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-boun...@lists.quantum-espresso.org> on behalf of Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users <users@lists.quantum-espresso.org> Date: Friday, 22 September 2023 at 09:30 To: users@lists.quantum-espresso.org <users@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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