[QE-users] Error encountered during Hubbard_U optimization

[TERSOO ATSUE]

Dear users,

while optimizing Hubbard_U, i encountered this error

Error in routine  read_namelists (1):  bad line in namelist &control: "/"
(error could be in the previous line) ....
from hp code.
The scf calculation went on fine with no error. But the hp calculation
showed this error. I searched the archive for a similar error for hp code
but found none.
I will be grateful if someone can help me out of this.
My input files are

scf
&CONTROL
  calculation = 'scf'
  restart_mode = 'from_scratch'
  outdir = './cabout/'
  prefix = 'CaB'
  pseudo_dir = '/home/tatsue/work_station/pseudo/'
  verbosity = 'high'
/
&SYSTEM
  ecutwfc =   50
  ecutrho = 600
  ibrav = 0
  nat = 20
  nosym = .false.
  ntyp = 4
  nspin = 2
  starting_magnetization(1) =   0.5
  starting_magnetization(2) =  -0.5
  degauss =   1.4699723600d-02
  occupations = 'smearing'
  smearing = 'mv'
/
&ELECTRONS
  conv_thr =   4.0000000000d-09
  mixing_beta =   4.0000000000d-01
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL
  cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Au1    196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF
Au2    196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF
Br     79.904 Br.pbe-n-rrkjus_psl.1.0.0.UPF
Cs     132.9054519 Cs.pbe-spn-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
   7.942614625   0.000000000   0.000000000
   0.000000000   7.942614625   0.000000000
   0.000000000   0.000000000  11.783998251

ATOMIC_POSITIONS (crystal)
Au1           0.0000000000        0.0000000000        0.0000000000
Au1           0.5000000000        0.5000000000        0.0000000000
Au2           0.5000000000        0.5000000000        0.5000000000
Au2           0.0000000000        0.0000000000        0.5000000000
Cs            0.5000000000        0.0000000000        0.2500000076
Cs            0.0000000000        0.5000000000        0.2500000076
Cs            0.0000000000        0.5000000000        0.7499999924
Cs            0.5000000000        0.0000000000        0.7499999924
Br            0.0000000000        0.0000000000        0.2922779589
Br            0.7770764597        0.2229235403        0.0000000000
Br            0.5000000000        0.5000000000        0.2077220147
Br            0.7229234374        0.7229234374        0.5000000000
Br            0.2229235403        0.7770764597        0.0000000000
Br            0.7770764597        0.7770764597       -0.0000000000
Br            0.5000000000        0.5000000000        0.7922779853
Br            0.2770765626        0.7229234374        0.5000000000
Br            0.0000000000        0.0000000000        0.7077220411
Br            0.2229235403        0.2229235403       -0.0000000000
Br            0.7229234374        0.2770765626        0.5000000000
Br            0.2770765626        0.2770765626        0.5000000000
K_POINTS automatic
2 2 1 0 0 0
HUBBARD {ortho-atomic}
U Au1-5d 0.0001
U Au2-5d 0.0001
And hp.x
&INPUTHP
 prefix = 'CaB'
 outdir = './cabout/'
 nq1 = 2, nq2 = 2, nq3 = 1,
 conv_thr_chi = 1.0d-6
/

Thanks in anticipation.

Tersoo Atsue
Ph.D candidate, Department of Physics, University of Ibadan.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230607/e8f9f0f1/attachment.html>