[QE-users] Graphene spin calculation
toshi1higu at docomo.ne.jp
toshi1higu at docomo.ne.jp
Sun Apr 19 07:32:32 CEST 2026
Dear QE users,
I am now calculating the |psi|^2 of graphene considering spin.
Scf calculation has been converged in 77 iterations.
Total magnetization was -2.01 Bohr mag/cell, and absolute magnetization was
4.25 Bohr mag/cells.
I think it was a good result.
However, output values of spin_up and spin_down have same (equal) values.
I think there is a problem with the pp.in.
But I haven't been able to find the problem.
Can everyone help me to resolve this issue?
Regards
Toshiharu Higuchi
Pw.in and pp.in files are as follows,
【pw.in】
&CONTROL
title = 'GRH_Spin260410_nonE' ,
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 = 'GRH_Spin260410_nonE' ,
verbosity = 'high' ,
tstress = .false. ,
tprnfor = .false. ,
tefield = .true. ,
dipfield = .true. ,
lelfield = .false. , / &SYSTEM
ibrav = 8,
A = 14.0 ,
B = 9.94795080 ,
C = 45.0 ,
nat = 64,
ntyp = 1,
ecutwfc = 30 ,
ecutrho = 120 ,
nbnd = 250,
occupations = 'smearing' ,
degauss = 0.003675 ,
smearing = 'gaussian' ,
nspin = 2 ,
starting_magnetization(1) = 0.5,
exxdiv_treatment = 'gygi-baldereschi' ,
assume_isolated = 'martyna-tuckerman' ,
nr1 = 36 ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 1.D-6 ,
mixing_mode = 'plain' ,
mixing_beta = 0.03 ,
/
ATOMIC_SPECIES
C 12.00000 C.pz-rrkjus.UPF
ATOMIC_POSITIONS angstrom
C 7.000000000 1.243493850 14.602744150
C 7.000000000 2.486987700 15.320676500
C 7.000000000 3.730481550 14.602744150
C 7.000000000 4.973975400 15.320676500
C 7.000000000 6.217469250 14.602744150
C 7.000000000 7.460963100 15.320676500
C 7.000000000 8.704456950 14.602744150
C 7.000000000 9.947950800 15.320676500
C 7.000000000 0.000000000 16.756541200
C 7.000000000 1.243493850 17.474473550
C 7.000000000 2.486987700 16.756541200
C 7.000000000 3.730481550 17.474473550
C 7.000000000 4.973975400 16.756541200
C 7.000000000 6.217469250 17.474473550
C 7.000000000 7.460963100 16.756541200
C 7.000000000 8.704456950 17.474473550
C 7.000000000 1.243493850 18.910338250
C 7.000000000 2.486987700 19.628270600
C 7.000000000 3.730481550 18.910338250
C 7.000000000 4.973975400 19.628270600
C 7.000000000 6.217469250 18.910338250
C 7.000000000 7.460963100 19.628270600
C 7.000000000 8.704456950 18.910338250
C 7.000000000 9.947950800 19.628270600
C 7.000000000 0.000000000 21.064135300
C 7.000000000 1.243493850 21.782067650
C 7.000000000 2.486987700 21.064135300
C 7.000000000 3.730481550 21.782067650
C 7.000000000 4.973975400 21.064135300
C 7.000000000 6.217469250 21.782067650
C 7.000000000 7.460963100 21.064135300
C 7.000000000 8.704456950 21.782067650
C 7.000000000 1.243493850 23.217932350
C 7.000000000 2.486987700 23.935864700
C 7.000000000 3.730481550 23.217932350
C 7.000000000 4.973975400 23.935864700
C 7.000000000 6.217469250 23.217932350
C 7.000000000 7.460963100 23.935864700
C 7.000000000 8.704456950 23.217932350
C 7.000000000 9.947950800 23.935864700
C 7.000000000 0.000000000 25.371729400
C 7.000000000 1.243493850 26.089661750
C 7.000000000 2.486987700 25.371729400
C 7.000000000 3.730481550 26.089661750
C 7.000000000 4.973975400 25.371729400
C 7.000000000 6.217469250 26.089661750
C 7.000000000 7.460963100 25.371729400
C 7.000000000 8.704456950 26.089661750
C 7.000000000 1.243493850 27.525526450
C 7.000000000 2.486987700 28.243458800
C 7.000000000 3.730481550 27.525526450
C 7.000000000 4.973975400 28.243458800
C 7.000000000 6.217469250 27.525526450
C 7.000000000 7.460963100 28.243458800
C 7.000000000 8.704456950 27.525526450
C 7.000000000 9.947950800 28.243458800
C 7.000000000 0.000000000 29.679323500
C 7.000000000 1.243493850 30.397255850
C 7.000000000 2.486987700 29.679323500
C 7.000000000 3.730481550 30.397255850
C 7.000000000 4.973975400 29.679323500
C 7.000000000 6.217469250 30.397255850
C 7.000000000 7.460963100 29.679323500
C 7.000000000 8.704456950 30.397255850
K_POINTS automatic
1 1 1 0 0 0
******************************************
【pp.in: Spin-up】
&INPUTPP
prefix = 'GRH_Spin260410_nonE' ,
outdir = '/home/user/tmp' ,
filplot = 'num7_2D_up_Spin260410_nonE' ,
plot_num = 7,
spin_component = 1 ,
kpoint(1) = 1,
kpoint(2) = 1,
kband(1) = 118,
kband(2) = 138,
lsign = .true. ,
/
&PLOT
nfile = 1 ,
filepp(1) = 'num7_2D_up_Spin260410_nonE',
weight(1) = 1.0,
fileout = '.xsf' ,
iflag = 2 ,
output_format = 3 ,
e1(1) = 1.0,
e1(2) = 0.0,
e1(3) = 0.0,
e2(1) = 0.0,
e2(2) = 0.710568,
e2(3) = 0.0,
x0(1) = 0.0,
x0(2) = 0.0,
x0(3) = 0.92876,
nx = 100 ,
ny = 100 ,
***********************************************************
【pp.in: Spin-down】
&INPUTPP
prefix = 'GRH_Spin260410_nonE' ,
outdir = '/home/user/tmp' ,
filplot = 'num7_2D_down_Spin260410_nonE' ,
plot_num = 7,
spin_component = 2 ,
kpoint(1) = 1,
kpoint(2) = 1,
kband(1) = 118,
kband(2) = 138,
lsign = .true. ,
/
&PLOT
nfile = 1 ,
filepp(1) = 'num7_2D_down_Spin260410_nonE',
weight(1) = 1.0,
fileout = '.xsf' ,
iflag = 2 ,
output_format = 3 ,
e1(1) = 1.0,
e1(2) = 0.0,
e1(3) = 0.0,
e2(1) = 0.0,
e2(2) = 0.710568,
e2(3) = 0.0,
x0(1) = 0.0,
x0(2) = 0.0,
x0(3) = 0.92876,
nx = 100 ,
ny = 100 ,
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