t; stop error
>
>
> Thank you for helps.
>Sincerely,
>sufyan Naji
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There is no general answer for the Heusler compounds (as is also true for all
other classes of compounds)
but I have some hundred calculations on my computer that show that 2000k points
in the full BZ are not enough to have any reliable results for Heusler
compounds.
Usually you should check fo
sufyan Naji
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Saba, generally if I am running a system that is not big, such as the Heuslers
or supercells thereof, 2000 k points in the full BZ is enough. For bigger
systems the number of k-points will be limited by your patience and access to
parallel computing resources, but for a basic scf calc I very rar
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than the interface so hopefully you can
instruct the step by step commands for generating case. struct.
*Thank you in advance
Best regards
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What I always do is try and stick with a similar density of points in
reciprocal space. Hence if you used a grid of LxMxN for a 1x1x1 cell
then I would use (L/P)x(M/Q)x(N/R) for a PxQxR supercell.
Note: at the top of case.kgen you can see what the grid is, and this
is a better measure than "2000 k
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himire
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gards
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> Bi2Se3 with the given
> lattice parameters and atomic positions for space group R3m (166).
> The atomic positions along (x, y, z) are as follows:
> Bi = 0, 0. 0.40046
> Se (1) = 0, 0, 0.2097
> Se (2) = 0, 0, 0
> when I select l start =-6 or -9 it shows that core
>
#x27;.
best regards
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> Calculating SO first is not a good selection. At the step 'runsp_lapw
> -NI -i 1' one will get the error 'the energy is not converged'.
This is NOT an ERROR, but merely a WARNING that after 1 iteration WIEN2k
cannot judge if the energy is converged.
But YOU should know, that you already conver
I can't remember if there was a problem with vec2old and -local in this
version.
In any case, if you are not using a local $SCRATCH directory, comment
the line with vec2old in lapw2para (thise line should just
collect the vector_* files from different local scratch-directories on
the
Below is the case.struct which you need. With RMT=2.5 for all atoms, and
only 1/3 of the atoms in your original file. Compare with yours, and
ponder the differences...
Stefaan
Bi2Se3
R LATTICE,NONEQUIV.ATOMS: 3 166 R-3m
MODE OF CALC=RELA unit=bohr
7.829135 7.829135 54.114197 90.00
Try the following, make the NiO non-magnetic before starting the LDA+U
calculation (with U from the very beginning)
most probably the solution will stay non-magnetic (indeed also if you do that
without U for Fe as an example).
For LSDA you use an additional term sigma B in the potential, if this
you have a RMT of 0.74 bohr for Se how can that be in nature ?
this means youre structure is wrong
If there is a misprint in the paper you used (I did not check) then
go to any available data base for structures to find the correct one.
Ciao
Gerhard
Dr. Ger
I guess the non-magnetic solution is the one where you started from the
converged LDA calculation
and the magnetic one is the one where you started with LDA+U from scratch.
You did not tell much about the system you are calculating and why you used
LDA+U
without knowing this, any thing for expla
your RMT's are too small, or in other words: youre structure is wrong
Ciao
Gerhard
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at ze
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