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</style><div class="default-font-1753859399619" dir="ltr"><p style="text-wrap-mode:wrap;">Dear all</p><p style="text-wrap-mode:wrap;"> I am trying to do orbital projection calculation recently. However, I find that the orbit label may be wrong.</p><p style="text-wrap-mode:wrap;"> I first used the <span style="text-wrap-mode:nowrap;">Fe.pbe-nc.UPF</span> pseudopotential to do the calculation. I did the calculation in the following procedure.</p><p style="text-wrap-mode:wrap;"> pw.x <scf.in>scf.out</p><p style="text-wrap-mode:wrap;"> pw.x <bands.in>bands.out</p><p style="text-wrap-mode:wrap;"> projwfc.x<projwfc.in>projwfc.out</p><p style="text-wrap-mode:wrap;">After that I entered <span style="text-wrap-mode:nowrap;"><em>grep '[a-zA-Z]' fesc.projwfc_up </em>to obtain the orbital label ,but I obtained this </span></p><p style="text-wrap-mode:wrap;"><br></p><p style="text-wrap-mode:wrap;"> 1 Fe 16.00</p><p style="text-wrap-mode:wrap;"> F F</p><p style="text-wrap-mode:wrap;"> 1 1 Fe 3S 1 0 1</p><p style="text-wrap-mode:wrap;"> 2 1 Fe 3P 2 1 1</p><p style="text-wrap-mode:wrap;"> 3 1 Fe 3P 2 1 2</p><p style="text-wrap-mode:wrap;"> 4 1 Fe 3P 2 1 3</p><p style="text-wrap-mode:wrap;"> 5 1 Fe 3P 3 2 1</p><p style="text-wrap-mode:wrap;"> 6 1 Fe 3P 3 2 2</p><p style="text-wrap-mode:wrap;"> 7 1 Fe 3P 3 2 3</p><p style="text-wrap-mode:wrap;"> 8 1 Fe 3P 3 2 4</p><p style="text-wrap-mode:wrap;"> 9 1 Fe 3P 3 2 5</p><p style="text-wrap-mode:wrap;"> 10 1 Fe 3D 4 0 1</p><p style="text-wrap-mode:wrap;">I don't think it is correct since Fe don't have 8 3P orbits. So I changed the pseudopotential to <span style="text-wrap-mode:nowrap;">fe_pbe_v1.uspp.F.UPF</span> and hadn't did any change in other places.This time I obtained</p><p style="text-wrap-mode:wrap;"><br></p><p style="text-wrap-mode:wrap;"> 1 Fe 16.00</p><p style="text-wrap-mode:wrap;"> F F</p><p style="text-wrap-mode:wrap;"> 1 1 Fe 3S 1 0 1</p><p style="text-wrap-mode:wrap;"> 2 1 Fe 3P 2 1 1</p><p style="text-wrap-mode:wrap;"> 3 1 Fe 3P 2 1 2</p><p style="text-wrap-mode:wrap;"> 4 1 Fe 3P 2 1 3</p><p style="text-wrap-mode:wrap;"> 5 1 Fe 3D 3 2 1</p><p style="text-wrap-mode:wrap;"> 6 1 Fe 3D 3 2 2</p><p style="text-wrap-mode:wrap;"> 7 1 Fe 3D 3 2 3</p><p style="text-wrap-mode:wrap;"> 8 1 Fe 3D 3 2 4</p><p style="text-wrap-mode:wrap;"> 9 1 Fe 3D 3 2 5</p><p style="text-wrap-mode:wrap;"> 10 1 Fe 4S 4 0 1</p><p style="text-wrap-mode:wrap;"> 11 1 Fe 4P 5 1 1</p><p style="text-wrap-mode:wrap;"> 12 1 Fe 4P 5 1 2</p><p style="text-wrap-mode:wrap;"> 13 1 Fe 4P 5 1 3</p><p style="text-wrap-mode:wrap;"><br></p><p style="text-wrap-mode:wrap;">It seems to be right this time. I guess the error may be caused by the pseudopotential, am I correct? </p><p style="text-wrap-mode:wrap;">The following lines are my scf.in and bands.in file, although I think they are not relevant to this error, I still exhibit them </p><p style="text-wrap-mode:wrap;"><br></p><p style="text-wrap-mode:wrap;">scf.in