[CP2K-user] [CP2K:18344] Creating a guess structure for MOF for optimization on CP2K

[Jürg Hutter]

Hi

most likely your lattice vectors are not correct. I would delete the HEXAGONAL keyword and
check the reported lattice vectors. You can also directly input the lattice vectors.

regards
JH

________________________________________
From: 'Kusum Kumari' via cp2k <cp2k at googlegroups.com>
Sent: Wednesday, January 18, 2023 6:11 AM
To: cp2k
Subject: Re: [CP2K:18342] Creating a guess structure for MOF for optimization on CP2K

I agree that this might be due to the lattice vectors translations some atom
replicating into the same position as the another existing atom.
But how can we overcome this, can someone please suggest about the modelling part of MOF for creating a correct guess structure which can get optimized on CP2K.
It would be a great help!

Regards
Kusum

On Tuesday, January 17, 2023 at 9:59:19 PM UTC+5:30 anton.s.l... at gmail.com wrote:

Hi,

probably you've got the same issue: https://groups.google.com/g/cp2k/c/N9PCXBoL8ao/m/ahOJfQjsCQAJ

Yours,

Anton

17.01.2023 17:14, 'Kusum Kumari' via cp2k пише:
Hi all,
I am actually a new user to CP2K software, i just wanted to optimize the NU-1000 mof on CP2K, i have used material studio to create my guess structure however, after submitting job ,it gives following error:

 GEOMETRY wrong or EMAX_SPLINE too small!

I am attaching my input file, kindly suggest.Thanks in advance.




Disclaimer:- This footer text is to convey that this email is sent by one of the users of IITH. So, do not mark it as SPAM.

--
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.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a72ab3a9-7277-4538-864f-5cda86c668e5n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/a72ab3a9-7277-4538-864f-5cda86c668e5n%40googlegroups.com?utm_medium=email&utm_source=footer>.


Disclaimer:- This footer text is to convey that this email is sent by one of the users of IITH. So, do not mark it as SPAM.

--
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<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1285c1ca-7097-4b0a-8296-41e3db5d6ec5n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/1285c1ca-7097-4b0a-8296-41e3db5d6ec5n%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/ZR0P278MB07593A642C798A7B381F0F049FC79%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.