[QE-users] Is wfcdir still functional?

Daniel Marchand daniel.marchand at gmail.com
Tue Oct 6 23:08:47 CEST 2020


I am trying to make use of the wfcdir setting, but it seems that it does
nothing. For example, the code below works fine but wavefunction files are
saved to the outdir and not the wfcdir. I saw a post from 2011 that wfcdir
was working back then, but does anyone know if it's been deprecated?

Best,

Daniel Marchand (PhD student EPFL)


&CONTROL
  calculation = 'scf'
  disk_io = 'low'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir =  MY_OUT_DIR
  wfcdir = MY_WFC_DIR
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  verbosity = 'high'
/
&SYSTEM
  ecutrho = 360
  ecutwfc = 30
  hubbard_u(2) =   4.4062500000d+00
  ibrav = 0
  lda_plus_u = .false.
  lspinorb = .true.
  nat = 2
  nbnd = 21
  noncolin = .true.
  ntyp = 2
  occupations = 'tetrahedra_opt'
/
&ELECTRONS
  conv_thr =   1.0000000000d-08
/
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