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--></style></head><body lang=JA link=blue vlink=purple style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Dear Professor Stefano,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Thank you for your quick reply.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>I read the lsign part.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>If lsign is true and k point is Gamma, plot |psi|^2 sign(psi).<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>So, it wasn't just |psi|^2, but |psi|^2 sign(psi).<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Now I understand that it can take positive and negative values.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Thank you very much.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Toshiharu Higuchi<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'><o:p> </o:p></span></p><div><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0mm 0mm 0mm'><p class=MsoNormal><b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif'>From:</span></b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif'> Stefano de Gironcoli <degironc@sissa.it> <br><b>Sent:</b> Friday, October 3, 2025 3:44 PM<br><b>To:</b> "toshi1higu@docomo.ne.jp" <toshi1higu@docomo.ne.jp>; Quantum ESPRESSOusers Forum <users@lists.quantum-espresso.org><br><b>Subject:</b> Re: [QE-users] Why does num=7 have positive and negative values?<o:p></o:p></span></p></div></div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><div><p class=MsoNormal><span lang=EN-US style='font-family:"Aptos",sans-serif'>Please read the input documentation of the num=7 option, especially the lsign part<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-family:"Aptos",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-family:"Aptos",sans-serif'>Best,<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-family:"Aptos",sans-serif'>Stefano<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-family:"Aptos",sans-serif'><o:p> </o:p></span></p></div><div id=ms-outlook-mobile-body-separator-line><div><p class=MsoNormal><span lang=EN-US style='font-family:"Aptos",sans-serif'><o:p> </o:p></span></p></div></div><div id=ms-outlook-mobile-signature><p class=MsoNormal><span lang=EN-US style='font-family:"Aptos",sans-serif'>Get <a href="https://aka.ms/AAb9ysg">Outlook for Android</a><o:p></o:p></span></p></div><div class=MsoNormal align=center style='text-align:center'><span lang=EN-US><hr size=2 width="98%" align=center></span></div><div id=divRplyFwdMsg><p class=MsoNormal><b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:black'>From:</span></b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:black'> users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> on behalf of Toshiharu Higuchi via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br><b>Sent:</b> Friday, October 3, 2025 7:23:47 AM<br><b>To:</b> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br><b>Subject:</b> [QE-users] Why does num=7 have positive and negative values?</span><span lang=EN-US> <o:p></o:p></span></p><div><p class=MsoNormal><span lang=EN-US> <o:p></o:p></span></p></div></div><div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'>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></span><span style='font-size:11.0pt'>【<span lang=EN-US>pw.in file</span>】<span lang=EN-US><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> </span> <span lang=EN-US>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></span>【<span lang=EN-US>pp.in file</span>】<span lang=EN-US><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>_______________________________________________________________________________<br>The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>--------------------------------------------------------------------------------<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></span></span></p></div></div></div></body></html>