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_______________________________________________________________________________
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
