[QE-users] Question about |psi|^2 2D plot (XCrySDen)
toshi1higu at docomo.ne.jp
toshi1higu at docomo.ne.jp
Fri Jun 20 01:27:07 CEST 2025
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: toshi1higu at docomo.ne.jp <toshi1higu at docomo.ne.jp>
Sent: Tuesday, June 17, 2025 10:50 AM
To: 'Paolo Giannozzi' <paolo.giannozzi at uniud.it>; 'Quantum ESPRESSO users Forum' <users at lists.quantum-espresso.org>
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 <paolo.giannozzi at uniud.it>
Sent: Monday, June 16, 2025 1:49 AM
To: toshi1higu at docomo.ne.jp; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
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: 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
>
> ______________________________________________________________________
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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