Dear Igor,
I looked into this subtle problem and came to the following conclusions:
a) There is nothing wrong with the code.
Calculations in
i) I4/mmm (B-lattic, a a c),
ii) Cccm (doubled unit cell, CXY, a*sqrt2,c,a*sqrt2)and the
iii) Pma2 (primitive (again doubled) supercell,
Two questions:
a) Is it also wrong with 16.1? That had some accuracy improvements.
b) Is it still wrong when you increase the XC (over)sampling in
case.in0? Fundamentally the x & y axes are different from z in the LM
expansion.
N.B., numerical noise can be larger than one thinks.
On Tue, Jun
Hi,
I am running a pretty standard calculation for the BaFe2As2
superconductor; have done zillions of those before. For testing
purposes, I wanted to plot bands for the double-cell AF structure
(.struct attached), but for the nonmagnetic case and, again, I do think
I did the same before with
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