[QE-users] Question about |psi|^2 2D plot (XCrySDen)

[toshi1higu at docomo.ne.jp]

Dear QE users,
I am calculating the distributions of |psi|^2 in vacuum space when an
electric field is applied to the carbon nanotube. I can see the calculation
result in a 3D plot (XCrySDen). However, when I tried to see it in 2D plot
and I put the following pp.in, the following error appeared. I don't know
how to deal with it. If anyone knows, please let me know.

Best regards,
Toshiharu Higuchi

%%%%%%%%%%%%%%%%%%%%%%
BEWARE: plot requiring G-space interpolation not implemented for Gamma only!
SOLUTION: restart this calculation with emtpy namelist &inputpp
%%%%%%%%%%%%%%%%%%%%%%

******************************
Toshiharu Higuchi
Yokohama, Japan
E-mail: toshi1higu at docomo.ne.jp
******************************

[1] pp.in file is as follows

&INPUTPP
                      prefix = 'Capped_5,5_CNT250526' ,
                      outdir = '/home/user/tmp' ,
                     filplot = 'num7_2D_CNT250526' ,
                    plot_num = 7,
                   kpoint(1) = 1,
                   kpoint(2) = 1,
                    kband(1) = 135,
                    kband(2) = 146,
                       lsign = .true. ,
 /
 &PLOT
                       nfile = 1 ,
                   weight(1) = 1.0,
                     fileout = '.xsf' ,
                       iflag = 2 ,
               output_format = 3 ,
                       e1(1) = 2.0,
                       e1(2) = 0.0,
                       e1(3) = 0.0,
                       e2(1) = 0.0,
                       e2(2) = 2.0,
                       e2(3) = 0.0,
                       x0(1) = 0.0,
                       x0(2) = 0.0,
                       x0(3) = 0.0,
                          nx = 100 ,
                          ny = 100 ,
 /     


[2] pp.out is as follows

     Above omitted

     Plotting k_point =   1  band =143
     Writing data to file  num7_2D_CNT250526_K001_B143
     Calling punch_plot, plot_num =   7
     Plotting k_point =   1  band =144
     Writing data to file  num7_2D_CNT250526_K001_B144
     Calling punch_plot, plot_num =   7
     Plotting k_point =   1  band =145
     Writing data to file  num7_2D_CNT250526_K001_B145
     Calling punch_plot, plot_num =   7
     Plotting k_point =   1  band =146
     Writing data to file  num7_2D_CNT250526_K001_B146
     Reading data from file  num7_2D_CNT250526_K001_B135

     Writing data to be plotted to file num7_2D_CNT250526_K001_B135.xsf

BEWARE: plot requiring G-space interpolation not implemented for Gamma only!
SOLUTION: restart this calculation with emtpy namelist &inputpp

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine chdens (1):
     Not implemented, please read above
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


[3] for reference: pw.in file is as follows

&CONTROL
                       title = 'Capped_5,5_CNT250526' ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = '/home/user/tmp/' ,
                  pseudo_dir =
'/home/user/user/espresso-5.0.1/espresso-5.0.1/pseudo/' ,
                      prefix = 'Capped_5,5_CNT250526' ,
                   verbosity = 'high' ,
                     tstress = .false. ,
                     tprnfor = .false. ,
                     tefield = .true. ,
                    dipfield = .true. ,
                    lelfield = .false. ,
 /
 &SYSTEM
                       ibrav = 8,
                           A = 14.0 ,
                           B = 14.0 ,
                           C = 45.0 ,
                         nat = 80,
                        ntyp = 2,
                     ecutwfc = 30 ,
                     ecutrho = 120 ,
                        nbnd = 279,
                 occupations = 'smearing' ,
         starting_spin_angle = .true. ,
                     degauss = 0.003675 ,
                    smearing = 'gaussian' ,
                       nspin = 1 ,
            exxdiv_treatment = 'gygi-baldereschi' ,
                        edir = 3 ,
                     emaxpos = 0.9 ,
                      eopreg = 0.2 ,
                        eamp = 0.014585 ,
             assume_isolated = 'martyna-tuckerman' ,
                         nr1 = 36 ,
 /
 &ELECTRONS
            electron_maxstep = 2000,
                    conv_thr = 1.D-6 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.05 ,
 /
ATOMIC_SPECIES
    C   12.00000  C.pz-rrkjus.UPF
    H    1.00000  H.pz-rrkjus.UPF
ATOMIC_POSITIONS angstrom
    C      6.861800000    8.213200000   18.171550000    
    C      8.093700000    7.530300000   18.171550000    
    C      7.824900000    6.147700000   18.171550000    

   omission

    C      3.633900000    7.000000000   25.607350000    
    C      5.959800000    3.798600000   25.607350000    
    C      4.747600000    4.498500000   25.607350000    
    C      8.683100000    4.084800000   25.607350000    
    C      9.723300000    5.021400000   25.607350000    
    H     10.366100000    7.000000000   26.828450000    
    H      8.040200000   10.201400000   26.828450000    
    H      9.252400000    9.501500000   26.828450000    
    H      5.316900000    9.915200000   26.828450000    
    H      4.276700000    8.978600000   26.828450000    
    H      4.276700000    5.021400000   26.828450000    
    H      3.707400000    6.300100000   26.828450000    
    H      6.648100000    3.652300000   26.828450000    
    H      8.040200000    3.798600000   26.828450000    
    H     10.075100000    5.630900000   26.828450000    
K_POINTS gamma