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

Vladimir Rybkin rybk... at gmail.com
Fri Oct 12 14:18:30 CEST 2018


Dear Xiaoming,

thank you for the data. I don't see any inconsistency now. You get 52 with 
Cartesian off and 54 with Cartesian on. Turning Cartesian off you can now 
multiply your C with your S. Isn't that what you want? Unfortunately, I 
can't comment on why orbital #5 is not printed. Perhaps, that is due to the 
fact that it is vacant.

Yours,

Vladimir

пятница, 12 октября 2018 г., 13:47:35 UTC+2 пользователь Xiaoming Wang 
написал:
>
> 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 
>>>>>>>>
>>>>>>>
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