[CP2K-user] [CP2K:18372] Creating a guess structure for MOF for optimization on CP2K

['Kusum Kumari' via cp2k]

Thanks for the reply, this helps!


On Saturday, January 21, 2023 at 6:14:50 PM UTC+5:30 rabdel wrote:

> Hi,
>
> I suggest to use a cif file instead an xyz one for a complex structure, 
> such as a MOF. In your case, you have a poblem with the periodicity of the 
> crystal structure. In the inp, file the cell parameters need to be those 
> reported in the cil file. See attached an inp and a cif files, with which 
> you can try to optimize the structure. 
>
> Regards,
> Rabdel
>
> El miércoles, 18 de enero de 2023 a las 10:28:55 UTC+1, jgh escribió:
>
>> 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 <cp... 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. 
>>
>>
>>
>>
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