[Wien] Init_lapw

[Hena Das]

Dear All,

I have started calculation of the electronic and magnetic properties of
La2NiMnO6 using the Wien2k package. During calculations I am facing some
problems.

La2NiMnO6 has monoclinic structure with space group P21/n (14) and lattice
parameters are a=5.467 A, b=5.5105 A, c=7.7512 A and beta=90.1199 degree. I
have generated the La2NiMnO6.struct file and there was no problem. But when I
am running the /init_lapw to initialize the calculation it is creating some
problems, which I really don't understand. Actually when I am giving the input
"nn=2", in the La2NiMnO6.outputnn file is is writting the massage " Z changed
to IANTR+999 to determine equvalency" for each nonequivalent oxygen atoms (
there are three nonequivalent oxygen atoms O1, O2, O3) and in the next stage,
ie when the program is calculating the point and spacegroup for the given
structure, I don't know why, it is changing the space group of the given
system from P21/n to P21/c (ie where gama is not equal to 90 degree) and also
the values of a, b, c.

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