Hello sir, I have a questions to ask you
1-I have a Heusler alloy when I calculated the band structure I find that
the energetic gap exceeds or touches the conduction band of the fermi
levels in (spin dn) direction
My question, is this compound is a half metal or metal
2-how I can distinguish a
Some literature:
https://arxiv.org/pdf/1210.7738.pdf
On Monday 2017-08-14 10:51, SEMEH NOUI wrote:
Date: Mon, 14 Aug 2017 10:51:55
From: SEMEH NOUI
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject:
I experienced a problem with dstart of version 17.1,
an error appears as given below when running a calculation for the attached
structure (initialisation with defaults).
A closer look, however, shows that this error does not result from lapw2 but
from dstart.
(I found NANs in some files used
Please read and understand
C. Felser and G. H. Fecher (Eds.)
Spintronics : From Materials to Devices
in particular the chapters on Heusler compounds
ISBN 978-90-481-3831-9
ISBN 978-90-481-3832-6 (eBook)
DOI 10.1007/978-90-481-3832-6
Springer Dordrecht Heidelberg New York London
Ciao
Gerhard
You probably have to drop/change the optimization level and/or use -ftz
(perhaps -noftz). I have seen related issues in mixer when small numbers
are added leading to NaN's being output. I blame this on Intel, although I
may be wrong.
On Mon, Aug 14, 2017 at 7:49 AM, Fecher, Gerhard
I tried already -O0
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and
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