[CP2K-user] [CP2K:20467] Re: XC_FUNCTIONAL SCAN

[Frederick Stein]

 Hi,
What Jürg meant was to use the following XC_FUNCTIONAL section
&XC_FUNCTIONAL
  &MGGA_X_R2SCAN
  &END
  &MGGA_C_R2SCAN
  &END
&END
Do not pass a keyword to the &XC_FUNCTIONAL section because the R2SCAN 
functional is not predefined within CP2K. This setup requires support for 
LibXC (default with toolchain and most center-provided distributions).

If this still does not help, could you please provide your new input file 
(and potentially also output files) such that we are on the same page as 
you.

HTH,
Frederick 

Vibhav Yadav schrieb am Freitag, 19. Juli 2024 um 18:08:55 UTC+2:

> Hi, 
> I did try the following,
> Removing OUTER_SCF, increasing MAX_SCF, with SCAN and included R2SCAN 
> separately. 
> Still didn't converge for the former and gave  incorrect XC_FUNCTIONAL 
> error for the later.
>
> Thank you for your time and consideration.
> With regards, Vibhav Yadav
> Institut für Physiklaische und Theoretische Chemie, 
> Universtiat Tübingen
>
> On Friday, July 19, 2024 at 2:47:48 PM UTC+2 Jürg Hutter wrote:
>
>> Hi 
>>
>> in addition you might want to try the r2SCAN functional 
>> (a numerically more stable version of SCAN). 
>>
>> regards 
>> JH 
>>
>>
>> ________________________________________ 
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Marcella Iannuzzi <marci... at gmail.com> 
>> Sent: Friday, July 19, 2024 2:45 PM 
>> To: cp2k 
>> Subject: [CP2K:20464] Re: XC_FUNCTIONAL SCAN 
>>
>> Hello Vibhav Yadav 
>>
>> Try a smaller ALPHA for the MIXING, something like 0.005 
>> Remove OUTER_SCF 
>> Increase MAX_SCF 
>>
>> Regards 
>> Marcella 
>>
>> On Friday, July 19, 2024 at 12:50:25 PM UTC+2 vibhav... at gmail.com wrote: 
>> Dear CP2K admins/users, 
>>
>> I am trying run a GEO_OPT calculation on InP. with pseudo-hydrogen 
>> passivation along-with the bulk being fixed using the SCAN XC_FUNCTIONAL. 
>> I am facing the problem of the SCF cycles not converging, or dropping 
>> below 1.0E-2. 
>>
>> Could you let me know what's the problem, or additional criteria I should 
>> be incorporating. 
>>
>> I have attached the input file below. 
>> Few of the things that cannot be removed from the input file are: 
>> 1.) Pseudo-hydrogen, vacuum and the CONSTRAINT subsection. 
>>
>> Thank you for your time and consideration. 
>>
>> Regards, Vibhav Yadav 
>> Institut für Physiklaische und Theoretische Chemie, 
>> Universtiat Tübingen 
>>
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>

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