26.03.2023 15:52, pluto via Wien wrote:
To limit the size of the case.qtl I often limit the energy range and the
printed atoms in case.inq. For example, out of many atoms I only use 2
atoms, and I set the -1 to 1 range:
-1.0 1.0 Emin Emax
2 number of atoms
3 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
0 0 1
4 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
0 0 1
I'd say that 0 0 1 line (new axis z) should be only once:
-1.0 1.0 Emin Emax
2 number of atoms
3 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
4 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
0 0 1
Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Russia
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