<div dir="ltr">Dear Xiaoming,<div> </div><div>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.</div><div> </div><div>Yours,</div><div> </div><div>Vladimir пятница, 12 октября 2018 г., 13:47:35 UTC+2 пользователь Xiaoming Wang написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Vladimir,<div> </div><div>Thanks for you reply.</div><div> </div><div>My input of the print part is:</div><div>------------ &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<div>---------------------------------------</div><div> </div><div>However, with CARTESIAN OFF, I get only the orbital #4:</div><div> </div><div>----------------------------------------</div><div> 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</div> On Friday, October 12, 2018 at 5:51:08 AM UTC-4, Vladimir Rybkin wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Xiaoming,<div> </div><div>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.</div><div> </div><div>Yours,</div><div> </div><div>Vladimir четверг, 11 октября 2018 г., 16:26:57 UTC+2 пользователь Xiaoming Wang написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Vladimir,<div> </div><div>Are you saying the option of printing MOs with eigenvector on is not printing the MO coefficients?</div><div> </div><div>Best,</div><div>Xiaoming On Thursday, October 11, 2018 at 9:36:49 AM UTC-4, Vladimir Rybkin wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Xiaoming,<div> </div><div>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.</div><div> </div><div>Yours,</div><div> </div><div>Vladimir четверг, 11 октября 2018 г., 15:24:16 UTC+2 пользователь Xiaoming Wang написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div> </div><div>I just missed one thing. The MOs could also be printed with spherical coordinates. Then, it should be consistent.</div><div> </div><div>Best,</div><div>Xiaoming On Thursday, October 11, 2018 at 9:21:56 AM UTC-4, Xiaoming Wang wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Vladimir,<div> </div><div>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).</div><div> </div><div>Best,</div><div>Xiaoming On Thursday, October 11, 2018 at 4:28:32 AM UTC-4, Vladimir Rybkin wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Xiaoming,<div> </div><div>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. </div><div> </div><div>Yours,</div><div> </div><div>Vladimir среда, 10 октября 2018 г., 16:16:56 UTC+2 пользователь Xiaoming Wang написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<div> </div><div>I'd like to check the equation C^T S C = 1, where C is MO coefficient and S the overlap matrix. </div><div>However, for my test calculation, C is 54*1 while S is 52*52. I checked the basis details, for the</div><div>MO coefficient, there are 6 d orbitals (dx2,dxy,dxz,dy2,dyz,dz2), while for the overlap matrix,</div><div>only 5 d orbitals (d-2,d-1,d0,d+1,d+2) are printed. Why is like that? Am I missing something?</div><div> </div><div>Best,</div><div>Xiaoming </div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div>