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.w...@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
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
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