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Dear all:
when I do the calculation for AuLa2OP2. I always has the problem:
:WARNING: 0.031 Au CORE electrons leak out of MT-sphere
:WARNING: Rerun lstart with lower E-core separation energy (or increase
sphere size)
:WARNING: 0.414 La CORE electrons leak out of MT-sp
structure it displays wrong structure. however it define the same structure
for space group 216. but i need the structure file with space group 225.
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141 141 25 25 25
NO
REANGLARGE
1 0
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Someone, please correct me if I'm wrong.
For example, let full heusler Co2MnAl with 225 spacegroup be:
a = b = c = 5.694 angstrom
alpha = beta = gamma = 90 deg
Co (0,0,0) and (0.5,0.5,0.5)
Mn (0.25,0.25,0.25)
Al (0.75,0.75,0.75)
In StructGen, spacegroup 225 is selected. Then, the following is u
Thanks a lot for such a systematic discussion. It helped me.
> I believe the following will help you.
>
> You ignored several warnings, so probably your calculation is incorrect.
>
> In case you did not mention but have the warnings from nn:
>
> WARNING: Mult not equal. PLEASE CHECK outputnn-fil
estern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Supercell will NEVER reduce the unit cell parameters.
Probably you did it already in your first Au calculations !
Did you optimize the volume ?? After optimize.job the struct file
contains the lattice parameters from your "last" calculation!
PS: I don_t know what you want to simulate, but a 8-at
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