<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>