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Please read the input documentation of the num=7 option, especially the lsign part</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Toshiharu Higuchi via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Friday, October 3, 2025 7:23:47 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Why does num=7 have positive and negative values?</font>
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<div class="PlainText">Dear QE Users and developers,<br>
My name is Toshiharu Higuchi.<br>
My question is why the values calculated with num=7 have positive and<br>
negative values.<br>
When calculating with num=7, |psi|^2 is output, and I thought only positive<br>
values would be output.<br>
However, in reality, both positive and negative values are output.<br>
Why is this?<br>
Can someone explain?<br>
Below are the pw.in and pp.in files.<br>
Pseudopotential is set to ultrasoft.<br>
Also, spin_component is set to default.<br>
<br>
Best regard<br>
Toshiharu Higuchi<br>
<br>
【pw.in file】<br>
&CONTROL<br>
title = 'Open-ended_6,0_HCNT230328' ,<br>
calculation = 'scf' ,<br>
restart_mode = 'restart' ,<br>
wf_collect = .true. ,<br>
outdir = '/home/user/tmp/' ,<br>
pseudo_dir = '/home/user/user/espresso-5.0.1/espresso-5.0.<br>
1/pseudo/' ,<br>
prefix = 'Open-ended_6,0_HCNT230328' ,<br>
verbosity = 'high' ,<br>
tstress = .false. ,<br>
tprnfor = .false. ,<br>
tefield = .true. ,<br>
dipfield = .true. ,<br>
lelfield = .false. , <br>
/ <br>
&SYSTEM<br>
ibrav = 8,<br>
A = 20.0 ,<br>
B = 20.0 ,<br>
C = 45.0 ,<br>
nat = 84,<br>
ntyp = 2,<br>
ecutwfc = 26 ,<br>
ecutrho = 156 ,<br>
nbnd = 228,<br>
occupations = 'smearing' ,<br>
starting_spin_angle = .true. ,<br>
degauss = 0.003675 ,<br>
smearing = 'gaussian' ,<br>
nspin = 1 ,<br>
exxdiv_treatment = 'gygi-baldereschi' ,<br>
edir = 3 ,<br>
emaxpos = 0.9 ,<br>
eopreg = 0.2 ,<br>
eamp = 0.014585 ,<br>
nr1 = 36 ,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 2000,<br>
conv_thr = 1.D-6 ,<br>
mixing_mode = 'plain' ,<br>
mixing_beta = 0.05 ,<br>
/<br>
ATOMIC_SPECIES<br>
C 12.00000 C.pz-rrkjus.UPF <br>
H 1.00000 H.pz-rrkjus.UPF <br>
ATOMIC_POSITIONS angstrom <br>
H 12.327940199 10.000000588 15.766377794 <br>
C 12.062957809 11.190766202 17.548631524 <br>
C 12.366482536 10.000000902 16.862324222 <br>
C 12.069397875 11.194555299 18.968440470 <br>
C 12.380403483 9.999999193 19.672583038 <br>
C 12.060876291 11.189804950 21.791812843 <br>
C 12.382678930 9.999999644 21.083391695 <br>
C 12.063244987 11.191169496 23.201214747 <br>
C 12.378768341 10.000000084 23.909870604 <br>
C 12.058247238 11.188225674 26.028356853 <br>
<br>
Omission<br>
<br>
C 11.189303551 7.940162598 23.909988694 <br>
C 12.058247608 8.811774216 26.028357186 <br>
C 11.189633408 7.939616789 25.322607139 <br>
C 12.057081279 8.812519033 27.451447780 <br>
C 11.170128386 7.973580914 28.148003486 <br>
H 11.183822814 7.950091720 29.245519176 <br>
K_POINTS gamma <br>
<br>
【pp.in file】<br>
&INPUTPP<br>
prefix = 'Open-ended_6,0_HCNT230328' ,<br>
outdir = '/home/user/tmp' ,<br>
filplot = 'num7_HCNT230328_2' ,<br>
plot_num = 7,<br>
kpoint(1) = 1,<br>
kpoint(2) = 1,<br>
kband(1) = 141,<br>
kband(2) = 151,<br>
lsign = .true. ,<br>
/<br>
&PLOT<br>
nfile = 1 ,<br>
weight(1) = 1.0,<br>
fileout = '.xsf' ,<br>
iflag = 3 ,<br>
output_format = 5 ,<br>
/<br>
<br>
<br>
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