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 <[email protected]> on behalf of Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users <[email protected]> Sent: Saturday, October 14, 2023 6:48 AM To: [email protected] <[email protected]> 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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