Dear Paolo and QE users, Due to the pp calculation error was “plot requiring G-space interpolation not implemented for Gamma only!”, I changed the pp.in from “K_POINTS gamma” to “K_POINTS automatic 1 1 1 0 0 0”. As a result, I got 2D plots of XCrySDen (xsf.file). Thank you very much. Best regards, Toshiharu Higuchi
-----Original Message----- From: [email protected] <[email protected]> Sent: Tuesday, June 17, 2025 10:50 AM To: 'Paolo Giannozzi' <[email protected]>; 'Quantum ESPRESSO users Forum' <[email protected]> Subject: RE: [QE-users] Question about |psi|^2 2D plot (XCrySDen) Dear Paolo, Thank you for your comments. I changed the pp.in file. However, I got an error message with the same content. Something would be wrong. Please let me know if you notice anything. Best regards, Toshiharu Higuchi ************************************* [1] Revised pp.in file &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 , filepp(1) = 'num7_2D_CNT250526', 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 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 ... -----Original Message----- From: Paolo Giannozzi <[email protected]> Sent: Monday, June 16, 2025 1:49 AM To: [email protected]; Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] Question about |psi|^2 2D plot (XCrySDen) The message means that you should run pp.x again on an input file having the first namelist empty : &inputpp / followed by your namelist &plot with all yourdata. You may need to specify in filepp(1) the same file name as in variable filplot: &plot filepp(1) = 'num7_2D_CNT250526', ... / There is a technical reason I don't remember for this behavior. Paolo On 14/06/2025 08:06, Toshiharu Higuchi via users wrote: > 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 _______________________________________________________________________________ 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
