In addition to Xaviers comments:
Yes, if you have eg. 2 oxygen atoms in your structure, the differences
in the core energies should reflect pretty well the experimentally
measurable core-level shifts.
If you want to calculate the core energies better you can use
a) Slater's transition state
b)
I'm not sure about this, but expect that you would need to to
spin-polarized setup
break all symmetry (have a full k-mesh and in particular NO inversion
symmetry
I'd expect than you could see that kx and -kx vectors have different spins.
In regular calculations, WIEN2k always averages over all
/20080917/1aab1019/attachment.html
As I said in my previous mail:
A paramagnetic state of a 4f compound does NOT mean that one should do a
unpolarized calculation.
Even in the paramagnetic case, one has local moments on each Gd site, but
they are no longer long range ordered, but randomly oriented, thus there
is no net
Metallic W does NOT obey the atomic rules, since the 5d electrons are very
delocalized ...
Check with an element which has d-electrons as semicore-states. There
you should see a nice 3/2 / 5/2 splitting.
Md. Fhokrul Islam schrieb:
Dear Prof Blaha,
Thank you very much for your
Under host nodes for w2web it says: URL including http(s) and port to
host-nodes, so I specified
http://node.chemie.uni-mainz.de,
Sure, for w2web you need an URL, but not for ssh.
ssh node is working without password, as is needed.
Does it open a new window on your screen or does it stay
No new window is opened upon the ssh command.
ssh node lapw1 lapw1.def results in LAPW1 - Error. The lapw1.error file reads
'INILPW' - can't open unit: 18
'INILPW' -filename: test.vsp
'INILPW' - status: old form: formatted
'LAPW1' - INILPW aborted unsuccessfully.
Sorry, my fault. One hase to change into the proper dir.
ssh node cd /dir/subdir/workingdir ; lapw1 lapw1.def
ssh node lapw1 lapw1.def results in LAPW1 - Error. The lapw1.error file
reads
'INILPW' - can't open unit: 18
'INILPW' -filename: test.vsp
'INILPW' - status:
It should be EF. I think experimentally binding energies in XPS are given with
respect
to EF=0.
The difference between EF and E_vacuum (i.e. the potential VZERO in the
middle of
a slab) gives the work function.
Laurence Marks schrieb:
EF of E_vacuum for the comparison?
On Wed, Sep 17, 2008 at
Now we start mixing up things (and probably many different test runs
on your side).
You said you can run without parallelization ?
in such a case you MUST be able to run x lapw1 (or,
once you have lapw1.def created by the first x lapw1 call),
lapw1 lapw1.def
the error message is quite
And for an insulator when the extra 1/2 (or 1) electron goes into the
conduction band and E_F changes?
On Wed, Sep 17, 2008 at 7:20 AM, Peter Blaha
pblaha at theochem.tuwien.ac.at wrote:
It should be EF. I think experimentally binding energies in XPS are given
with respect
to EF=0.
The
At 14:20 17/09/2008, you wrote:
It should be EF. I think experimentally binding energies in XPS are
given with respect
to EF=0.
Yes, but the experimental energy scale is often calibrated by
considering the C 1s peak (fixed at about 285 eV). This peak is used
because of the carbon contamination
Good point, we do use the C 1s peak for calibration.
On Wed, Sep 17, 2008 at 8:56 AM, Pierre-Emmanuel Lippens
lippens at univ-montp2.fr wrote:
At 14:20 17/09/2008, you wrote:
It should be EF. I think experimentally binding energies in XPS are
given with respect
to EF=0.
Yes, but the
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