<div dir="ltr"><div>Dear Quantum espresso users</div><div>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.</div><div>My input file is:<br></div><div><br></div><div>&CONTROL<br> calculation = 'scf'<br> etot_conv_thr =  8.0000000000d-05<br> forc_conv_thr =  1.0000000000d-04<br> outdir = './out/'<br> prefix = 'aiida'<br> pseudo_dir = './pseudo/'<br> tprnfor = .true.<br> tstress = .true.<br> verbosity = 'high'<br>/<br>&SYSTEM<br> degauss =  1.4699723600d-02<br> ecutrho =  7.2000000000d+02<br> ecutwfc =  9.0000000000d+01<br>  ibrav    = 0<br>  nat     = 40<br>  ntyp     = 3<br>  occupations = 'smearing'<br>  smearing = 'mv'<br> starting_magnetization(1) =  1.0000000000d-01<br> starting_magnetization(2) =  1.0000000000d-01<br> starting_magnetization(3) =  1.0000000000d-01<br>/<br><br>&ELECTRONS<br> conv_thr =  1.0000000000d-05<br> mixing_beta =  4.0000000000d-01<br> startingpot    = "atomic"<br> startingwfc    = "atomic+random"<br>/<br><br>K_POINTS automatic<br>3 3 3 0 0 0<br>ATOMIC_SPECIES<br>Cs   132.90545  cs_pbesol_v1.uspp.F.UPF<br>Sn   118.71000  sn_pbesol_v1.4.uspp.F.UPF<br>I   126.90447  I.pbesol-n-kjpaw_psl.0.2.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>Cs    0.000000  0.000000  0.000000<br>Cs    6.142741  0.000000  6.142741<br>Cs    0.000000  6.142741  6.142741<br>Cs    6.142741  6.142741  0.000000<br>Sn    6.142741  6.142741  6.142741<br>Sn    0.000000  6.142741  0.000000<br>Sn    6.142741  0.000000  0.000000<br>Sn    0.000000  0.000000  6.142741<br>I    11.598723  5.698252  2.949007<br>I    0.686758  6.587229  9.336474<br>I    6.829499  6.587229  9.091747<br>I    5.455982  5.698252  3.193734<br>I    0.686758  11.840992  3.193734<br>I    11.598723  0.444489  9.091747<br>I    5.455982  0.444489  9.336474<br>I    6.829499  11.840992  2.949007<br>I    2.949007  11.598723  5.698252<br>I    9.336474  0.686758  6.587229<br>I    9.091747  6.829499  6.587229<br>I    3.193734  5.455982  5.698252<br>I    3.193734  0.686758  11.840992<br>I    9.091747  11.598723  0.444489<br>I    9.336474  5.455982  0.444489<br>I    2.949007  6.829499  11.840992<br>I    5.698252  2.949007  11.598723<br>I    6.587229  9.336474  0.686758<br>I    6.587229  9.091747  6.829499<br>I    5.698252  3.193734  5.455982<br>I    11.840992  3.193734  0.686758<br>I    0.444489  9.091747  11.598723<br>I    0.444489  9.336474  5.455982<br>I    11.840992  2.949007  6.829499<br>I    2.984021  2.984021  2.984021<br>I    9.301461  9.301461  9.301461<br>I    3.158720  9.301461  9.126761<br>I    9.126761  2.984021  3.158720<br>I    9.301461  9.126761  3.158720<br>I    2.984021  3.158720  9.126761<br>I    9.126761  3.158720  9.301461<br>I    3.158720  9.126761  2.984021<br><br>CELL_PARAMETERS angstrom<br>   12.285500000    0.0000000000    0.0000000000<br>   0.0000000000    12.285500000    0.0000000000<br>   0.000000000     0.0000000000    12.285500000<br>HUBBARD {ortho-atomic}<br>U Sn-5p 0.98</div><div>Regards</div><div>Priyanka<br></div>
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