[QE-users] Wrong 1pi orbitals from QE calculations

[jibiaoli]

Dear QE developers and users,


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 ?


Best


Jibiao Li
Yangtze Normal University, China


 &INPUTPP
                      prefix = 'CO' ,
                      outdir = './' ,
                     filplot = '1pi' ,
                    plot_num = 7,
                   kpoint(1) = 1,
                    kband(1) = 3,
                       lsign = .true. ,
 /
 &PLOT
                       nfile = 1 ,
                   filepp(1) = '1pi',
                   weight(1) = 1.0,
                     fileout = '1pi.xsf' ,
                       iflag = 2 ,
               output_format = 3 ,
               interpolation = 'fourier' ,
                       e1(1) = 0.56,
                       e1(2) = 0,
                       e1(3) = 0,
                       e2(1) = 0,
                       e2(2) = 0,
                       e2(3) = 0.41,
                       x0(1) = 0.3,
                       x0(2) = 0.5,
                       x0(3) = 0.3,
                          nx = 81 ,
                          ny = 81 ,
 /




 &CONTROL
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/' ,
                      prefix = 'CO' ,
                     disk_io = 'high' ,
                    lelfield = .true. ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 18.897268777743552724324753343399,
                         nat = 2,
                        ntyp = 2,
                     ecutwfc = 31 ,
                     ecutrho = 180 ,
                 occupations = 'fixed' ,
                     degauss = 0.02D0 ,
                    smearing = 'gaussian' ,
                       nspin = 1 ,
                    vdw_corr = 'grimme-d2' ,
 /
 &ELECTRONS
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
              efield_cart(1) = 0,
              efield_cart(2) = 0,
              efield_cart(3) = 0,
 /
 &IONS
 /
ATOMIC_SPECIES
    O   15.99900  O.pbe-van_ak.UPF 
    C   12.00100  C.pbe-van_ak.UPF 
ATOMIC_POSITIONS angstrom 
    C      5.000000000    5.000000000    5.000000000    0  0  0 
    O      6.144016498    5.000000000    5.000000000    1  0  0 
K_POINTS automatic 
  1 1 1   0 0 0
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