Dear SIESTA users,
I am learning how to set up the soft confinement with TiO2 system with
siesta-2.0.1. I found that whether I have apply the soft confinement
or not, the basis in output is the same.
for both specifications
O 3 0.09
n=2 0 2
4.601 2.082
1.000 1.000
n=2 1 2
5.813 2.127
1.000 1.000
n=3 2 1
7.798
1.000
and
O 3 0.09
n=2 0 2 E 24.13 2.59
4.601 2.082
1.000 1.000
n=2 1 2 E 47.15 2.61
5.813 2.127
1.000 1.000
n=3 2 1 E 41.49 4.31
7.798
1.000
The basis specification in output file is the same.
O 3 0.090 # Label, l-shells, ionic net charge
n=2 0 2 # n, l, Nzeta
4.574 2.107
1.000 1.000
n=2 1 2 # n, l, Nzeta
5.874 2.161
1.000 1.000
n=3 2 1 # n, l, Nzeta
7.929
1.000
Also, the output file has line
atom: SANKEY-TYPE ORBITALS:
Does this mean, the soft confinement is not successfully applied?
Thanks!
Charles
--
NMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMR
NMR Dr. Qiang "Charles" Chen NMR
NMR Department of Physics and Astronomy NMR
NMR University of North Carolina NMR
NMR Phillips Hall, CB#3255 NMR
NMR Chapel Hill, NC 27599-3255 NMR
NMR Tel: 919-962-1571 (O) NMR
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