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magnetic field calculation Date: 2015/11/23 17:09 Name: hui fu Hello everyone, I want to calculate the magnetic field in MoS2. But it seen that the calculation does not work? Because I find the file.out and draw the bandstructure which as the same as before I do not applied the zeeman term. Can anyone can help me to check the following parameters? Thank you very much. # # non-collinear SCF calculation of a bulk GaN by the LSDA-CA # and the band method # # # File Name # scf.restart off System.CurrrentDirectory ./ # default=./ System.Name ./ #level.of.stdout 1 # default=1 (1-3) #level.of.fileout 1 # default=1 (0-2) DATA.PATH ./ # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species Mo W7.0-s2p2d2 W_PBE13 S S7.0-s2p2d2 S_PBE13 Definition.of.Atomic.Species> # # Atoms4 # Atoms.Number 10 Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU <Atoms.SpeciesAndCoordinates 1 Mo 0.99999999074476 0.60471842833916 0.49971714309133 6 6 0 0 0 0 0 off 2 Mo 0.49999994607618 0.39528166579358 0.99971708656853 6 6 0 0 0 0 0 off 3 Mo 0.99999991684419 0.04568483938412 0.01538151944356 6 6 0 0 0 0 0 off 4 Mo 0.49999999809568 0.95431506185808 0.51538160898938 6 6 0 0 0 0 0 off 5 S 0.99999998182491 0.85743609333386 0.66153639763909 8 8 0 0 0 0 0 off 6 S 0.49999995904329 0.14256399805933 0.16153618332945 8 8 0 0 0 0 0 off 7 S 0.99999997403798 0.64675602953211 0.11251169418344 8 8 0 0 0 0 0 off 8 S 0.50000000487730 0.35324399931859 0.61251174717351 8 8 0 0 0 0 0 off 9 S 0.99999995060440 0.30065007641725 0.85361032166660 8 8 0 0 0 0 0 off 10 S 0.49999995895525 0.69934976182864 0.35361030339249 8 8 0 0 0 0 0 off 11 S 0.99999999331011 0.20567820799882 0.40234191328064 8 8 0 0 0 0 0 off 12 S 0.49999993837625 0.79432167390606 0.90234180015625 8 8 0 0 0 0 0 off Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 3.4769999981000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.2490000725000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.0179996490000001 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 # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 400.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 8 6 4 # means n1 x n2 x n3 scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.20 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.0100 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) scf.NC.Zeeman.Spin on # on|off, default=off scf.NC.Mag.Field.Spin 100.0 # default=0.0(Tesla) scf.Constraint.NC.Spin off # on|off, default=off scf.NC.Zeeman.Orbital on # on|off, default=off scf.NC.Mag.Field.Orbital 100 # default=0.0(Tesla) MD.Type Nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.maxIter 50 # default=1 MD.TimeStep 0.1 # default=0.5 (fs) MD.Opt.criterion 4.0e-4 # default=1.0e-4 (Hartree/bohr) MD.Opt.DIIS.History 15 # default=4 MD.Opt.StartDIIS 20 #default=5 # # Band dispersion # Band.dispersion on # on|off, default=off #<Band.KPath.UnitCell #3.4769999981000002 0.0000000000000000 0.000000000000000 #0.0000000000000000 6.2490000725000003 0.0000000000000000 #0.0000000000000000 0.0000000000000000 14.0179996490000001 #Band.KPath.UnitCell> # if <Band.KPath.UnitCell does not exist, # the reciprical lattice vector is employed. Band.Nkpath 9 <Band.kpath 100 0.0 0.0 0.0 0.0 0.5 0.0 G Y 100 0.0 0.5 0.0 0.5 0.5 0.0 Y S 100 0.5 0.5 0.0 0.5 0.0 0.0 S X 100 0.5 0.0 0.0 0.0 0.0 0.0 X G 100 0.0 0.0 0.0 0.0 0.0 0.5 G Z 100 0.0 0.0 0.5 0.0 0.5 0.5 Z T 100 0.0 0.5 0.5 0.5 0.5 0.5 T R 100 0.5 0.5 0.5 0.5 0.0 0.5 R U 100 0.5 0.0 0.5 0.0 0.0 0.5 U Z Band.kpath>

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Re: magnetic field calculation ( No.1 ) Date: 2015/11/24 20:52 Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp> Hi, two points on your calculation, which may or may not be a solution to your problem. First: you use Tungsten basiset. Mo W7.0-s2p2d2 W_PBE13. The name you give it is Mo, but internally it is W. Second: If you do not change the initial spin charges, the SO term alone may not be sufficient to lead to a polarization in S_z. 1 Mo 0.99999999074476 0.60471842833916 0.49971714309133 6 6 0 0 0 0 0 off change to 1 Mo 0.99999999074476 0.60471842833916 0.49971714309133 5 7 0 0 0 0 0 off hope this helps, best, Eike Re: magnetic field calculation ( No.2 ) Date: 2015/11/24 20:58 Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp> Also: Your unit cell seems to be a bit strange. If you calculate 2H-MoS2 it should be hexagonal with two layers not four layers, which seems to be a 1x1x2 supercell. Furthermore: Your Atoms.Number 10 should lead to an error in the beginning of the calculation as you define 12 atoms in <Atoms.SpeciesAndCoordinates here an example from the 2H-NbS2 structure (the fractional coordinates are different between 2H-MoS2 and 2H-NbS2) Atoms.Number 6 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 Nb 0.00000000 0.00000000 0.25000000 6.5 6.5 2 Nb 0.00000000 0.00000000 -0.25000000 6.5 6.5 3 S 0.33333300 0.33333400 0.10790000 3 3 4 S -0.33333300 -0.33333400 -0.10790000 3 3 5 S -0.33333300 -0.33333400 -0.39210000 3 3 6 S 0.33333300 0.33333400 0.39210000 3 3 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit AU # Ang|AU <Atoms.UnitVectors 3.229548570 5.593739601 0.000000000 -3.229548570 5.593739601 0.000000000 0.000000000 0.000000000 22.41219780 Atoms.UnitVectors>

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