Sir,
As per your instructions "to include 5d in the basis of Te"
When I define the PAO basis as
Sm 4 # Label, l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
0.000 0.000
1.000 1.000
n=6 1 2
0.000 0.000
1.000 1.000
n=5 2 2
0.000 0.000
1.000 1.000
n=4 3 2
0.000 0.000
1.000 1.000
Te 3 # 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
n=5 2 2
0.000 0.000
1.000 1.000
it displayed the following error for Te
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 5d
SPLIT: ERROR Orbital with angular momentum L= 2 not bound in the atom
SPLIT: ERROR a cut off radius must be explicitely given
Stopping Program from Node: 0
But when I remove the 5d in the basis of Te it ran successfully.
Please guide me how can I define 5d in the basis of Te.
Regards and thanks,
Nidhi
[EMAIL PROTECTED] wrote: > Hi,
>
> I have made the changes according to u and defined the pseudo of Sm as
Hi -
If "u" refers to me, mind that I never advised you on the pseudo radii
for Sm...
I only meant that inclusing 4f is technically no error - but it will
probably lead to physically wrong results. Whatever...
Regarding your problems with calculations which sometimes stop
at an error in basis block, sometimes not:
you should carefully read the SIESTA doc file about the syntaxis
of the basis block. Namely:
> but when I define the PAO basis like
> %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
> n=6 1 2
> 0.000 0.000
> 1.000 1.000
> n=5 2 2
> 0.000 0.000
> 1.000 1.000
> n=4 3 2
> 0.000 0.000
> 1.000 1.000
- yes, it fails, because you declared 2 l-shells (1st line of the Sm block)
but in the following you pass the info for 4 l-shells. I thought we were
already past this problem...
> Again I mabe the changes in PAO basis 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
> n=4 3 2
> 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
>
> then the program run successfully but lattice parameter and band gap is
> far from our expt values.
Now this is formally correct (number of l-shells declared equals
number of l-shells passed), but the basis (at least for Sm) is not
complete enough - you'd need 5d in the basis.
And after you do this, do not expect to get band structure right,
because 4f states will most probably be at a wrong energy...
Good luck
Andrei Postnikov
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