[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
>>>>>>>
>>>>>>
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