Hi Zahra,
Sorry I forgot to add perhaps the most important thing, which is look at
the QE examples and read the manuals thoroughly, you can even read headers in
the fortran files which have valuable information such as how to proceed with
calculations and references to papers that describe the underlying theory.
Kindest regards,
Louis
________________________________
From: [email protected] <[email protected]> on behalf of
Louis Fry-Bouriaux <[email protected]>
Sent: 12 February 2017 17:53:02
To: [email protected]
Subject: Re: [Pw_forum] homo and lumo
Hi Zahra,
I do not have much experience with QE myself, and have very little knowledge
of what you are trying to do, but I would suggest trying to find papers and
online resources that treat this problem in some way or other.
After a quick search I found this study that made use of QE:
https://arxiv.org/pdf/0809.0630.pdf
Perhaps more relevant to your particular requirements is this:
https://arxiv.org/pdf/1610.09046.pdf
I'm honestly not sure if this will help at all but these seem to go in the
direction you wish. Maybe look at the use of Wannier functions, and try to find
existing CO studies of the HOMO and LUMO.
Kindest regards,
Louis
________________________________
From: [email protected] <[email protected]> on behalf of
zahra krim <[email protected]>
Sent: 12 February 2017 15:35:56
To: [email protected]
Subject: [Pw_forum] homo and lumo
Dear,
I am a beginner student with quantum espresso code, I would like to study the
boundary orbitals of the molecule of CO, I would be grateful if anyone can help
me to show the steps to follow in order to study the HOMO and LUMO of carbon
monoxide;
Cordially
K.zahra
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