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The problem of using second-order perturbation method to calculate magnetic anisotropy performance
Date: 2024/03/20 18:00
Name: jack

Dear all:
    When I was using the second-order perturbation method to calculate MAE according to manual 3.9, I found that the spin angle of the result was offset from the direction I initially set, and the angles I set were all 0. However, when I checked the output file, I found that my theta angle remained unchanged, but phi changed to around 120 ‹. What should I do? Is the result of this calculation correct?Here are my. dat files and the results of my last scfF

System.CurrrentDirectory        ./    # default=./
System.Name                  Fe_Bulk_jx
level.of.stdout                  1    # default=1 (1-3)
level.of.fileout                  0    # default=1 (1-3)

HS.fileout                        on  # on|off, default=off

Species.Number  1
<Definition.of.Atomic.Species
Fe Fe6.0H-s2p2d2  Fe_PBE13H
Definition.of.Atomic.Species>

Atoms.Number  2
Atoms.SpeciesAndCoordinates.Unit  Ang
<Atoms.SpeciesAndCoordinates
1  Fe    0.000000    0.000000    0.000000  9.00  7.00
2  Fe    1.433000    1.433000    1.433000  9.00  7.00
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit  Ang
<Atoms.UnitVectors
2.866 0.000 0.000
0.000 2.866 0.000
0.000 0.000 2.866
Atoms.UnitVectors>

scf.XcType                GGA-PBE    # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization        nc        # On|Off
scf.spinorbit.coupling      on          # on|off, default=off
scf.ElectronicTemperature  300.0      # default=300 (K)
scf.energycutoff          600.0      # default=150 (Ry)
scf.maxIter                100        # default=40
scf.EigenvalueSolver      band        # Recursion|Cluster|Band
scf.Kgrid  27 27 27
scf.Mixing.Type            rmm-diisk  # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight    0.300      # default=0.30
scf.Min.Mixing.Weight      0.001      # default=0.001
scf.Max.Mixing.Weight      0.3000      # default=0.40
scf.Mixing.History        40          # default=5
scf.Mixing.StartPulay      20          # default=6
scf.criterion            1.0e-6      # default=1.0e-6 (Hartree)

MD.Type  nomd
MD.maxIter  1
MD.Opt_criterion  0.000300

scf.restart.filename                  Fe_Bulk_jx
scf.restart                          c2n
scf.Restart.Spin.Angle.Theta          0.0
scf.Restart.Spin.Angle.Phi            0.0



******************* MD= 1  SCF=30 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
KGrids1:  -0.48148  -0.44444  -0.40741  -0.37037  -0.33333  -0.29630  -0.25926  -0.22222  -0.18518  -0.14815  -0.11111  -0.07407  -0.03704  0.00000  0.03704  0.07408  0.11111  0.14815  0.18519  0.22222  0.25926  0.29630  0.33333  0.37037  0.40741  0.44445  0.48148
KGrids2:  -0.48148  -0.44445  -0.40741  -0.37037  -0.33333  -0.29630  -0.25926  -0.22222  -0.18519  -0.14815  -0.11111  -0.07408  -0.03704  -0.00000  0.03704  0.07407  0.11111  0.14815  0.18518  0.22222  0.25926  0.29630  0.33333  0.37037  0.40741  0.44444  0.48148
KGrids3:  -0.48148  -0.44444  -0.40741  -0.37037  -0.33333  -0.29629  -0.25926  -0.22222  -0.18518  -0.14815  -0.11111  -0.07407  -0.03704  0.00000  0.03704  0.07408  0.11111  0.14815  0.18519  0.22222  0.25926  0.29630  0.33334  0.37037  0.40741  0.44445  0.48148
<Band_DFT>  Eigen, time=62.540168
<Band_DFT>  DM, time=154.828903
    1  Fe  MulP 9.13 6.87 sum 16.00 diff  2.26 (  0.00 114.51)  Ml 0.06 (  0.00 117.36)  Ml+s 2.32 (  0.00 114.58)
    2  Fe  MulP 9.13 6.87 sum 16.00 diff  2.26 (  0.00 121.89)  Ml 0.06 (  0.00 120.72)  Ml+s 2.32 (  0.00 121.86)
Sum of MulP: up  =    18.26407 down          =    13.73593
              total=    32.00000 ideal(neutral)=    32.00000
<DFT>  Total Spin Moment    (muB)  4.528141495  Angles    0.000003912  118.196476851
<DFT>  Total Orbital Moment (muB)  0.110204429  Angles    0.000004353  119.018677950
<DFT>  Total Moment        (muB)  4.638345924  Angles    0.000003912  118.218154687
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele  =  -43.806320372067  dUele    =  0.000000056186
<DFT>  NormRD =    0.000011154003  Criterion =  0.000001000000
<MD= 1>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
<MD= 1>  Total Energy
  Force calculation #6
  Force calculation #7
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