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

Xiaoming Wang wxia... at gmail.com
Fri Oct 12 11:47:35 UTC 2018


Hi Vladimir,

Thanks for you reply.

My input of the print part is:

------------

    &MO

      EIGENVALUES

      EIGENVECTORS

      CARTESIAN

      FILENAME mos

      MO_INDEX_RANGE 4 5

      OCCUPATION_NUMBERS

      &EACH

       QS_SCF 0

      &END EACH

     &END MO

--------------


With CARTESIAN on, I get


----------------

 MO EIGENVALUES, MO OCCUPATION NUMBERS, AND CARTESIAN MO EIGENVECTORS


                              4            5

                          -0.260963    -0.034173


                           2.000000     0.000000


     1     1  O  2s        0.000000     0.236782

     2     1  O  3s        0.000000    -0.090781

     3     1  O  4s        0.000000    -0.240258

     4     1  O  3px      -0.917807    -0.000000

     5     1  O  3py      -0.000000    -0.000000

     6     1  O  3pz       0.000000    -0.238095

     7     1  O  4px       0.020934    -0.000000

     8     1  O  4py       0.000000    -0.000000

     9     1  O  4pz      -0.000000     0.013849

    10     1  O  5px      -0.003042     0.000000

    11     1  O  5py       0.000000     0.000000

    12     1  O  5pz      -0.000000     0.099980

    13     1  O  3dx2     -0.000000     0.000099

    14     1  O  3dxy     -0.000000    -0.000000

    15     1  O  3dxz     -0.005256    -0.000000

    16     1  O  3dy2     -0.000000     0.000744

    17     1  O  3dyz      0.000000    -0.000000

    18     1  O  3dz2      0.000000    -0.000844

    19     1  O  4dx2     -0.000000     0.000357

    20     1  O  4dxy      0.000000    -0.000000

    21     1  O  4dxz     -0.022359     0.000000

    22     1  O  4dy2      0.000000     0.004105

    23     1  O  4dyz     -0.000000     0.000000

    24     1  O  4dz2      0.000000    -0.004463

    25     1  O  5s       -0.000000    -0.011663

    26     1  O  5px       0.024750    -0.000000

    27     1  O  5py      -0.000000     0.000000

    28     1  O  5pz       0.000000    -0.077018


    29     2  H  1s        0.000000    -0.116793

    30     2  H  2s        0.000000    -0.003374

    31     2  H  3s       -0.000000     0.197029

    32     2  H  2px       0.011575    -0.000000

    33     2  H  2py       0.000000     0.008716

    34     2  H  2pz      -0.000000    -0.004748

    35     2  H  3px       0.028901    -0.000000

    36     2  H  3py       0.000000     0.013894

    37     2  H  3pz      -0.000000    -0.010138

    38     2  H  4s       -0.000000     0.421270

    39     2  H  4px       0.026994     0.000000

    40     2  H  4py       0.000000     0.041403

    41     2  H  4pz      -0.000000    -0.044975


    42     3  H  1s        0.000000    -0.116793

    43     3  H  2s       -0.000000    -0.003374

    44     3  H  3s        0.000000     0.197029

    45     3  H  2px       0.011575    -0.000000

    46     3  H  2py       0.000000    -0.008716

    47     3  H  2pz      -0.000000    -0.004748

    48     3  H  3px       0.028901    -0.000000

    49     3  H  3py      -0.000000    -0.013894

    50     3  H  3pz      -0.000000    -0.010138

    51     3  H  4s        0.000000     0.421270

    52     3  H  4px       0.026994     0.000000

    53     3  H  4py       0.000000    -0.041403

    54     3  H  4pz       0.000000    -0.044975



  Fermi energy:                -0.260963


  HOMO-LUMO gap:                0.226790 =   6.17 eV
---------------------------------------

However, with CARTESIAN OFF, I get only the orbital #4:

----------------------------------------

 MO EIGENVALUES, MO OCCUPATION NUMBERS, AND SPHERICAL MO EIGENVECTORS


                              4

                          -0.260963


                           2.000000


     1     1  O  2s        0.000000

     2     1  O  3s        0.000000

     3     1  O  4s        0.000000

     4     1  O  3py      -0.000000

     5     1  O  3pz       0.000000

     6     1  O  3px      -0.917807

     7     1  O  4py       0.000000

     8     1  O  4pz      -0.000000

     9     1  O  4px       0.020934

    10     1  O  5py       0.000000

    11     1  O  5pz      -0.000000

    12     1  O  5px      -0.003042

    13     1  O  3d-2     -0.000000

    14     1  O  3d-1      0.000000

    15     1  O  3d0       0.000000

    16     1  O  3d+1     -0.005256

    17     1  O  3d+2     -0.000000

    18     1  O  4d-2      0.000000

    19     1  O  4d-1     -0.000000

    20     1  O  4d0       0.000000

    21     1  O  4d+1     -0.022359

    22     1  O  4d+2     -0.000000

    23     1  O  5s       -0.000000

    24     1  O  5py      -0.000000

    25     1  O  5pz       0.000000

    26     1  O  5px       0.024750


    27     2  H  1s        0.000000

    28     2  H  2s        0.000000

    29     2  H  3s       -0.000000

    30     2  H  2py       0.000000

    31     2  H  2pz      -0.000000

    32     2  H  2px       0.011575

    33     2  H  3py       0.000000

    34     2  H  3pz      -0.000000

    35     2  H  3px       0.028901

    36     2  H  4s       -0.000000

    37     2  H  4py       0.000000

    38     2  H  4pz      -0.000000

    39     2  H  4px       0.026994


    40     3  H  1s        0.000000

    41     3  H  2s       -0.000000

    42     3  H  3s        0.000000

    43     3  H  2py       0.000000

    44     3  H  2pz      -0.000000

    45     3  H  2px       0.011575

    46     3  H  3py      -0.000000

    47     3  H  3pz      -0.000000

    48     3  H  3px       0.028901

    49     3  H  4s        0.000000

    50     3  H  4py       0.000000

    51     3  H  4pz       0.000000

    52     3  H  4px       0.026994



  Fermi energy:                -0.260963

-----------------------------


Why the MO #5 is not printed in spherical coordinate?


Best,

Xiaoming

On Friday, October 12, 2018 at 5:51:08 AM UTC-4, Vladimir Rybkin wrote:
>
> Hi Xiaoming,
>
> it is. I mean that by default it is not printed, only the basis is. So, 
> please attach your input/output: this will help to stay on equal footing.
>
> Yours,
>
> Vladimir
>
> четверг, 11 октября 2018 г., 16:26:57 UTC+2 пользователь Xiaoming Wang 
> написал:
>>
>> 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 
>>>>>>>
>>>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181012/a164874d/attachment.htm>


More information about the CP2K-user mailing list