Dear SIESTA users.

I am trying to run a calculation with a SmNiO3 structure. I am using the
pseudo potentials from the Pseudo Dojo database. The Sm pseudo potential
treats the f-electrons as frozen. Initially, when I try to run with the
basis generated by SIESTA, the calculation fails because it tries to define
an orbital for the 4f electrons giving me the error:
" SPLIT: ERROR Orbital with angular momentum L= 3 not bound in the atom"

Thus I tried to define the basis manually but for some reason the charge in
the occupied basis is not correct. The valence configuration in the pseudo
potential is

 total-valence-charge="11"
 n="5" l="s" occupation="2"
 n="5" l="p" occupation="6"
 n="5" l="d" occupation="1"
 n="6" l="s" occupation="2"

However, I end up getting the following:

atm_pop: Valence configuration (for local Pseudopot. screening):
 5s( 2.00) 6s( 2.00)
 5p( 6.00) 6p( 0.00)
 5d( 0.00)
Vna: chval, zval:   10.00000  11.00000
You might have an extra low-lying basis orbital
Total charge in occupied basis states different from valence charge
Total charge in occupied basis states different from valence charge

My .fdf file is

NumberOfSpecies         3
NumberOfAtoms           20

LatticeConstant         1.00 Ang
AtomicCoordinatesFormat ScaledByLatticeVectors
MeshCutoff              3000 eV
PAO.BasisSize           TZP
PAO.EnergyShift         0.01 eV
XC.Functional           GGA
XC.Authors              PBE
SCF.Mixer.History       15
SCF.Mixer.Method        Broyden
Spin                    polarized
SCF.H.Tolerance         0.0001 eV
SCF.EDM.Tolerance       1e-05 eV
Diag.Algorithm          ELPA-1stage

%block ChemicalSpeciesLabel
 1 62 Sm
 2 28 Ni
 3  8 O
%endblock ChemicalSpeciesLabel

%block LatticeVectors
  5.313218 0.000000 0.000000
  0.000000 5.518880 0.000000
  0.000000 0.000000 7.588219
%endblock LatticeVectors

%block AtomicCoordinatesAndAtomicSpecies
0.985333 0.061680 0.250000 1
0.014667 0.938320 0.750000 1
0.485333 0.438320 0.750000 1
0.514667 0.561680 0.250000 1
0.500000 0.000000 0.000000 2
0.000000 0.500000 0.000000 2
0.500000 0.000000 0.500000 2
0.000000 0.500000 0.500000 2
0.085276 0.480991 0.250000 3
0.914724 0.519009 0.750000 3
0.585276 0.019009 0.750000 3
0.414724 0.980991 0.250000 3
0.704218 0.295766 0.044813 3
0.295782 0.704234 0.955187 3
0.204218 0.204234 0.955187 3
0.795782 0.795766 0.044813 3
0.295782 0.704234 0.544813 3
0.704218 0.295766 0.455187 3
0.795782 0.795766 0.455187 3
0.204218 0.204234 0.544813 3
%endblock AtomicCoordinatesAndAtomicSpecies

%block kgrid_Monkhorst_Pack
 8  0  0   0.0000
 0  8  0   0.0000
 0  0  6   0.0000
%endblock kgrid_Monkhorst_Pack

%block PAO.Basis
Sm  4
 n=5  0  1
   0.000
   1.000
 n=5  1  1
   0.000
   1.000
 n=5  2  2
   0.000   0.000
   1.000   1.000
 n=6  0  3 P  1
   0.000   0.000
   1.000   1.000
%endblock PAO.Basis

I hope you can help me.

Best Regards,
Andres
-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

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