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Transport calculation in Fe-MgO-Fe system, LEFT lead cannot be superposed on the original cell Date: 2012/11/27 02:24 Name: Kamaram   <kmunira@mint.ua.edu> I get the following error when I am trying to run a Fe/Mgo/Fe system: The LEFT lead cannot be superposed on the original cell even after the translation. Check your atomic coordinates of the LEFT lead. The coordinates for the entire system is as follows: Atoms.Number 16 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 Fe 0.0000 0.0000 2.8660 8.00 6.00 2 Fe 1.4330 1.4330 4.2990 8.00 6.00 3 Fe 0.0000 0.0000 5.7320 8.00 6.00 4 Fe 1.4330 1.4330 7.1650 8.00 6.00 5 Mg 0.0000 0.0000 9.3250 4.00 4.00 6 O 1.4330 1.4330 9.3250 3.00 3.00 7 O 0.0000 0.0000 11.3520 3.00 3.00 8 Mg 1.4330 1.4330 11.3520 4.00 4.00 9 Mg 0.0000 0.0000 13.3790 4.00 4.00 10 O 1.4330 1.4330 13.3790 3.00 3.00 11 O 0.0000 0.0000 15.4060 3.00 3.00 12 Mg 1.4330 1.4330 15.4060 4.00 4.00 13 Fe 0.0000 0.0000 17.5660 8.00 6.00 14 Fe 1.4330 1.4330 18.9990 8.00 6.00 15 Fe 0.0000 0.0000 20.4320 8.00 6.00 16 Fe 1.4330 1.4330 21.8650 8.00 6.00 Atoms.SpeciesAndCoordinates> # # Lead-Left # LeftLeadAtoms.Number 2 <LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Fe 0.0000 0.0000 0.0000 8.00 6.00 2 Fe 1.4330 1.4330 1.4330 8.00 6.00 LeftLeadAtoms.SpeciesAndCoordinates> # # Lead-Right # RightLeadAtoms.Number 2 <RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Fe 0.0000 0.0000 23.2980 8.00 6.00 2 Fe 1.4330 1.4330 24.7310 8.00 6.00 RightLeadAtoms.SpeciesAndCoordinates> The lead coordinates and lattice vectors is as follows: Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit AU # Ang|AU <Atoms.SpeciesAndCoordinates 1 Fe 0.0000 0.0000 0.0000 8.0 6.0 2 Fe 1.433 1.433 1.433 8.0 6.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 0.0000 0.0 10.00 2.866 0.000 0.000 0.00 2.866 0.000 Atoms.UnitVectors> What am I missing?

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