[Wien] electron density maps for several unit cells

[Peter Blaha]

For sure this is an error in your case.in5.

When you specify a plane larger than the first unit cell, you need to 
increase the corresponding "repetition numbers".

PS: When you do a calculation with -orb, you have to use a "magnetic" 
(spin-polarized) setup.But when you want zero magnetization, you can 
save time using    runsp_c_lapw -orb ....

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Luc Fruchter <luc.fruchter at u-psud.fr> wrote:
(Using Wien2k 19.1)

I try to compute the electron density for Sr2RhO4, from a non-mag, orb + 
SOC, scf cycle.

After computing case.clmval for some energy range, using lapw2 (-up 
-so), the electron density in a RhO2 crystallographic plane containing 
several unit cells invariably displays different densities for atoms 
which should be equivalent (postcript figures attached).  No matter the 
grid spacing in case.in5 or the number of unit cells: half of the plane 
displays smoothed electron density.
It is not a plotting problem, as checked with different graphic 
programs. Plots over only one unit cell, however, display correct, 
similar densities for equivalent atoms.
I could reconstruct the density for several unit cells from such data, 
but is there no way to obtain it directly from the appropriate grid ?


-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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