Can CP2K fixed part of atoms when perform CI-NEB?

J. Ye jingyu... at gmail.com
Mon Nov 7 19:29:05 CET 2016


Hi Fabio, 

First, I would like to thank you for the response. 

I don't know whether you check the coordinates for each ionic steps for one 
image. Based on my colleagues and my self experience, The cartesian 
coordinates for those fixed atoms (you specified in input) are varies for 
each ionic step of each image. This means  you think you fixed atoms in the 
input, however the program performs CI-NEB without fixing those atoms. 

These keyword indeed works for geometry optimization. But I believe they do 
not work for CI-NEB (at least the version I have tested 2.6.1. I can also 
check the CPU time. The performance are the same between fixed and 
non-fixed input. 

You could take a look at your pos-Replica_nr_1-1.xyz file to check the 
coordinates for the fixed atoms. 

Best, 
J. Ye 



On Monday, November 7, 2016 at 7:31:01 AM UTC-6, elb... at gmail.com wrote:
>
> Good morning J. Ye,
>
> I've done a few NEB calculations with CP2K in my life and I've always 
> fixed the atoms with the following options:
>
> **********
>   &CONSTRAINT
>     &FIXED_ATOMS
>       LIST=1...45
>     &END FIXED_ATOMS
>   &END CONSTRAINT
>   &BAND
>     ALIGN_FRAMES FALSE
>     ROTATE_FRAMES FALSE
> ...
> **********
>
> For the systems I was interested, at least, this worked fine, I always 
> like to do the aligning and build the intermediate images on my own. I've 
> used the CP2K versions 2.6 up to 4.1, and I've never had any problems. I 
> would guess this has always worked, but I am not sure. I hope it helps. 
>
> All the best
> Fabio Negreiros R.
>
> On Monday, November 7, 2016 at 12:19:05 AM UTC-2, J. Ye wrote:
>>
>> Hi, 
>>
>>  I want to perform CI-NEB to search transition state for catalytic 
>> reactions. However, my system is very big ~600 atoms. So I want to fixed 
>> most of atoms when doing CI-NEB. I know VASP can do this. But previous CP2K 
>> version can not do this. Is there any recent CP2K version can do this´╝č 
>>
>>
>> Thanks very much!
>>
>>    
>>
>
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