How to specify the magnetic moment of each atom?

S Ling lingsa... at
Thu Feb 26 17:54:34 UTC 2015

For the warning message, you might ignore it if your calculation can 
proceed. There was a recent post by Prof Juerg Hutter on that, just search 
"ERRORL2 in qs_subsys_methods:num_ao_el_per_molecule" in the forum and you 
should be able to find the post.


On Thursday, February 26, 2015 at 4:55:18 PM UTC, stclair wrote:
> Hi, Matt,
> Thanks great for your helpful reply. I will give a try with 
> For the broken symmetry, I have tried it by setting the initial guess of 
> the Ce atom as Ce3+ (only for the Ce atoms I want to localize the 
> electrons). I attached the 'KIND' section for these Ce atoms. But I got the 
> following error message:
>  *************************************************************************
>  *** 15:35:59 ERRORL2 in qs_subsys_methods:num_ao_el_per_molecule ::   ***
>  *************************************************************************
> I checked the source file from 
> It seems due to the different initial guess for Alpha and beta and only 
> Alpha will be used for calculation. Is that correct?
> Could you help check if there is anything wrong in my setting?
> The basis set for Ce I am using is from a recent paper: JPCC, 2013, 117, 
> 23082.
> Thanks great!
> Best,
> Lei
> On Thursday, February 26, 2015 at 4:16:42 AM UTC-6, Matt W wrote:
>> Hi,
>> you can get what you are after by using the broken symmetry (&BS) keyword 
>> within the &KIND block. It is a bit fiddly to use, but can be used to 
>> specify the atomic guess used to generate the initial density matrix. The 
>> are some threads in the forum and some stuff online if you look for it.
>> But, my preferred way of _trying_ to localize the spins is to use the 
>> &CORE_CORRECTION keyword, again in the &KIND section. So in this case pick 
>> the two Ce that you want to localize the electrons onto and make them a new 
>> kind in your geometry file (Ce3 or something). Then in &KIND Ce3 add 
>> &CORE_CORRECTION 0.5 or 1.0.  This increases the effective nuclear charge 
>> of these atoms and makes it very likely the electrons will localize on 
>> them. You can then do a rough geometry relaxation to get the lattice 
>> distortion that might stabilize the localized electrons. Then you can 
>> restart but setting the &CORE_CORRECTION back to 0.0. If you are using an 
>> appropriate density functional then you have a decent chance of getting the 
>> localization you want. For the O vac in CeO2 you can just run a triplet 
>> calculation with the modified core charge on a couple of Ce and you should 
>> get what you want without bothering with the broken symmetry guess.
>> Matt
>> On Thursday, February 26, 2015 at 6:23:01 AM UTC, stclair wrote:
>>> Dear CP2K user,
>>>     I am working on CeO2 (111) surface with oxygen vacancy. Based on the 
>>> previous studies, two extra electrons should locate on two next-nearest Ce 
>>> atoms (as shown in the attached pictures). But my calculation converges to 
>>> a different electronic configuration where the extra electrons locate on 
>>> the Ce atoms closest to vacancy. Is there any keywords I can use to specify 
>>> the magnetic moment for the atoms? Some keywords are similar to MAGMOM in 
>>> VASP?
>>>    Thanks in advance.
>>> Best,
>>> Lei
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