:* A Mailing list for WIEN2k users
> *Cc:* Luigi Maduro - TNW
> *Subject:* Re: [Wien] Spin-orbit coupling SCF not converging
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> What version of Wien2k are you using, particularly the mixer (grep
> MULTISECANT *.scfm)?
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> Your calculations are "starving to
As general information, Beta is a scaling of the predicted step. Earlier
versions of the mixer used an algorithm based upon improvements for this,
in the more recent version (improved in the next one, 10.5) it is estimated
from the previous history. A value of 0.05 means that the mixer thinks that
What version of Wien2k are you using, particularly the mixer (grep
MULTISECANT *.scfm)?
Your calculations are "starving to death". The step size is so small (both
the GREED and Beta) that it is bouncing around on numerical noise. It may
well have already converged to the limits of the
A general comment about convergence, as there have been a few recent
questions.
Convergence is similar to paddling a canoe down a river from the mountains
to the sea. Sometimes the water is rushing by and you (the mixer) have to
try and avoid the rocks (ghost bands); sometimes you go over a
lapwso should work for surface slabs.
Is it a magnetic system ?? Probably not.
My guess: these slabs get metallic and you used TETRA ??? The
additionally degeneracy may cause problems.
For a 2D system always use TEMP(S) and some smearing (conservative: 2
mRy; to get improved scf-convergence
For the convergence, please run "Check-mixing" (for recent versions) and
paste the result. This may give an idea. It may be that the calculation is
slowly changing the spin/orbital momentum and progressing towards the
solution. You may have a tunnel or even spiral convergence.
For SOC, the
Which 2016 ifort? Check in a terminal with: ifort -v
The Update 3 (16.0.3.210) in particular was bad to use [1,2].
Below, I see libmkl_blacs_inte, which likely indicates you are using
impi. You might need the Intel 2019 update 5 having the memory leak fix
[3,4].
The process interrupted
No. lambda is calculated from dV/dr. You would need to hack the code.
Am 07.05.2016 um 19:22 schrieb Yundi Quan:
Hi,
Is there a way to manually increase the spin orbit coupling strength
\lambda, i.e. manually change the coefficients before L\dot S? Thanks.
Yes, this is probably the proper way to do. We use this in some other
codes to set the relativistic effects to zero
Monitor the SO splitting of some semicore p-states to see the effect.
Am 08.05.2015 um 10:04 schrieb Victor Pardo:
Dear Wien2k users,
we are trying to tune by hand the
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