When I compute the dos with PBE, I get reasonable results, but when I use HSE06 the partial DOS's seem reasonable but the total DOS is not and is less then the partials and doesn't show the Nd f-states. If this is not obvious user error like I am missing an input parameter I can post all the files. But these are slow calculations! I include the PBE and HSE06 Nd and total DOS's.
I should have at least posted the INCAR:
SYSTEM = "X"
Electronic minimization
NCORE=24
ENCUT = 400
EDIFF = 1E-7
LREAL = Auto
ISTART = 1
ISYM = 3
#NELMIN = 12
LSORBIT = .True.
LWAVE = .True.
LCHARG = .True.
NWRITE = 3
LHFCALC=.TRUE.
HFSCREEN=0.2
GGA=PE
ISIF=1
NSW=0
KPAR=12
ALGO=ALL
ISEARCH=1
HFRCUT=-1
NELM=300
DOS
NEDOS = 4000
LORBIT = 11
ISPIN = 2
MAGMOM = 0 0 2 0 0 -2 36*0
SAXIS = 0 0 1
Orbital Moment
LORBMOM = T
You can delete this topic! It is OK here!
I just posted the wrong figure is all! Here is the one showing the problem:
Hello!
Am I now correct, that there is still an issue? If so, could you please upload all relevant input/output files (see forum posting guidelines) of all steps involving your calculation? This will make it much simpler for us to identify issues in your workflow or the INCAR tags. Thank you!
Best,
Andreas Singraber
So the problem seems to exist only for the spin-polarized case where the total dos is not the sum of the partial dos's, but much lower. It does not seem to have the f-states.
Here are the input files. Thank you so much,
Ron
Hello!
Could you please also post the output files of your HSE06 calculation? It would be great if you can add also input and output of any preparatory steps and for the PBE calculation.
Thank you!
Best,
Andreas Singraber
Did you get the input files? Here are the ones for PBE?
Thank you!
Ron
Here are the output files. It would not accept the file as being too large, so here is a link:
https://www.dropbox.com/scl/fi/fzzohmha ... vg07l&dl=0
Ron
I am wondering what is happening with this. Thank you!
Hello!
Sorry for the delay, today I had the chance to speak with my colleagues about this issue. Unfortunately, we could not find an immediate solution but it is possible that there is indeed a problem with the inclusion of the f-states in the total DOS. In order to get to the bottom of this we are currently trying to reproduce your figures... please stay tuned for updates, thank you!
Best,
Andreas Singraber
Thank you so much! I reran it with no KPOINT_OPT file--scf for k 8 8 8, and got the same bad results:
I also tried using py4vasp, but it doesn't seem to have the spin channels? It also doesn't show the f-states properly, though they are listed:
py4vasp.calculation.dos.print()
Dos:
energies: [-33.77, 20.88] 4000 points
projectors:
atoms: Nd, B, C
orbitals: s, py, pz, px, dxy, dyz, dz2, dxz, dx2y2, fy3x2, fxyz, fyz2, fz3, fxz2, fzx2, fx3
ig = plotly.subplots.make_subplots(rows=1,cols=1, vertical_spacing=0.5)
fig.add_trace(plNd.data[0])
fig.add_trace(plNd.data[1])
fig.update_xaxes(range=[-15, 8])
fig.update_yaxes(range=[-20, 20])
py4vasp.calculation.projector.selections()
{'atom': ['Nd',
'B',
'C',
'1',
'2',
'3',
'4',
'5',
'6',
'7',
'8',
'9',
'10',
'11',
'12',
'13',
'14'],
'orbital': ['s',
'p',
'px',
'py',
'pz',
'd',
'dx2y2',
'dxy',
'dxz',
'dyz',
'dz2',
'f',
'fx3',
'fxyz',
'fxz2',
'fy3x2',
'fyz2',
'fz3',
'fzx2'],
'spin': ['total']}
I don't see how to choose spin:
Hello!
Thanks for the updates, I can see a similar picture with py4vasp for my trials! There are no spin up and down channels because you are using LSORBIT = .TRUE., i.e., a noncollinear calculation. Note that this overrides your ISPIN = 2 setting in the INCAR file (there is a small warning in the OUTCAR about this). Have a look at this older post for explanation: https://www.vasp.at/forum/viewtopic.php?p=12827#p499
However, I would have expected that there should be the mx,my,mz - components in addition to the total, as listed here on the DOSCAR wiki page (scroll down to "For non-collinear calculations..."). I can see that the data is in the HDF5 file but most likely it is not yet read by py4vasp (I will ask my colleague about this).
So far I have not yet found an explanation for the confusing f-states contributions... stay tuned...
Best,
Andreas Singraber