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#
# System which gives problems with split
# To see them, uncomment the PAO.FixSplitTable directive
#
SystemName Ag test
SystemLabel ag
NumberOfAtoms 1
NumberOfSpecies 1
Reparametrize.Pseudos T # Options for more accuracy
Restricted.Radial.Grid F
XC.functional GGA
XC.authors PBE
Meshcutoff 100 Ry
%block ChemicalSpeciesLabel
1 47 Ag
%endblock ChemicalSpeciesLabel
# Full template for Basis parameters
#
Basis.Pressure 0.02 GPa # As in Anglada et al
PAO.FixSplitTable T
#PAO.SoftDefault T # Global soft-confinement options
#PAO.SoftPotential $Global_Vsoft Ry
#PAO.SoftInnerRadius $Global_Soft_Radius
#
PAO.BasisType split
%block PAO.Basis # Define Basis set
Ag 3 0.0700000
n=5 0 2 S 0.1500000 E 4.5000000 -0.9000000
4.9700000 0.000000
1.00000 1.000000
n=5 1 1 E 2.9200000 -0.5000000
5.0100000
1.00000
n=4 2 2 S 0.1500000 E 4.9400000 -0.5000000
5.1200000 0.000000
1.00000 1.000000
%endblock PAO.Basis
LatticeConstant 4.09 Ang
%block LatticeVectors
0.500 0.500 0.000
0.500 0.000 0.500
0.000 0.500 0.500
%endblock LatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
0.000000 0.0000 0.0000 1
%endblock AtomicCoordinatesAndAtomicSpecies
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