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标题: 求助QE7.2版本设置+U问题 [打印本页]

作者
Author: mermaidyy 时间: 2025-7-26 13:01
标题: 求助QE7.2版本设置+U问题
我参照官网的说明Hubbard_input.pdf设置结构优化文件如下，平台报错信息：Error in routine  system_checkin (1):
   DFT+Hubbard input syntax has changed since v7.1
   请各位好心的大佬帮忙指导一下，不胜感谢！
&control
  calculation  = 'vc-relax',
  restart_mode = 'from_scratch',
  prefix    = 'dbgty',
  pseudo_dir = '../',
  outdir    = './',
  forc_conv_thr = 1.0e-4,          ! 力收敛阈值 (Ry/Bohr)
  etot_conv_thr = 1.0e-5,       ! 总能收敛阈值 (Ry)
  nstep       = 200,          ! 最大优化步数
  tstress    = .true. ,       ! 计算应力
  tprnfor    = .true. ,       ! 输出受力
  verbosity    = 'high'          ! 详细输出
/
&system
  ibrav       = 0,
  nat       = 76,
  ntyp       = 5,
  ecutwfc    = 80,
  ecutrho    = 320.0 ,
  smearing    = 'mp',
  occupations  = 'smearing',
  degauss    = 0.05,
  lda_plus_u = .true.
  starting_magnetization(1) = 0.6  ! Cu
  starting_magnetization(2) = 5.0  ! Dy
Hubbard_occ(1,1) = 5.00
Hubbard_occ(2,1) = 9.00
/
&electrons
  electron_maxstep=200,
  diagonalization = 'david',
  mixing_mode    = 'plain',
  mixing_beta    = 0.3,
  conv_thr       = 1.0d-8,
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL
  cell_dynamics = 'bfgs',
  press       = 0.0,
  cell_dofree = 'all',
  cell_factor = 2.0
/
ATOMIC_SPECIES
Cu 63.55  Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
Dy  162.5  Dy.pbe-spdn-kjpaw_psl.1.0.0.UPF
Ba 137.3  Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
O 16.00  O.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS bohr
10.1000 0.0000 0.0000    ! a1 = (a, 0, 0)
0.0000 10.1000 0.0000    ! a2 = (0, a, 0)
0.0000 0.0000 71.120    ! a3 = (0, 0, c)
ATOMIC_POSITIONS crystal
Ba 0 0 0.36548
Ba 0.5 0.5 0.36548
Ca 0 0 0.45656
Ca 0.5 0.5 0.45656
Cu 0 0 0.0849
Cu 0.5 0.5 0.0849
Dy 0 0 0.21112
Dy 0.5 0.5 0.21112
O 0 0 0.15602
O 0.5 0.5 0.15602
O 0 0 0.28899
O 0.5 0.5 0.28899
Ba 0.5 0 0.86548
Ba 0 0.5 0.86548
Cu 0.5 0 0.5849
Cu 0 0.5 0.5849
Dy 0.5 0 0.71112
Dy 0 0.5 0.71112
O 0.5 0 0.65602
O 0 0.5 0.65602
O 0.5 0 0.78899
O 0 0.5 0.78899
Ba 0 0 0.63452
Ba 0.5 0.5 0.63452
Cu 0 0 0.9151
Cu 0.5 0.5 0.9151
Dy 0 0 0.78888
Dy 0.5 0.5 0.78888
O 0 0 0.84398
O 0.5 0.5 0.84398
O 0 0 0.71101
O 0.5 0.5 0.71101
Ba 0.5 0 0.13452
Ba 0 0.5 0.13452
Cu 0.5 0 0.4151
Cu 0 0.5 0.4151
Dy 0.5 0 0.28888
Dy 0 0.5 0.28888
O 0.5 0 0.34398
O 0 0.5 0.34398
O 0.5 0 0.21101
O 0 0.5 0.21101
Cu 0 0 0
Cu 0.5 0.5 0
Cu 0.5 0 0.5
Cu 0 0.5 0.5
O 0.75 0.25 0.08611
O 0.25 0.75 0.08611
O 0.25 0.25 0.58611
O 0.75 0.75 0.58611
O 0.25 0.25 0.08611
O 0.75 0.75 0.08611
O 0.75 0.25 0.58611
O 0.25 0.75 0.58611
O 0.75 0.25 0.91389
O 0.25 0.75 0.91389
O 0.25 0.25 0.41389
O 0.75 0.75 0.41389
O 0.25 0.25 0.91389
O 0.75 0.75 0.91389
O 0.75 0.25 0.41389
O 0.25 0.75 0.41389
O 0.75 0.25 0
O 0.25 0.75 0
O 0.25 0.25 0.5
O 0.75 0.75 0.5
O 0.25 0.25 0
O 0.75 0.75 0
O 0.75 0.25 0.5
O 0.25 0.75 0.5
K_POINTS AUTOMATIC
  15 15 30 0 0 0
HUBBARD (ortho-atomic)
U Cu-3d 8.0
U Dy-4f 6.5

作者
Author: 杨凤磊 时间: 2025-7-31 08:48
把 lda_plus_u = .true.去掉，应该就不报错了，能算了。但是，你的Hubbard_occ(1,1) = 5.00 Hubbard_occ(2,1) = 9.00为什么设置5和9，Hubbard_occ(1,1) 是什么意义？

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