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标题: QEscf计算报错求助Noncollinear case is not supported [打印本页]

作者
Author: 陈泽庚 时间: 2025-3-13 15:12
标题: QEscf计算报错求助Noncollinear case is not supported
QE  Error in routine forceh (1): Noncollinear case is not supported
这个报错请问怎么解决啊，算scf开了自旋轨道耦合，用的完全相对论赝势，也设置了noncolin = .true., lspinorb = .true., scf循环收敛完之后才出现的这个报错

输出文件中出现的这句不知道有没有关系
   Threshold (ethr) on eigenvalues was too large:
   Diagonalizing with lowered threshold

或者是跟开了重新计算有关系吗：restart_mode='restart', max_seconds=2500,

完整输入文件如下：
&CONTROL
  calculation='scf', pseudo_dir='/home/super/qe/PPs/PSlibrary', outdir='./tmp',
! verbosity='high',
  tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-4, nstep=500,
  restart_mode='restart', max_seconds=2500,
  prefix='MBT'
/
&SYSTEM
  ibrav= 8, nat= 42, ntyp= 3, celldm(1)=8.154168, celldm(2)=1.732028, celldm(3)=9.453534,
  occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,
  ecutwfc = 60, ecutrho = 600,
  noncolin = .true., lspinorb = .true.,
  vdw_corr = 'dft-d3'
/
&ELECTRONS
  electron_maxstep = 500
  conv_thr = 1.0d-15
  mixing_beta = 0.7d0
  mixing_ndim = 12
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL
  cell_dynamics = 'bfgs'
  press_conv_thr = 0.05
  cell_dofree = 'ibrav'
/
ATOMIC_SPECIES
  Mn 54.93805 Mn.rel-pbe-spn-rrkjus_psl.0.3.1.UPF
  Bi 208.98038 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
  Te 127.6 Te.rel-pbe-n-rrkjus_psl.0.3.1.UPF
ATOMIC_POSITIONS (crystal)
……
K_POINTS {automatic}
  6 3 1 0 0 0
HUBBARD (ortho-atomic)
U Mn-3d 4.0

作者
Author: 陈泽庚 时间: 2025-3-13 16:45
用的qe 7.1

作者
Author: sobereva 时间: 2025-3-14 04:15
有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必读贴里明确说了。

大抵是noncolin = .true.设置不兼容当前任务

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