<div dir="ltr">Dear members of Quantum espresso.<div><br></div><div>I am calculating the U and V parameters of hydrogenated graphene using <code>hp.x</code>. As far as I know, each iteration with <code>hp.x</code> requires a prior <code>vc-relax</code> calculation, followed by an <code>scf</code> calculation -which have the best lattice parameters- with previously defined or postulated U and V values.<br></div><div><br></div><div>My input is:</div><div><br></div><div> &control<br>    calculation='vc-relax',<br>    restart_mode='from_scratch',<br>    prefix='graphane',<br>    pseudo_dir = '../PP',<br>    outdir='./tmp',<br>    forc_conv_thr = 1.d-4<br>    etot_conv_thr = 1.d-6<br>    verbosity='high'<br>    max_seconds=8200000,<br> /<br>  &system<br>  ibrav = 4,<br>  celldm(1) = 4.80066960,<br>  celldm(3) = 5.20009166,<br>  nat = 4,<br>  ntyp = 2,<br>  ecutwfc = 80.d0,<br>  ecutrho = 480.d0,<br>  occupations = 'fixed'<br>  nbnd = 8,<br>  nspin=1,<br> /<br> &electrons<br>  mixing_beta = 0.25d0<br>  conv_thr = 1.d-8<br>!  startingpot = 'file'<br>!  startingwfc = 'file'<br> /<br>&ions<br> upscale = 100.d0,<br> trust_radius_max = 5.d-1,<br> trust_radius_min = 1.d-4,<br>/<br>&cell<br>  cell_dofree='ibrav+2Dxy'<br>  cell_dynamics='bfgs'<br>  press=0.d0<br>  press_conv_thr=0.1d0<br>/<br> ATOMIC_SPECIES<br> C  12.0107  C.pbe-n-kjpaw_psl.1.0.0.UPF<br> H   1.008   H.pbe-kjpaw_psl.1.0.0.UPF<br> ATOMIC_POSITIONS {angstrom}<br>C                0.0000000000        0.0489411798        4.0736189551<br>C                0.0000000000        1.5156118708        3.6147177498<br>H                0.0000000000        0.0493473355        5.1835009290<br>H                0.0000000000        1.5152618823        2.5048489230<br> K_POINTS {automatic}<br>  12 12 1 0 0 0<br>HUBBARD ortho-atomic<br>V C-2P C-2P 1 1 2.8268<br>V C-2P C-2P 2 2 2.8268<br>V C-2P C-2P 1 2 5.d-1<br>V C-2P C-2P 2 1 5.d-1<br><b>V C-2P H-1S 1 3 5.d-1<br>V C-2P H-1S 2 4 5.d-1<br>V C-2P C-2S 1 1 5.d-1<br>V C-2P C-2S 1 2 5.d-1<br>V C-2P C-2S 2 1 5.d-1<br>V C-2P C-2S 2 2 5.d-1</b><br>V H-1S H-1S 3 3 4.4236<br>V H-1S H-1S 4 4 4.4236<br>V C-2S C-2S 1 1 2.0179<br>V C-2S C-2S 1 2 5.d-1<br>V C-2S C-2S 2 1 5.d-1<br>V C-2S C-2S 2 2 2.0179<br></div><div><br></div><div>I do this in order to respect the category of standard and <b>background orbitals (third column)</b>. The input starts correctly with <code>pw.x</code>, but <code>pw.x</code> stops when it begins calculating the forces. This is the output message:<br></div><div><br></div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine dprojdtau_k (1):<br>      Forces with background and  ortho-atomic are not supported<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><div>   </div><p>I am wondering whether my input is incorrect or if this is a limitation of <code>pw.x</code>. If the first case is true, how should I write the Hubbard card? On the other hand, if the second case is true, how should I proceed to perform the calculation correctly?</p><div>Thank you very much. Best regards.</div><div> </div></div>