[QE-users] REGARDING ERROR IN HSE CALCULATION

[Hsin-Yu Ko]

Dear Priyanka,

The error message means that you have an input variable name that is not recognized (i.e., "x_gamma_interpolation"). I think you probably meant "x_gamma_extrapolation" (https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm474). Hope that helps.

Best,
Hsin-Yu

--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University

________________________________
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>
Sent: Saturday, October 14, 2023 6:48 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] REGARDING ERROR IN HSE CALCULATION

Dear Quantum espresso users
I am getting this error in hse calculations
"ask #         1
     from  read_namelists : error #         1
      bad line in namelist &system: "    x_gamma_interpolation = .true." (error could be in the previous line)"
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
    nspin = 2
    nbnd = 140
    input_dft = 'hse'
    nqx1 = 1, nqx2 = 1, nqx3 = 1
    x_gamma_interpolation = .true.
    exxdiv_treatment = 'gygi-baldereschi'
    nosym = .true., noinv = .true
  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
  diagonalization = 'cg'
/

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

ATOMIC_POSITIONS {angstrom}
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
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
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
EOF
Regards
Priyanka
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