[CP2K-user] [CP2K:22390] Re: Fe-N4 graphene slab geometry optimization with K points-not converging

[xuan Garrett]

Hi, I have tested the desired convergence of Fe-N4 system,

I recommend the k-point setting of :
QS/EXTRAPLATION PS

the MIXING in SCF choose KERKER_MIXING
ALPHA 0.1
BETA 1.6
ALPHA_MAG 1.0
BETA_MAG 1.0

Then you can use the SMEAR with a relatively small SIGMA as in GAUSSIAN 
smearing,
The MAGNETIZATION for Fe should be added, the MULTIPLICITY will not 
strictly conserve as your defined, but rather follow afbau principle to 
tune the system spin

Best regards,
Xuan

在2026年7月31日星期五 UTC+8 13:19:14<Vasanthapandiyan M> 写道：

> Dear  Johann,
> Thank you for your reply. Previously, I used the gamma point, and the 
> calculations converged. Now, I am attempting to use K-points.
>
> On Monday, July 27, 2026 at 10:05:00 PM UTC+5:30 Johann Pototschnig wrote:
>
>> You can try to increase the cutoff and check its convergence for the 
>> gamma point. 
>>  Have you tried restarting with the converged gamma point density? 
>>
>> On Monday, July 27, 2026 at 9:43:33 AM UTC+2 Vasanthapandiyan M wrote:
>>
>>> Dear colleagues,
>>>
>>>  I have been trying to run a geometry optimization for an FeN4 slab 
>>> using K points set to 2x2x1. I have experimented with different cutoff 
>>> values (500 and 600), but the optimization has not converged. I utilised 
>>> the Orbital Transformation (OT) method with the Gamma point, which 
>>> converged successfully. However, I would like to compare the free energy 
>>> differences obtained from VASP and CP2K (both with 2×2×1 k-points).
>>>
>>>
>>> I already tried playing with different cutoffs, mixing parameters, 
>>> smearing temperature values, and lowering cutoff values, but it is not 
>>> working. Here, I have attached my input files. 
>>>
>>> Any suggestions would be greatly appreciated.
>>>
>>> Regards,
>>> Vasanth
>>>
>>

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