I'm pretty sure the problem is connected with the tetrahedron method,
but also the presence of van Hove singularities and a k-mesh, which is
not converged.
a) As mentioned before, for all scf quantitites there is no problem if
one uses TEMP, but already the scf cycle differs when using TETRA.
No "0001" at the end (Google autocorrect strikes again).
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Nov 28, 2017 6:35 AM, "Laurence Marks"
I looked into the two directories which you provided in a previous mail.
Why do you have 16 and 8 symm.ops in the corresponding struct files ???
Definitely you should also have in the 100 case 16 sym.ops.
I can therefore also see a vastly different number of k-points for the 2
scf files.
A better response after more coffee.
You might have found a simple (& therefore useful) case that highlights a
symmetry issue that I think is present, but have never been able to pin
down. The key now is to try and find some way to eliminate it, since it
could be in too many places (e.g.
Ignore my last email, I had the wrong selection rules -- too early, not
enough coffee.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Nov 28, 2017 5:58 AM, "Laurence
Interesting. I assume that this is with -so. Does the sum :PUP+:PDN obey
the fcc selection rules? (You can also look at the PW in case.clmsum &
case.valup/dn.)
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert
Dear Laurence,
thank you for your detailed answer.
I have tried all your suggestions,
- I changed case.in0 with increased oversampling by factor two (new
parameters LUSE 26 and IFFTfactor 4)
start of case.in0 ---
TOTÂ XC_LDA (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)
Let me clarify slightly my comment about symmetry -- as I realized the
explanation (I think) and can also suggest something that might help.
First, concerning symmetry the explanation is I believe simple. If the
problem has a real symmetry operation such as inversion which is being
removed, then
Dear all,
thank you for your comments:
1)
Did you use a Gamma centered k mesh (and enough k points)
I have checked that the same inequality in MLD, appears both when
k-points are shifted or not shifted. So, influence of shift of k-points
can be ruled out.
I have 30x30x30 k-points, which
I suppose that this does not have to do (much) with centering the mesh.
My guess based on other QMO calculations is that some contributions to
mat. els. of e.g. vx*vx from different parts of the BZ don't cancel
(numerically) even if they actually should.
It is instructive to repeat the
There was a recent discussion on magnetic anisotropy, With a remark by Peter,
Did you use a Gamma centered k mesh (and enough k points)
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
Hi Gerhard,
I know that due to SO, the electronic structure calculated for 100, 010
and 001 magnetization directions are different.
The problem I have is following:
I have three calculated electronic structures of bcc Fe, with
magnetizations along 001, 010 and 100.
Then, for any cubic
Hi Jaroslav,
with SO, 001 is not equivalent to 001 or 010, if the magnetisation is along 001
this you see easily from the changed symmetry after initializing SO (symmetso)
regards from Dresden
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be
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