[CP2K-user] dimension inconsistency of the overlap and MO coefficients
Xiaoming Wang
wxia... at gmail.com
Fri Oct 12 15:47:43 UTC 2018
Hi Vladimir,
Thanks for your suggestions.
Best,
Xiaoming
For my applications, however, I do need the OT method.
So I cannot use ADDED_MOS.
On Friday, October 12, 2018 at 10:04:18 AM UTC-4, Vladimir Rybkin wrote:
>
> Dear Xiaoming,
>
> you need to do the following:
> 1) use DIAGONALIZATION ins SCF
> 2) in SCF use ADDED_MOS #very large number
>
> Yours,
>
> Vladimir
>
> пятница, 12 октября 2018 г., 14:53:59 UTC+2 пользователь Xiaoming Wang
> написал:
>>
>> Hi Vladimir,
>>
>> I'm sorry I made a mistake. I mean could the overlap matrix be
>> transformed to cartesian coordinates? Because I only have the MO of LUMO
>> printed in cartesian coordinates.
>>
>> Best,
>> Xiaoming
>>
>> On Friday, October 12, 2018 at 8:48:45 AM UTC-4, Vladimir Rybkin wrote:
>>>
>>> Hi Xiaoming,
>>>
>>> overlap matrix is already in spherical Gaussians. The overlap is taken
>>> between basis functions (AO), not between MO(s). It is calculated before
>>> any MOs are obtained.
>>>
>>> Yours,
>>>
>>> Vladimir
>>>
>>> пятница, 12 октября 2018 г., 14:34:43 UTC+2 пользователь Xiaoming Wang
>>> написал:
>>>>
>>>> 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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