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Projected Bandstructure with Unfolding Method Date: 2016/08/16 22:32 Name: Riemann   <riemann.derakhshan@gmail.com> Dear OpenMX users and developers, I want to put graphene on substrate, then study the effect of substrate on free-standing graphene. I want to extract the bandstructure of free standing graphene from bandstructure of whole of system (same as paper: Stability and electronic properties of two-dimensional silicene and germanene on graphene-Physical Review B-Vol 88- Issue 24 page 2-7), now I want to know if it possible with unfolding method by means of OpenMX-3.8 without incrasing the number of unitcells? Herewith I've attached the Input data which I've used for extracring the free-standing graphene bandstructure from whole of sysytem. But I've faced with an error appears in the below. Now I want to know if am I right and it can be done (extract the free-standing graphene bandstructure from bandstructure of whole of system), which modification I should do in my input file? any help is appreciated. Thank in advance Riemann # # File Name # System.CurrrentDirectory ./ # default=./ System.Name C-Cl level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) DATA.PATH /home/riemann/DFT/openmx3.8/DFT_DATA13 # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species C C6.0-s2p2d1 C_CA13 Cl Cl7.0-s2p2d1 Cl_CA13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 6 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 C 1.00000000000000 0.00000000000000 0.40000000000000 2.0000 2.0000 2 C 0.33333300000000 0.66666700000000 0.40000000000000 2.0000 2.0000 3 C 1.00000000000000 0.00000000000000 0.80000000000000 2.0000 2.0000 4 C 0.33333300000000 0.66666700000000 0.80000000000000 2.0000 2.0000 5 Cl -0.00000000000000 0.00000000000000 0.25000000000000 3.5000 3.5000 6 Cl 0.33333300000000 0.66666700000000 0.55000000000000 3.5000 3.5000 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 2.461200000000 0.000000000000 0.000000000000 -1.230600000000 2.131461723794 0.000000000000 0.000000000000 0.000000000000 12.709000000000 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE #scf.SpinPolarization nc # On|Off|NC #scf.SpinOrbit.Coupling on scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 25.00 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver Band # DC|GDC|Cluster|Band scf.Kgrid 16 16 1 # means 4x4x4 scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.400 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 8 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx # # Band dispersion # Band.dispersion off # on|off, default=off # # Unfolding of bands # Unfolding.Electronic.Band on # on|off, default=off Unfolding.LowerBound -15.0 # default=-10 eV Unfolding.UpperBound 6.0 # default= 10 eV Unfolding.desired_totalnkpt 40 Unfolding.Nkpoint 4 <Unfolding.kpoint G 0.00000000000 0.00000000000 0.0000000000 M 0.50000000000 0.00000000000 0.0000000000 K 0.33333333333 0.33333333333 0.0000000000 G 0.00000000000 0.00000000000 0.0000000000 Unfolding.kpoint> <Unfolding.ReferenceVectors 2.461200000000 0.000000000000 0.000000000000 -1.230600000000 2.131461723794 0.000000000000 0.000000000000 0.000000000000 12.709000000000 Unfolding.ReferenceVectors> <Unfolding.Map 1 1 2 1 3 1 4 1 5 2 6 2 Unfolding.Map> ============================= Error ======================================================= ******************************************************* Unfolding of Bands ******************************************************* Cannot assign atoms in the reference cell properly! Could be due to more than one same atom in the reference cell! Check the input file, maybe the structure is highly disordered or you need to set the reference origin by yourself! Cannot assign atoms in the reference cell properly! Could be due to more than one same atom in the reference cell! Check the input file, maybe the structure is highly disordered or you need to set the reference origin by yourself! Cannot assign atoms in the reference cell properly! Could be due to more than one same atom in the reference cell! Check the input file, maybe the structure is highly disordered or you need to set the reference origin by yourself! Cannot assign atoms in the reference cell properly! Could be due to more than one same atom in the reference cell! Check the input file, maybe the structure is highly disordered or you need to set the reference origin by yourself!

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Re: Projected Bandstructure with Unfolding Method ( No.1 ) Date: 2016/08/17 00:17 Name: Artem Pulkin My first question here would be what do you expect from chlorine? It is highly reactive and will likely destroy the band structure. Secondly, for commensurate substrate you do not need all this band unfolding. Just plot projected band structure / density of states. I do not remember if it is there in 3.8 but you may try Quantum Espresso, for example. Third, the whole point of unfolding is projecting into the unit cell. Unfolding.ReferenceVectors should be smaller than Atoms.UnitVectors. They are the same in your input. Moreover, you declare that atoms 1-4 are all equivalent atoms in the unit cell. This does not make sense ofc: graphene unit cell has at least 2 different atoms. Bilayer graphene has four of them. Re: Projected Bandstructure with Unfolding Method ( No.2 ) Date: 2016/08/17 00:35 Name: Riemann  <riemann.derakhshan@gmail.com> Dear Artem Pulkin, Many Thanks for Your favor. After googling I've found that I can do the band structure projection with QE but I don't know how I should do it. Have You done the projected band structure with Quantum espresso? would You do favor by introduce some tutorial about bandstructure projection with QE if it's possible? Sincerely Yours Riemann Re: Projected Bandstructure with Unfolding Method ( No.3 ) Date: 2016/08/17 01:13 Name: Artem Pulkin Yes, I've done it. No, I cannot help you with that, try searching web for "projected band structure". Re: Projected Bandstructure with Unfolding Method ( No.4 ) Date: 2016/08/17 02:43 Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp> Your problem can be fixed, if you try to project all the atoms separately. Because you only want the projected band structure you need to "trick" the unfolding method into projecting each atom from the unit cell onto itself. Long story short: <Unfolding.Map 1 1 2 2 3 3 4 4 5 5 6 6 Unfolding.Map> will allow you to get your orbital resolved band structure. For more details you should have a look in the manual with its references. best, eike Re: Projected Bandstructure with Unfolding Method ( No.5 ) Date: 2016/08/17 02:48 Name: Riemann  <riemann.derakhshan@gmail.com> Dear Artem Pulkin, Thanks for your response and guidance anyway. Sincerely Yours Riemann Re: Projected Bandstructure with Unfolding Method ( No.6 ) Date: 2016/08/17 03:44 Name: Riemann  <riemann.derakhshan@gmail.com> Dear Eike F. Schwier, Many thanks for Your favor, it works for me and I obtained Orbitally decomposed bands. Sincerely Yours Riemann

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