[QE-users] REGARDING ERROR IN HSE CALCULATION

[Lorenzo Paulatto]

Extrapolation is not interpolation.

kind regards

On 14/10/2023 12:48, Priyanka A J, Res. Associate, Dept. of Physics, IIT 
(BHU) via users wrote:
> 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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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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