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标题: 求助，请问soc+U+磁性有什么冲突吗，计算mgfep的能带加了soc偏差特别大。 [打印本页]

作者
Author: 汤川学 时间: 2024-3-22 14:57
标题: 求助，请问soc+U+磁性有什么冲突吗，计算mgfep的能带加了soc偏差特别大。
请教一下各位老师，现在在复现一篇文献，计算的是mgfep，一开始没加soc算能带还能拟合的上
&SYSTEM
  ibrav= 0,
  nat= 6,
  ntyp= 3,
  occupations = 'smearing', smearing = 'mv', degauss = 0.028,
  ecutwfc = 120, ecutrho = 500,
  nspin = 2, starting_magnetization(1) = 1.0,
  lda_plus_u = .true.
  lda_plus_u_kind = 0
  U_projection_type = 'atomic'
  Hubbard_U(1) = 4.0
/
&ELECTRONS
  conv_thr = 1.0d-9
  mixing_beta = 0.4
/
&IONS
/
&CELL
  press_conv_thr=0.1
  cell_dofree = 'ibrav+2Dxy'
/
ATOMIC_SPECIES
  Fe 55.845 Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF
  P 30.97376 P.pbesol-n-kjpaw_psl.1.0.0.UPF
  Mg 24.305 Mg.pbesol-spnl-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
3.680227883 0.000000000 0.000000000
0.000000000 3.680227883 0.000000000
0.000000000 0.000000000  24.000000000
ATOMIC_POSITIONS (crystal)
Mg          0.5000000000       0.0000000000       0.4088839393
P          0.0000000000       0.5000000000       0.4270477581
Fe          0.0000000000       0.0000000000       0.5000000000
Fe          0.5000000000       0.5000000000       0.5000000000
P          0.5000000000       0.0000000000       0.5729522419
Mg          0.0000000000       0.5000000000       0.5911160607
K_POINTS {automatic}
  12 12 2 0 0 0

这是没加soc的参数，加了soc之后不知道为啥能带偏差特别大，我个人感觉可能是+U+soc+磁性的原因，一开始没加soc的时候就不太好收敛
&SYSTEM
  ibrav= 0,
  nat= 6,
  ntyp= 3,
  occupations = 'smearing', smearing = 'mv', degauss = 0.028,
  ecutwfc = 150, ecutrho = 900,
  starting_magnetization(1) = 1.0,
  noncolin=.true., lspinorb=.true.
  lda_plus_u = .true.
  lda_plus_u_kind = 1
  U_projection_type = 'atomic'
  Hubbard_U(1) = 4
/
&ELECTRONS
  conv_thr = 1.0d-7
  mixing_beta = 0.1d0
  electron_maxstep = 300
/
&IONS
/
&CELL
  press_conv_thr=0.1
  cell_dofree = 'ibrav+2Dxy'
/
ATOMIC_SPECIES
  Fe 55.845 Fe.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF
  P 30.97376 P.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
  Mg 24.305 Mg.rel-pbesol-spnl-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
3.680227883 0.000000000 0.000000000
0.000000000 3.680227883 0.000000000
0.000000000 0.000000000  24.000000000
ATOMIC_POSITIONS (crystal)
Mg          0.5000000000       0.0000000000       0.4088839393
P          0.0000000000       0.5000000000       0.4270477581
Fe          0.0000000000       0.0000000000       0.5000000000
Fe          0.5000000000       0.5000000000       0.5000000000
P          0.5000000000       0.0000000000       0.5729522419
Mg          0.0000000000       0.5000000000       0.5911160607
K_POINTS {automatic}
  12 12 2 0 0 0

这是加soc之后的自洽文件，想请各位老师看看有什么问题吗？

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