[CP2K-user] dimension inconsistency of the overlap and MO coefficients
Vladimir Rybkin
rybk... at gmail.com
Mon Oct 15 08:38:32 UTC 2018
Dear Xiaoming,
I believe that for no application does one need to check CSC=1. If you do
it for fun than you might as well try diagonalization once.
Yours,
Vladimir
пятница, 12 октября 2018 г., 17:47:43 UTC+2 пользователь Xiaoming Wang
написал:
>
> 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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