<div dir="ltr">Dear All,<div>I just want to check DFT+U+V for a simple case (before going beyond), Si with qe-7.1.</div><div>PWSCF runs well. However, the self-consistent U V calculation with hp.x stops with the following message</div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine hp_readin (1):<br>     The HP code can be used only when lda_plus_u=.true.<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br></div><div>Since qe-7.1, the flag lda_plus_u=.true. is not needed. Input files are below.</div></div><div>Can you tell me how to overcome this, please?</div><div>Many thanks,</div><div>Quang</div><div><font face="monospace">PhD, </font><span style="font-family:monospace">VNU University of Engineering and Technology, Hanoi, Vietnam</span></div><div><span style="font-family:monospace"><br></span></div><div>---PW input--------<br></div><div> &control<br></div><div>   prefix       = 'Si',<br>   calculation  = 'scf',<br>   verbosity    = 'high',<br>   pseudo_dir = '~/pseudo/PBE'<br>   outdir       = './tmp',<br> /<br> &system<br>   ibrav = 2, celldm(1) = 10.261212854,<br>   nat = 2,<br>   ntyp = 1,<br>   ecutwfc = 60,<br>!   occupations = ’smearing’, smearing = ’mv’, degauss = 0.01,<br>   starting_magnetization(1) = 0.05, starting_magnetization(2) = -0.05,<br> /<br> &electrons<br>   conv_thr        =  1.0D-10,<br>   mixing_beta     =  0.7,<br> /<br> ATOMIC_SPECIES<br>   Si 28.086  Si.pbe-rrkj.UPF<br> ATOMIC_POSITIONS crystal<br>   Si   0.000   0.000   0.000<br>   Si   0.250   0.250   0.250<br> K_POINTS automatic<br>   6  6  6  0  0  0<br>HUBBARD {ortho-atomic}<br>V Si-3p Si-3p 1 1 0.01<br>V Si-3p Si-3s 1 1 0.01<br>V Si-3s Si-3s 1 1 0.01<br>V Si-3s Si-3p 1 1 0.01<br>V Si-3p Si-3p 1 2 0.01<br>V Si-3p Si-3s 1 2 0.01<br>V Si-3s Si-3s 1 2 0.01<br>V Si-3s Si-3p 1 2 0.01<br></div><div>--------</div><div>HP input</div><div>&inputhp<br>   prefix = 'Si'<br>   outdir = './tmp'<br>   lmin = 1<br>   nq1 = 2, nq2 = 2, nq3 = 2<br>   conv_thr_chi = 1.d-6<br>   iverbosity = 2<br>/</div></div>