[CP2K-user] [CP2K:20511] Re: XC_FUNCTIONAL SCAN

[Vibhav Yadav]

Dear Marcella, 
The calculation still doesn't converge if you remove the *CHARGE -2* 
keyword. 
Charging of the system is essential, otherwise it won't be neutral. So one 
needs to add a background charge to maintain the NET CHARGE as 0, coz we 
are terminating the bottom layer, saturating it with pseudo-H
What did you include in your input file for it to converge?

Thank you for your time and consideration
With regards, Vibhav Yadav

On Sunday, July 21, 2024 at 1:22:58 PM UTC+2 Marcella Iannuzzi wrote:

> 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 
>>>>>
>>>>> -- 
>>>>> You received this message because you are subscribed to the Google 
>>>>> Groups "cp2k" group. 
>>>>> To unsubscribe from this group and stop receiving emails from it, send 
>>>>> an email to cp2k+uns... at googlegroups.com<mailto:
>>>>> cp2k+uns... at googlegroups.com>. 
>>>>> To view this discussion on the web visit 
>>>>> https://groups.google.com/d/msgid/cp2k/d770053a-f093-47e8-9386-c7886d30180en%40googlegroups.com
>>>>> <
>>>>> https://groups.google.com/d/msgid/cp2k/d770053a-f093-47e8-9386-c7886d30180en%40googlegroups.com?utm_medium=email&utm_source=footer>. 
>>>>>
>>>>>
>>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2c9928ac-118b-4168-8ee6-117f560dc73fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240729/6abf0513/attachment.htm>