: Saturday, February 13, 2016 3:26 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Energy convergence with spin-orbit
Convergence, in particular at surfaces and with localized states at EF,
can be difficult.
In particular, the default TETRA method might give problems due to the
missing
Convergence, in particular at surfaces and with localized states at EF,
can be difficult.
In particular, the default TETRA method might give problems due to the
missing 3rd dimension and TEMP/TEMPS with some broadening (try as small
as possible (0.002) first, but eventually you need to increase
Dear Wien2k users,
I am trying to do a magnetic impurity calculation on a surface including
spin-orbit coupling.
I set the energy and charge convergence to 0.1 and 0.001, respectively. The
calculation is
well converged if magnetization is in-plane but for out of plane magnetization
I have only done a few -so calculations, but from the list they seem to
lead to problems. A few suggestions:
a) Check for user error when you setup the in plane calculation. Have you
used the right symmetry reduction? This seems to be the most common issue.
b) Check that you are using the
, 2016 7:49 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Energy convergence with spin-orbit
I have only done a few -so calculations, but from the list they seem to lead to
problems. A few suggestions:
a) Check for user error when you setup the in plane calculation. Have you used
ly.
>
> Thanks,
> Fhokrul
>
>
>
> From: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks [
> laurence.ma...@gmail.com]
> Sent: Friday, February 12, 2016 7:49 AM
>
: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks
[l-ma...@northwestern.edu]
Sent: Friday, February 12, 2016 9:14 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Energy convergence with spin-orbit
The energy is not always
_
> From: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks [
> l-ma...@northwestern.edu]
> Sent: Friday, February 12, 2016 9:14 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [W
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