Hello for my structure I need to extract decomposed P orbitals including px, py, and pz. Could anyone please help me how to have these orbitals using material studio? Best Mahdie

In the *.outmol ffile one sections starts with: Eigenvalues (au), occupations, and MO coefficients:

and there is a table with these with the eigenvalues, occupation, and eigenvectors. The eigenvalues are the energy of an orbital and the eigenvalues are the MO coefficients for the basis function of the selected basis set.

Hi, I have not seen these lines in a outmol file. Attached please find the input as well as the outmol files. Could you please check and let me know if my input file it correct? Best

I have a periodic system named graphitic carbon nitride. I need to get decomposed p orbitals, i.e. px, py, and pz, of different elements. I used castep and calculated band structure as well as DOS and PDOS. But I couldnt get px, py, pz. Is there any way to have these in our calculation in material studio?

Carsten (Accelrys)

For DMol3 please add this to the relevant *.input file:

print eigenvectors

VAMP should print the eigenvectors by default.

mahduCould you please let me know where I can add this? I need to plot Px, Py, and Pz versus energy Carsten (Accelrys)Please search the help for print AND eigenvectors to find more about the print keyword.

Please search the help for rundmol3 to find out how to manipulate the *.input file.

mahduI did as you said, but I have not got any results on px py pz. Since it is so urgent for me, could you please help me more Best

Carsten (Accelrys)In the *.outmol ffile one sections starts with:

Eigenvalues (au), occupations, and MO coefficients:

and there is a table with these with the eigenvalues, occupation, and eigenvectors. The eigenvalues are the energy of an orbital and the eigenvalues are the MO coefficients for the basis function of the selected basis set.

mahduHi, I have not seen these lines in a outmol file. Attached please find the input as well as the outmol files. Could you please check and let me know if my input file it correct?

Best

Carsten (Accelrys)Please use print eigenvectors rather than print eigenvalues.

Nevertheless, this seems to be a periodic system with more than one k-point where this will not work. Only if the run is done for the \Gamma point..

Which kind of system do you have? Is just the \Gamma point perhaps sufficient?

What do you expect to get from this at the end anyway?

mahduI have a periodic system named graphitic carbon nitride. I need to get decomposed p orbitals, i.e. px, py, and pz, of different elements. I used castep and calculated band structure as well as DOS and PDOS. But I couldnt get px, py, pz. Is there any way to have these in our calculation in material studio?