[QE-users] Regarding error in hp.x calculation

[Stefano Baroni]

I know nothing about the inner workings of hp.x, but if I were you I would follow the (very clear) advice given by the error message. SB

___
Stefano Baroni, Trieste -- http://stefano.baroni.me


From: users <users-bounces at lists.quantum-espresso.org> on behalf of Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users <users at lists.quantum-espresso.org>
Date: Friday, 22 September 2023 at 09:30
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Regarding error in hp.x calculation
Dear Quantum espresso users
I was trying to run the hp.x command and got the error  "WARNING! All Hubbard atoms must be listed first in the ATOMIC_POSITIONS card of PWscf" and program terminated.
My input file is:

&CONTROL
  calculation = 'scf'
  etot_conv_thr =   8.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   7.2000000000d+02
  ecutwfc =   9.0000000000d+01
    ibrav       = 0
    nat         = 40
    ntyp        = 3
    occupations = 'smearing'
    smearing = 'mv'
  starting_magnetization(1) =   1.0000000000d-01
  starting_magnetization(2) =   1.0000000000d-01
  starting_magnetization(3) =   1.0000000000d-01
/

&ELECTRONS
  conv_thr =   1.0000000000d-05
  mixing_beta =   4.0000000000d-01
  startingpot      = "atomic"
  startingwfc      = "atomic+random"
/

K_POINTS automatic
3 3 3 0 0 0
ATOMIC_SPECIES
Cs    132.90545  cs_pbesol_v1.uspp.F.UPF
Sn    118.71000  sn_pbesol_v1.4.uspp.F.UPF
I     126.90447  I.pbesol-n-kjpaw_psl.0.2.UPF

ATOMIC_POSITIONS {angstrom}
Cs      0.000000   0.000000   0.000000
Cs      6.142741   0.000000   6.142741
Cs      0.000000   6.142741   6.142741
Cs      6.142741   6.142741   0.000000
Sn      6.142741   6.142741   6.142741
Sn      0.000000   6.142741   0.000000
Sn      6.142741   0.000000   0.000000
Sn      0.000000   0.000000   6.142741
I      11.598723   5.698252   2.949007
I       0.686758   6.587229   9.336474
I       6.829499   6.587229   9.091747
I       5.455982   5.698252   3.193734
I       0.686758  11.840992   3.193734
I      11.598723   0.444489   9.091747
I       5.455982   0.444489   9.336474
I       6.829499  11.840992   2.949007
I       2.949007  11.598723   5.698252
I       9.336474   0.686758   6.587229
I       9.091747   6.829499   6.587229
I       3.193734   5.455982   5.698252
I       3.193734   0.686758  11.840992
I       9.091747  11.598723   0.444489
I       9.336474   5.455982   0.444489
I       2.949007   6.829499  11.840992
I       5.698252   2.949007  11.598723
I       6.587229   9.336474   0.686758
I       6.587229   9.091747   6.829499
I       5.698252   3.193734   5.455982
I      11.840992   3.193734   0.686758
I       0.444489   9.091747  11.598723
I       0.444489   9.336474   5.455982
I      11.840992   2.949007   6.829499
I       2.984021   2.984021   2.984021
I       9.301461   9.301461   9.301461
I       3.158720   9.301461   9.126761
I       9.126761   2.984021   3.158720
I       9.301461   9.126761   3.158720
I       2.984021   3.158720   9.126761
I       9.126761   3.158720   9.301461
I       3.158720   9.126761   2.984021

CELL_PARAMETERS angstrom
      12.285500000       0.0000000000       0.0000000000
      0.0000000000       12.285500000       0.0000000000
      0.000000000        0.0000000000       12.285500000
HUBBARD {ortho-atomic}
U Sn-5p 0.98
Regards
Priyanka
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