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: toshi1h...@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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worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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--
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 users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
