[QE-users] Wrong label in orbital projection

[wangzongyi at mail.ustc.edu.cn]

Dear all

   I am trying to do orbital projection calculation recently. However, I find that the orbit label may be wrong.

   I first used the Fe.pbe-nc.UPF pseudopotential to do the calculation. I did the calculation in the following procedure.

   pw.x <scf.in>scf.out

   pw.x <bands.in>bands.out

   projwfc.x<projwfc.in>projwfc.out

After that I entered  grep '[a-zA-Z]' fesc.projwfc_up to obtain the orbital label ,but I obtained this 




   1   Fe   16.00

    F    F

    1    1 Fe   3S     1    0    1

    2    1 Fe   3P     2    1    1

    3    1 Fe   3P     2    1    2

    4    1 Fe   3P     2    1    3

    5    1 Fe   3P     3    2    1

    6    1 Fe   3P     3    2    2

    7    1 Fe   3P     3    2    3

    8    1 Fe   3P     3    2    4

    9    1 Fe   3P     3    2    5

   10    1 Fe   3D     4    0    1

I don't think it is correct since Fe don't have 8 3P orbits. So I changed the pseudopotential to fe_pbe_v1.uspp.F.UPF and hadn't did any change in other places.This time I obtained




   1   Fe   16.00

    F    F

    1    1 Fe   3S     1    0    1

    2    1 Fe   3P     2    1    1

    3    1 Fe   3P     2    1    2

    4    1 Fe   3P     2    1    3

    5    1 Fe   3D     3    2    1

    6    1 Fe   3D     3    2    2

    7    1 Fe   3D     3    2    3

    8    1 Fe   3D     3    2    4

    9    1 Fe   3D     3    2    5

   10    1 Fe   4S     4    0    1

   11    1 Fe   4P     5    1    1

   12    1 Fe   4P     5    1    2

   13    1 Fe   4P     5    1    3




It seems to be right this time. I guess the error may be caused by the pseudopotential, am I correct? 

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 




scf.in file 

 &control

    calculation='scf'

    restart_mode='from_scratch',    

    pseudo_dir = '../../ppt/',

    outdir='./out/'

    prefix='fe'

 /

 &system

    ibrav = 1, celldm(1) =4.3, nat= 1, ntyp= 1,

    ecutwfc = 50.0, nspin = 1,

    occupations='smearing', smearing='cold', degauss=0.02

 /

 &electrons

    conv_thr = 1.0e-9

 /

ATOMIC_SPECIES

 Fe 55.85 fe_pbe_v1.uspp.F.UPF

ATOMIC_POSITIONS

 Fe 0.0 0.0 0.0

K_POINTS automatic

16 16 16 0 0 0




bands.in file

&control

    calculation='bands'

    pseudo_dir = '../../ppt/',

    outdir='./out/'

    prefix='fe',

    verbosity='high'

 /

 &system

    ibrav = 1, celldm(1) =4.3, nat= 1, ntyp= 1,

    ecutwfc = 50.0, nspin = 1,

    occupations='smearing', smearing='cold', degauss=0.02

 /

 &electrons

    conv_thr = 1.0e-8

 /

ATOMIC_SPECIES

 Fe 55.85 fe_pbe_v1.uspp.F.UPF

ATOMIC_POSITIONS

 Fe 0.0 0.0 0.0

K_POINTS crystal_b

     8

   0   0   0   40  !G

   0   0.5  0   40  !X

   0.5  0.5  0   40  !M

   0   0   0   40  !G

   0.5  0.5  0.5  40  !R

   0   0.5  0   40  !X

   0.5  0.5  0   40  !M

   0.5  0.5  0.5  40  !R




Could you please help me with my problem? Thank you very much!




Zongyi Wang
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