<div>Dear QE developers and users,</div><div><br></div><div>I am puzzled by a fact that my QE calculation produced completely wrong electron distribution of 1pi orbital of a CO molecule. Could you please give me some ideas to get right 1pi orbital using pp.x ?</div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li</div><div>Yangtze Normal University, China</div><div><br></div><div> &INPUTPP<br>                      prefix = 'CO' ,<br>                      outdir = './' ,<br>                     filplot = '1pi' ,<br>                    plot_num = 7,<br>                   kpoint(1) = 1,<br>                    kband(1) = 3,<br>                       lsign = .true. ,<br> /<br> &PLOT<br>                       nfile = 1 ,<br>                   filepp(1) = '1pi',<br>                   weight(1) = 1.0,<br>                     fileout = '1pi.xsf' ,<br>                       iflag = 2 ,<br>               output_format = 3 ,<br>               interpolation = 'fourier' ,<br>                       e1(1) = 0.56,<br>                       e1(2) = 0,<br>                       e1(3) = 0,<br>                       e2(1) = 0,<br>                       e2(2) = 0,<br>                       e2(3) = 0.41,<br>                       x0(1) = 0.3,<br>                       x0(2) = 0.5,<br>                       x0(3) = 0.3,<br>                          nx = 81 ,<br>                          ny = 81 ,<br> /<br><br></div><div><br></div><div> &CONTROL<br>                 calculation = 'relax' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>                      prefix = 'CO' ,<br>                     disk_io = 'high' ,<br>                    lelfield = .true. ,<br> /<br> &SYSTEM<br>                       ibrav = 1,<br>                   celldm(1) = 18.897268777743552724324753343399,<br>                         nat = 2,<br>                        ntyp = 2,<br>                     ecutwfc = 31 ,<br>                     ecutrho = 180 ,<br>                 occupations = 'fixed' ,<br>                     degauss = 0.02D0 ,<br>                    smearing = 'gaussian' ,<br>                       nspin = 1 ,<br>                    vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br>                 mixing_beta = 0.2D0 ,<br>             diagonalization = 'david' ,<br>              efield_cart(1) = 0,<br>              efield_cart(2) = 0,<br>              efield_cart(3) = 0,<br> /<br> &IONS<br> /<br>ATOMIC_SPECIES<br>    O   15.99900  O.pbe-van_ak.UPF <br>    C   12.00100  C.pbe-van_ak.UPF <br>ATOMIC_POSITIONS angstrom <br>    C      5.000000000    5.000000000    5.000000000    0  0  0 <br>    O      6.144016498    5.000000000    5.000000000    1  0  0 <br>K_POINTS automatic <br>  1 1 1   0 0 0 <br><br></div>