[CP2K-user] [CP2K:20470] Re: XC_FUNCTIONAL SCAN

[Marcella Iannuzzi]

Hi Vibhav Yadav

The problem is not the functional, but the charge -2.
The SCF converges decently setting the system as neutral. 
If charging the system is necessary, you could try some other tricks,
such as initialising the electronic structure differently, in order to 
localise the electrons somewhere,
or constraining it.

Regards
Marcella

On Saturday, July 20, 2024 at 12:32:32 PM UTC+2 vibhav... at gmail.com wrote:

> Hi, I have tried both the methods as stated below:
> 1.) My first trial was to use SCAN without LIBXC support as you stated 
> above, filenames are inp2, out2. 
> out2 is the slurm file not the CP2K out file.
> CP2K version would be 7.1.
>  The run never initiates since "unkown subsection" is printed in the 
> slurm.out file.
>
>
> 2.) SCAN with LIBXC support, the problem encountered was in the SCF not 
> converging. I have  attached the input/output files with inp1, out1 naming.
> Tried both 7.1 and 9.1 CP2K versions for method 2.
>
> Regards, Vibhav Yadav
>
> On Saturday, July 20, 2024 at 1:16:19 AM UTC+2 Frederick Stein wrote:
>
>> 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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