Top Page > Browsing

GaAs DOS Date: 2012/09/04 00:40 Name: Dariusz Chrobak   <dariusz.chrobak@gmail.com> Dear Prof. Ozaki, I am wondering what is the reason of band "spliting" obtained for GaAs in cubic cell reprezentation whereas in case primitive cell calculated bands looks as usual. Below the input files. ******** primitive cell ****************** DATA.PATH /home/nhl/opt/openmx3.6/DFT_DATA11 System.Name zb level.of.stdout 1 level.of.fileout 3 Species.Number 2 <Definition.of.Atomic.Species Ga Ga7.0-s1p1d1 Ga_CA11 As As7.0-s1p1d1 As_CA11 Definition.of.Atomic.Species> Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit FRAC <Atoms.SpeciesAndCoordinates 1 Ga 0.00 0.00 0.00 6.5 6.5 2 As 0.25 0.25 0.25 7.5 7.5 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit AU <Atoms.UnitVectors 5.3414 0.0 5.3414 0.0 5.3414 5.3414 5.3414 5.3414 0.0 Atoms.UnitVectors> scf.restart off scf.Ngrid 20 20 200 scf.XcType LDA scf.ElectronicTemperature 300.0 scf.energycutoff 160.0 scf.maxIter 100 scf.EigenvalueSolver band scf.lapack.dste dstevx scf.Kgrid 12 12 12 scf.Mixing.Type rmm-diisk scf.Init.Mixing.Weight 0.010 scf.Min.Mixing.Weight 0.001 scf.Max.Mixing.Weight 0.200 scf.Mixing.History 15 scf.Mixing.StartPulay 5 scf.criterion 1.0e-8 orderN.HoppingRanges 6.0 orderN.NumHoppings 1 Dos.fileout on Dos.Erange -10.0 5.0 Dos.Kgrid 51 51 51 Band.dispersion on <Band.KPath.UnitCell 10.683 0.00 0.00 0.00 10.683 0.00 0.00 0.00 10.683 Band.KPath.UnitCell> Band.Nkpath 5 <Band.kpath 50 0.0 0.0 0.0 1.0 0.0 0.0 g X 50 1.0 0.0 0.0 1.0 0.5 0.0 X W 50 1.0 0.5 0.0 0.5 0.5 0.5 W L 50 0.5 0.5 0.5 0.0 0.0 0.0 L g 50 0.0 0.0 0.0 1.0 0.0 0.0 g X Band.kpath> ******************************************* ************* cubic cell ****************** DATA.PATH /home/nhl/opt/openmx3.6/DFT_DATA11 System.Name zb level.of.stdout 1 level.of.fileout 3 Species.Number 2 <Definition.of.Atomic.Species Ga Ga7.0-s1p1d1 Ga_CA11 As As7.0-s1p1d1 As_CA11 Definition.of.Atomic.Species> Atoms.Number 8 Atoms.SpeciesAndCoordinates.Unit FRAC <Atoms.SpeciesAndCoordinates 1 Ga 0.00 0.00 0.00 6.5 6.5 2 Ga 0.50 0.50 0.00 6.5 6.5 3 Ga 0.50 0.00 0.50 6.5 6.5 4 Ga 0.00 0.50 0.50 6.5 6.5 5 As 0.25 0.25 0.25 7.5 7.5 6 As 0.75 0.75 0.25 7.5 7.5 7 As 0.75 0.25 0.75 7.5 7.5 8 As 0.25 0.75 0.75 7.5 7.5 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit AU <Atoms.UnitVectors 10.683 0.00 0.00 0.00 10.683 0.00 0.00 0.00 10.683 Atoms.UnitVectors> scf.restart off scf.Ngrid 20 20 200 scf.XcType LDA scf.ElectronicTemperature 300.0 scf.energycutoff 160.0 scf.maxIter 100 scf.EigenvalueSolver band scf.lapack.dste dstevx scf.Kgrid 12 12 12 scf.Mixing.Type rmm-diisk scf.Init.Mixing.Weight 0.010 scf.Min.Mixing.Weight 0.001 scf.Max.Mixing.Weight 0.200 scf.Mixing.History 15 scf.Mixing.StartPulay 5 scf.criterion 1.0e-8 orderN.HoppingRanges 6.0 orderN.NumHoppings 1 Dos.fileout on Dos.Erange -10.0 5.0 Dos.Kgrid 12 12 12 Band.dispersion on <Band.KPath.UnitCell 10.683 0.00 0.00 0.00 10.683 0.00 0.00 0.00 10.683 Band.KPath.UnitCell> Band.Nkpath 5 <Band.kpath 50 0.0 0.0 0.0 1.0 0.0 0.0 g X 50 1.0 0.0 0.0 1.0 0.5 0.0 X W 50 1.0 0.5 0.0 0.5 0.5 0.5 W L 50 0.5 0.5 0.5 0.0 0.0 0.0 L g 50 0.0 0.0 0.0 1.0 0.0 0.0 g X Band.kpath> ********************************************** Thank you in advance for any answer. Best regards, DCH

Page: [1]

Re: GaAs DOS ( No.1 ) Date: 2012/09/06 15:18 Name: T.Ozaki Hi, It is found that there are two mistakes in your input files, which cause your problem. Why do you specify scf.Ngrid 20 20 200 in both the files? Also, note that 5.3414 is not 10.683/2. Regards, TO Re: GaAs DOS ( No.2 ) Date: 2012/09/06 18:31 Name: Dariusz Chrobak Hi, Thank you for answer. The keyword scf.Ngrid apeared from my old input file which was use for calculations of the average Kohn-Sham potential. I put 200 in z direction in order to obtain better shape of periodic function. I removed these lines and finaly got the following band structures: https://plus.google.com/u/0/photos/115293090696649673167/albums/5784990504494228049 Best regards, Darek Re: GaAs DOS ( No.3 ) Date: 2012/09/07 21:03 Name: Dariusz Chrobak Hi, It seems that for 8 atoms in the unit cell a new bands appeared? I am wondering why? BR, Darek Re: GaAs DOS ( No.4 ) Date: 2012/09/10 23:57 Name: T.Ozaki Hi, To me, it looks just band back folding. DOS is also consistent with each other. Regards, TO

Page: [1]