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

Vladimir Rybkin rybk... at gmail.com
Thu Oct 11 15:36:48 CEST 2018


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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