file </p><p style="text-wrap-mode:wrap;"> &control</p><p style="text-wrap-mode:wrap;"> calculation='scf'</p><p style="text-wrap-mode:wrap;"> restart_mode='from_scratch', </p><p style="text-wrap-mode:wrap;"> pseudo_dir = '../../ppt/',</p><p style="text-wrap-mode:wrap;"> outdir='./out/'</p><p style="text-wrap-mode:wrap;"> prefix='fe'</p><p style="text-wrap-mode:wrap;"> /</p><p style="text-wrap-mode:wrap;"> &system</p><p style="text-wrap-mode:wrap;"> ibrav = 1, celldm(1) =4.3, nat= 1, ntyp= 1,</p><p style="text-wrap-mode:wrap;"> ecutwfc = 50.0, nspin = 1,</p><p style="text-wrap-mode:wrap;"> occupations='smearing', smearing='cold', degauss=0.02</p><p style="text-wrap-mode:wrap;"> /</p><p style="text-wrap-mode:wrap;"> &electrons</p><p style="text-wrap-mode:wrap;"> conv_thr = 1.0e-9</p><p style="text-wrap-mode:wrap;"> /</p><p style="text-wrap-mode:wrap;">ATOMIC_SPECIES</p><p style="text-wrap-mode:wrap;"> Fe 55.85 fe_pbe_v1.uspp.F.UPF</p><p style="text-wrap-mode:wrap;">ATOMIC_POSITIONS</p><p style="text-wrap-mode:wrap;"> Fe 0.0 0.0 0.0</p><p style="text-wrap-mode:wrap;">K_POINTS automatic</p><p style="text-wrap-mode:wrap;">16 16 16 0 0 0</p><p style="text-wrap-mode:wrap;"><br></p><p style="text-wrap-mode:wrap;">bands.in file</p><p style="text-wrap-mode:wrap;">&control</p><p style="text-wrap-mode:wrap;"> calculation='bands'</p><p style="text-wrap-mode:wrap;"> pseudo_dir = '../../ppt/',</p><p style="text-wrap-mode:wrap;"> outdir='./out/'</p><p style="text-wrap-mode:wrap;"> prefix='fe',</p><p style="text-wrap-mode:wrap;"> verbosity='high'</p><p style="text-wrap-mode:wrap;"> /</p><p style="text-wrap-mode:wrap;"> &system</p><p style="text-wrap-mode:wrap;"> ibrav = 1, celldm(1) =4.3, nat= 1, ntyp= 1,</p><p style="text-wrap-mode:wrap;"> ecutwfc = 50.0, nspin = 1,</p><p style="text-wrap-mode:wrap;"> occupations='smearing', smearing='cold', degauss=0.02</p><p style="text-wrap-mode:wrap;"> /</p><p style="text-wrap-mode:wrap;"> &electrons</p><p style="text-wrap-mode:wrap;"> conv_thr = 1.0e-8</p><p style="text-wrap-mode:wrap;"> /</p><p style="text-wrap-mode:wrap;">ATOMIC_SPECIES</p><p style="text-wrap-mode:wrap;"> Fe 55.85 fe_pbe_v1.uspp.F.UPF</p><p style="text-wrap-mode:wrap;">ATOMIC_POSITIONS</p><p style="text-wrap-mode:wrap;"> Fe 0.0 0.0 0.0</p><p style="text-wrap-mode:wrap;">K_POINTS crystal_b</p><p style="text-wrap-mode:wrap;"> 8</p><p style="text-wrap-mode:wrap;"> 0 0 0 40 !G</p><p style="text-wrap-mode:wrap;"> 0 0.5 0 40 !X</p><p style="text-wrap-mode:wrap;"> 0.5 0.5 0 40 !M</p><p style="text-wrap-mode:wrap;"> 0 0 0 40 !G</p><p style="text-wrap-mode:wrap;"> 0.5 0.5 0.5 40 !R</p><p style="text-wrap-mode:wrap;"> 0 0.5 0 40 !X</p><p style="text-wrap-mode:wrap;"> 0.5 0.5 0 40 !M</p><p style="text-wrap-mode:wrap;"> 0.5 0.5 0.5 40 !R</p><p style="text-wrap-mode:wrap;"><br></p><p style="text-wrap-mode:wrap;">Could you please help me with my problem? Thank you very much!</p><p style="text-wrap-mode:wrap;"><br></p><p style="text-wrap-mode:wrap;">Zongyi Wang</p></div>