Peter,
Thank you very much for your help.
Together with the large P-s charge in :EPL it tells you, that you should
lower the P-s parameter in case.in1 to -1.34
Whether one sets in addition a second l=0 Eparameter in case.in1 depends
on
the E-separation between these EPL and EPH values,
The energies for P-s would be too close together for such a small
sphere. Either remove the second l=0 line or leave it high up.
NEC01,2,3 are the integrals of the new, old and mixed densities.
The new density is commonly a bit smaller, since some core-leakage
almost always occurs. It gets
Peter,
Thank you very much.
In case.scf2 you can find under the line :EPH and :EPL
the mean energy of the P-s states. If they are not close to -0.73
(thats where you expand P-s), change the corresponding input value.
For P-s, :EPL and :EPH are -1.34 and -0.43, mean of -0.89, fairly close
There is a misunderstanding: No, don't take a mean energy.
Check also the corresponding charge. When it is large, it is a major
component and needs an energy parameter close to this energy.
In case.scf2 you can find under the line :EPH and :EPL
the mean energy of the P-s states. If they are
I think you have solved the problem very well.
Due to the small P sphere and the fact, that P-s states are relatively
high in energy, the two linearization energies must be quite well
separated. (An alternative would have been to simply remove the second
l=0 line for P and change to 3 lines
Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is
a problem?
WIEN2k_14.2 (Release 15/10/2014)
Quad-Core AMD Opteron(tm) Processor 2378
Linux cluster
Intel 11.1 compilers with mkl.
The purpose of my computation is to compare predicted XPS spectra for Al 2p
electon
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