30.03.2023 14:22, Lyudmila Dobysheva via Wien wrote:
-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,
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
The qtl and output1 files must "agree". You cannot simply limit the qtl
file.
If you really want to save space, you would have to limit the energy
range in case.in1.
Am 26.03.2023 um 13:52 schrieb pluto via Wien:
Dear All,
To limit the size of the case.qtl I often limit the energy range
Dear All,
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
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