<div dir="ltr">Hello! I am facing a problem when i use starting_charge command in 5.1 version. <div>The problem is:</div><div>     Error in routine  read_namelists (19):<br>      reading namelist system<br></div><div><br></div><div>I am no sure starting_charge is implemented in this old version... I search for an old pw.x input information, but i cannot found it.</div><div><br></div><div>Someone knows if is implemented and how can i use it?</div><div><br></div><div>My input is:</div><div>&CONTROL<br>                 calculation = 'scf',<br>                restart_mode = 'from_scratch',<br>                      prefix = 'cu2o',<br>                      outdir = './temp/',<br></div><div>                  pseudo_dir = '.',<br>               etot_conv_thr = 1.0D-6,                  !1.0D-4 default<br>               forc_conv_thr = 1.0D-4,                  !1.0D-3 default<br>                     tstress = .true.,<br>                     tprnfor = .true.,<br>                       nstep = 400,<br>/<br>&SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 7.975234267 ,<br>                         nat = 47 ,<br>                        ntyp = 3,<br>                     ecutwfc = 50 ,<br>                     ecutrho = 300  ,<br>                   input_dft = 'pbesol',<br>                 occupations = 'smearing',<br>                    smearing = 'mp',<br>                     degauss = 0.001,<br>                  tot_charge = 2.0<br>             assume_isolated = 'esm'<br>                      esm_bc = 'bc1'<br>                       esm_w = 0.0<br>                  esm_efield = 0.0<br>                    esm_nfit = 4<br>                       nosym = .true.<br>          starting_charge(1) = 0.5<br>/<br> &ELECTRONS<br>             diagonalization = 'david'<br>                    conv_thr = 1.0e-8<br>                 mixing_beta = 0.3<br>/<br> &IONS<br>                ion_dynamics = 'bfgs'<br> /<br>&CELL<br>               cell_dynamics = 'bfgs'<br>                 cell_dofree = 'all',<br>/<br><br>ATOMIC_SPECIES<br>  Cu1 63.546  Cu.pbe-n-van_ak.UPF<br>  Cu 63.546   Cu.pbe-n-van_ak.UPF<br>  O  15.9994  O.pbesol-rrkjus.UPF<br></div><div><br></div><div>plus kpoints and atomic positions.</div><div><br></div><div>Regards</div></div>