[Wien] inso enquiry

[Manish Kumar]

Dear all,



I am new user of wien. I have to perform spin-orbit calculation of Ni2MnIn
(Means a compound with 3 non-equivalent atoms). I want to add local orbitals
for all the non-equivalent atoms. Please let me know- what possible changes,
we have to make in case.inso file to adjust 3 non-equivalent atoms. i.e. how
to specify NX in this file.

The case.inso file is-



WFFIL

 4  1  0                      llmax,ipr,kpot

 -10.0000   1.50000           emin,emax (output energy window)

   0.  0.  1.                 direction of magnetization (lattice vectors)

 NX                           number of atoms for which RLO is added

 NX1   -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX
times

 0 0 0 0 0                    number of atoms for which SO is switch off;
atoms



Thanking You-

Manish Kumar

I.I.T. Roorkee

INDIA
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