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

[Giuseppe Mattioli]

Dear Bruce (please sign always your posts to this forum with full name  
and affiliation, we appreciate it)
You should add many more details (code version, list of simulations,  
input and relevant parts of output, ...). From your post it is  
impossible to understand what you have exactly done and whether there  
is any error or not.
HTH
Giuseppe

Quoting Bruce Wang <p15.wang at hdr.qut.edu.au>:

> 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



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>