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Basis vectors of Heusler alloy Date: 2013/02/05 19:47 Name: idu Dear Prof. Ozaki and OpenMX users i am new user and using openmx 3.5 and do not know more about it. i want to run a calculation of Heusler alloy of CoMn2Ga type. the positions of the atoms are at Mn 1 at 0 0 0 Mn 2 at .25 .25 .25 Co at .5 .5 .5 Ga at .75 .75 .75 the problem is that i am not able to define the basis vectors if i have to run a calculation in bulk. please help me Regards Idris

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Re: Basis vectors of Heusler alloy ( No.1 ) Date: 2013/02/05 20:36 Name: Zsolt For a ferromagnetic configuration (I doubt that this is going to be FM), it should look something like this: Atoms.UnitVectors.Unit Ang <Atoms.UnitVectors 5.95 0.000 0.000 0.000 5.95 0.000 0.000 0.000 5.95 Atoms.UnitVectors> Atoms.Number 16 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 Mn 0.25 0.25 0.25 8.5 6.5 0 0 0 0 0 off 2 Mn 0.75 0.75 0.75 8.5 6.5 0 0 0 0 0 off 3 Mn 0.75 0.75 0.25 8.5 6.5 0 0 0 0 0 off 4 Mn 0.25 0.25 0.75 8.5 6.5 0 0 0 0 0 off 5 Mn 0.75 0.25 0.75 8.5 6.5 0 0 0 0 0 off 6 Mn 0.25 0.75 0.25 8.5 6.5 0 0 0 0 0 off 7 Mn 0.25 0.75 0.75 8.5 6.5 0 0 0 0 0 off 8 Mn 0.75 0.25 0.25 8.5 6.5 0 0 0 0 0 off 9 Co 0 0 0 8.5 6.5 0 0 0 0 0 off 10 Co 0 0.5 0.5 8.5 6.5 0 0 0 0 0 off 11 Co 0.5 0 0.5 8.5 6.5 0 0 0 0 0 off 12 Co 0.5 0.5 0 8.5 6.5 0 0 0 0 0 off 13 Ga 0.5 0.5 0.5 6.5 6.5 0 0 0 0 0 off 14 Ga 0.5 0 0 6.5 6.5 0 0 0 0 0 off 15 Ga 0 0.5 0 6.5 6.5 0 0 0 0 0 off 16 Ga 0 0 0.5 6.5 6.5 0 0 0 0 0 off Atoms.SpeciesAndCoordinates> Best Regards, Zsolt Re: Basis vectors of Heusler alloy ( No.2 ) Date: 2013/02/06 21:11 Name: idu thanks i will try this isnt any option so that we make use of only 4 atoms in calculation?

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