Hi,
i want to create XSF file for Al2O3 with following calculation but when i
give the command siesta < Al2O3.fdf> output , it does not work. here is fdf
file. suggest me what should i add in fdf file.
###################################################
SystemName Bulk Al2O3
SystemLabel Al2O3
NumberOfAtoms 5
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 13 Al
2 8 O
%endblock ChemicalSpeciesLabel
%block PS.lmax
Al 3
O 3
%endblock PS.lmax
%block PAO.Basis
Al 2 0.0
n=3 0 1
0.0
n=3 1 1 P
0.0
O 3 -0.28
n=2 0 2 E 40.58 3.95
4.95272270428712 3.60331408800389
1.00000000000000 1.00000000000000
n=2 1 2 E 36.78 4.35
4.99990228025066 3.89745395068600
1.00000000000000 1.00000000000000
n=3 2 1 E 21.69 0.93
2.73276990670788
1.00000000000000
%endblock PAO.Basis
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.00000000 0.00000000 0.00000000 1 Al
0.50000000 0.50000000 0.00000000 2 O
0.50000000 0.00000000 0.50000000 2 O
0.00000000 0.50000000 0.50000000 2 O
%endblock AtomicCoordinatesAndAtomicSpecies
XC.functional LDA
XC.authors CA
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H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
