[QE-users] vc-relax-Atomic wfc used for LDA+U Projector are NOT orthogonalized

[李孝红]

I encountered a problem while performing the "vc-relax" calculations:




“Atomic wfc used for LDA+U Projector are NOT orthogonalized”




When the pressure is less than or equal to 10 GPa, this error does not occur. However, when the pressure is increased to 15 or 20 GPa, an error is reported.

I tried using parameter of "U_projection_type = 'ortho-atomic'", but it still couldn't solve the problem.




How should I solve this problem?




Here is my .in file.




&CONTROL
  calculation  = "vc-relax"
  prefix = 'B1'
  outdir = './scratch/'
  pseudo_dir = '/public3/home/m6s000443/FeO-vc-relax/pseudo'
  tstress = .true.
  tprnfor = .true.
/
&SYSTEM
  ibrav     = 0,
  nat       = 4,
  ntyp      = 3,
  ecutwfc   = 80,
  ecutrho   = 700.0,
  nspin     = 2,
  nbnd      = 80,
  starting_magnetization(1)=4.0,
  starting_magnetization(2)=-4.0,
  occupations='smearing', 
  smearing='mv', 
  degauss=0.02
  tot_magnetization = 0.0
  lda_plus_u = .true.,
  lda_plus_u_kind = 0,
  Hubbard_U(1) = 3.3734
  Hubbard_U(2) = 3.3734
  starting_ns_eigenvalue(3,2,1) = 1
  starting_ns_eigenvalue(3,1,2) = 1
  !U_projection_type = 'ortho-atomic'
/
&ELECTRONS
   conv_thr =  1.d-10
   mixing_beta = 0.3
   electron_maxstep = 200
   mixing_fixed_ns = 200
/
&IONS
   ion_dynamics = 'bfgs'
/
&CELL
  cell_dynamics = 'bfgs'
  press = 200
  press_conv_thr = 0.5
/
ATOMIC_SPECIES
Fe1 55.845 026-Fe-lda-sp-bm3.vdb
Fe2 55.845 026-Fe-lda-sp-bm3.vdb
O  15.999  008-O-ca--bm3.vdb
 CELL_PARAMETERS (angstrom)
  0.0000000000000000    2.1312141418500001    2.1312141418500001
  4.2624282837000003    0.0000000000000000    4.2624282837000003
  2.1312141418500001    2.1312141418500001    0.0000000000000000


ATOMIC_POSITIONS (crystal)
Fe1   0.0000000000000000    0.0000000000000000    0.0000000000000000 
Fe2   0.0000000000000000    0.5000000000000000    0.0000000000000000     
O     0.5000000000000000    0.2500000000000000    0.5000000000000000      
O     0.5000000000000000    0.7500000000000000    0.5000000000000000   
  K_POINTS { automatic }
   12  12  12  0  0  0

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