apezol

Yes, the full error is: Traceback (most recent call last): File "mcu_run.py", line 3, in mymcu.plot_spin(band=2) File "/armando/packages/mcu/mcu/vasp/vasprun.py", line 1155, in plot_spin spin_text = spin_text.reshape(3,npoint[0],npoint[1]) ValueError: cannot reshape array of...

No problem, they're attached below [text.zip](https://github.com/hungpham2017/mcu/files/4766269/text.zip)

Dear Hung, Indeed, that was the problem, thank you very much. Perhaps it'd be appropriate to ask you, How can I select the energy on which the spin-texture is calculated?,...

Dear @hungpham2017 , Yes, I was expecting that. Well, then I'll wait for the next version, thanks again.

@zerothi That's perfect, thanks a lot!. Such an enhancement will be very beneficial for studying other spin and/or optical properties that might be integrated over the BZ =D .

Sure, these operators come after the orbital angular momentum which can be defined in a given basis. In particular, they are defined like this for the "p" states, and for...

Indeed, the formula containing the Berry (spin,orbital,etc) curvature is usually taken per band and it has the index (n) which ends up in the sum weighted by the FD distribution....

Hi @zerothi, I think this is related to the fact that in a periodic environment like crystals, orbital angular momentum isn't conserved and then you need to consider a 'cubic...

Well, in SIESTA the order of the orbitals is always the same, I mean, from the file *.ORB_INDX, it isalways like: s,px,pz,py,dxy.... and so on, and always on groups {s},{p's},{d's}....

Ah, ok I see. Yes, as long as SIESTA works with a LCAO basis, this should be the only way to write the operator for p and d states. Extending...