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

Xiaoming Wang wxia... at gmail.com
Fri Oct 12 14:34:43 CEST 2018


Hi Vladimir,

Thanks for your confirmation. Yes, with Cartesian off, the dimensions are 
consistent now. If cp2k does not print MO of vacant state, then is it 
possible to transform the overlap matrix to spherical coordinates?

Best,
Xiaoming

On Friday, October 12, 2018 at 8:18:30 AM UTC-4, Vladimir Rybkin wrote:
>
> 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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