[CP2K-user] dimension inconsistency of the overlap and MO coefficients

Xiaoming Wang wxia... at gmail.com
Thu Oct 11 16:26:56 CEST 2018


Hi Vladimir,

Are you saying the option of printing MOs with eigenvector on is not 
printing the MO coefficients?

Best,
Xiaoming

On Thursday, October 11, 2018 at 9:36:49 AM UTC-4, Vladimir Rybkin wrote:
>
> Dear Xiaoming,
>
> by default CP2K does not print MO coefficients. It prints the basis, which 
> is Cartesian (e.i. 6 d orbitals instead of 5). So, input/output would be 
> helpful.
>
> Yours,
>
> Vladimir
>
> четверг, 11 октября 2018 г., 15:24:16 UTC+2 пользователь Xiaoming Wang 
> написал:
>>
>> Hi,
>>
>> I just missed one thing. The MOs could also be printed with spherical 
>> coordinates. Then, it should be consistent.
>>
>> Best,
>> Xiaoming
>>
>> On Thursday, October 11, 2018 at 9:21:56 AM UTC-4, Xiaoming Wang wrote:
>>>
>>> Hi Vladimir,
>>>
>>> Thanks for your reply. I'm wondering why the eigenvectors and overlap 
>>> are not using the same basis (or with same basis but different coordinates).
>>>
>>> Best,
>>> Xiaoming
>>>
>>> On Thursday, October 11, 2018 at 4:28:32 AM UTC-4, Vladimir Rybkin wrote:
>>>>
>>>> Dear Xiaoming,
>>>>
>>>> the 6 d orbitals correspond to the six components in the Cartesian 
>>>> coordinates, whereas 5 d orbitals are the same expressed is spherical 
>>>> coordinates. The coordinate transformation is involved in between. 
>>>>
>>>> Yours,
>>>>
>>>> Vladimir
>>>>
>>>> среда, 10 октября 2018 г., 16:16:56 UTC+2 пользователь Xiaoming Wang 
>>>> написал:
>>>>>
>>>>> Hello,
>>>>>
>>>>> I'd like to check the equation C^T S C = 1, where C is MO coefficient 
>>>>> and S the overlap matrix. 
>>>>> However, for my test calculation, C is 54*1 while S is 52*52. I 
>>>>> checked the basis details, for the
>>>>> MO coefficient, there are 6 d orbitals (dx2,dxy,dxz,dy2,dyz,dz2), 
>>>>> while for the overlap matrix,
>>>>> only 5 d orbitals (d-2,d-1,d0,d+1,d+2) are printed. Why is like that? 
>>>>> Am I missing something?
>>>>>
>>>>> Best,
>>>>> Xiaoming 
>>>>>
>>>>
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