Please read the input documentation of the num=7 option, especially the lsign part
Best, Stefano Get Outlook for Android<https://aka.ms/AAb9ysg> ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Toshiharu Higuchi via users <users@lists.quantum-espresso.org> Sent: Friday, October 3, 2025 7:23:47 AM To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: [QE-users] Why does num=7 have positive and negative values? Dear QE Users and developers, My name is Toshiharu Higuchi. My question is why the values calculated with num=7 have positive and negative values. When calculating with num=7, |psi|^2 is output, and I thought only positive values would be output. However, in reality, both positive and negative values are output. Why is this? Can someone explain? Below are the pw.in and pp.in files. Pseudopotential is set to ultrasoft. Also, spin_component is set to default. Best regard Toshiharu Higuchi 【pw.in file】 &CONTROL title = 'Open-ended_6,0_HCNT230328' , calculation = 'scf' , restart_mode = 'restart' , wf_collect = .true. , outdir = '/home/user/tmp/' , pseudo_dir = '/home/user/user/espresso-5.0.1/espresso-5.0. 1/pseudo/' , prefix = 'Open-ended_6,0_HCNT230328' , verbosity = 'high' , tstress = .false. , tprnfor = .false. , tefield = .true. , dipfield = .true. , lelfield = .false. , / &SYSTEM ibrav = 8, A = 20.0 , B = 20.0 , C = 45.0 , nat = 84, ntyp = 2, ecutwfc = 26 , ecutrho = 156 , nbnd = 228, 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 , 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 H 12.327940199 10.000000588 15.766377794 C 12.062957809 11.190766202 17.548631524 C 12.366482536 10.000000902 16.862324222 C 12.069397875 11.194555299 18.968440470 C 12.380403483 9.999999193 19.672583038 C 12.060876291 11.189804950 21.791812843 C 12.382678930 9.999999644 21.083391695 C 12.063244987 11.191169496 23.201214747 C 12.378768341 10.000000084 23.909870604 C 12.058247238 11.188225674 26.028356853 Omission C 11.189303551 7.940162598 23.909988694 C 12.058247608 8.811774216 26.028357186 C 11.189633408 7.939616789 25.322607139 C 12.057081279 8.812519033 27.451447780 C 11.170128386 7.973580914 28.148003486 H 11.183822814 7.950091720 29.245519176 K_POINTS gamma 【pp.in file】 &INPUTPP prefix = 'Open-ended_6,0_HCNT230328' , outdir = '/home/user/tmp' , filplot = 'num7_HCNT230328_2' , plot_num = 7, kpoint(1) = 1, kpoint(2) = 1, kband(1) = 141, kband(2) = 151, lsign = .true. , / &PLOT nfile = 1 , weight(1) = 1.0, fileout = '.xsf' , iflag = 3 , output_format = 5 , / _______________________________________________________________________________ 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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ 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
