[CP2K:6749] BROKEN SYMMETRY

[Rizwan Nabi]

Hi

Thank you again for your response
 I will follow your suggestions.


Rizwan



On Sat, Jul 4, 2015 at 4:54 AM, S Ling <lingsa... at gmail.com> wrote:

> Hi
>
> For V(II), you can try the same values which I gave you. If it doesn't
> work, then please try to reduce +7/-7 to something like +5/-5. The general
> idea is to the break the symmetry by adding or substracting electrons from
> the ALPHA and BETA spin channels, and by adding/substracting differnet
> number of electrons from different atoms, hopefully you can get different
> oxidation states on different atoms after the SCF calculation. The total
> number of electrons should be corrected after the rescaling, but in certain
> cases, you might end up with more than 5 d electrons in the ALPHA or BETA
> spin channel even after the scaling, and therefore you see the problems you
> mentioned earlier. I am not very clear about how the rescaling was done.
> Maybe some other people on this mailing list can give you more
> information. I would suggest you to play with some small systems to get
> more feeling about it. Keep in mind that the &BS subsection just break the
> symmetry of your initial guess. You may or may not get the exact magnetic
> ordering or oxidation states which you expect after the SCF calculation,
> and therefore, you should always check the spin moments on different atoms
> after the SCF calculation.
>
> SL
>
> On 3 July 2015 at 13:34, Rizwan Nabi <rizwan... at gmail.com> wrote:
>
>> Hi S Ling
>>
>> Thank you for your valuable inputs
>>
>> The new NEL values you gave me are working fine, but I just have one
>> query about V(II) STATE  do I have to use same values of NEL you have given
>> me for V(II) or is there any change required. And would you please give a
>> general idea of how to fix these values for any metal such that I may use
>> that idea for future work on other metals with different multiplicity.
>> Here I am mentioning your comment.
>>
>> The electronic configuration of V2+ is [Ar]3d34s0. Therefore, instead of
>> +7 and -7, you should set NEL of the 3d orbital to +3 and -3 for ALPHA and
>> BETA spin channels, respectively. "+3" is performed on the electronic
>> configuration of atomic V which is [Ar]3d34s2, and you end up with
>> (3+3)/2=3 for the ALPHA spin channel. Similarly, for the BETA spin channel,
>> you have (3-3)/2=0.
>>
>>
>>
>> Your help is cordially appreciated!
>>
>> Regards
>>
>> Rizwan
>>
>>
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