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: [email protected] ****************************** [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 _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
