Hi to all,
Dear users, as we know the valence configuration of Sm is 4f6,6s2. In order to
combine it with chalcogenides it is necessary to make the net ionic charge of
Sm to 2, means we have to consider the 4f6 in the core. When we define the PAO
basis set as
%block PAO.Basis
Sm 2 # Label, l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
0.000 0.000
1.000 1.000
Te 2 # Species label, number of l-shells
n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
0.000 0.000
1.000 1.000
n=5 1 2 # n, l, Nzeta
0.000 0.000
1.000 1.000
%endblock PAO.Basis
it will display the following message
reinit: -----------------------------------------------------------------------
reinit: System Name: SmTe
reinit: -----------------------------------------------------------------------
reinit: System Label: SmTe
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Sm Atomic number: 62
Species number: 2 Label: Te Atomic number: 52
Ground state valence configuration: 6s02 4f06
Reading pseudopotential information in formatted form from Sm.psf
Ground state valence configuration: 5s02 5p04
Reading pseudopotential information in formatted form from Te.psf
Bad format of (n), l, nzeta line in PAO.Basis
Stopping Program from Node: 0
If I include the 4f6 in basis set it will make the net charge 8 and behave as a
semi core.
If I use a already generated pseudo file of Te which include 5s2, 5p4, 4d0 and
4f0 But how can 4d0 is possible although it contains 10 electrons. When I use
this file then we get results but band gap in B1 phase is ~10eV which is quite
far from the expt 0.67eV.
Please help me how can i resolve the problem of valence charge .
Thanks in advance.
Nidhi
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