional name in cp2k

[Geng Sun]

Hi Frederick,

I get it. Thank you very much.

Best
Geng

在 2019年4月24日星期三 UTC-7上午1:31:50，Frederick Stein写道：
>
> Hi Geng,
>
> Both are correct. CP2K passes the functional name directly to the Libxc 
> library. They possibly remove "XC_". Due to the change log, I assume that 
> the prefix has been actively used in former versions and is still kept for 
> reasons of backwards compatibility.
>
> Best regards.
>
> Frederick
>
> Am Dienstag, 23. April 2019 23:19:58 UTC+2 schrieb Geng Sun:
>>
>> Hello everyone,
>>
>> I wonder how to specify the functional name in  CP2K_INPUT 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / ATOM 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM.html> / METHOD 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD.html> / XC 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC.html> / 
>> XC_FUNCTIONAL 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html> 
>> / LIBXC 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/LIBXC.html>
>>
>> I found that in all the examples under the regest test, the functional 
>> names startswith an extra "XC_" compared with the functional name from the 
>> libxc website. Is this required?
>> I removed the prefix "XC_" and the CP2K also runs, but I don't know which 
>> is the right way to do it. 
>>
>> Thanks in advance.
>>
>> Geng
>>
>
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