[QE-users] Missing d orbital in projected band structure of CaC6

[Bruce Wang]

Dear QE users and developers,

I am currently working on calculating the projected band structure of CaC6 using quantum espresso with GGA+UItrasoft pseudopotential (Ca.pbe-spn-rrkjus_psl.1.0.0.UPF). However, I have encountered an issue with obtaining the 3d orbital wavefunctions for Calcium.

I followed the QE PP examples, and I have managed to obtain the 4s and 3p orbitals. The 3d orbital was missing while it should existed.

I would greatly appreciate any guidance on how to retrieve the 3d orbital character of Calcium for my projected band structure calculations.

Thank you for your time and assistance.


Regards,
Bruce
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