Dear Prof. Blaha
Thank you very much for your reply . I actually have done a mistake (due to my
lack of understanding) in the job files. My calculation is spin polarized and I
had both
x_lapw dstart -p and x_lapw dstart -up -p/ x_lapw dstart -dn -p enabled. I
changed it and now my
Respected Prof. Blaha,
Thank you for your patient and earnest explanation. I get it. A wonderful
explanation??
Best wishes !
Yifan Ding (Ph.D candidate)
Institute of Physics, Chinese Academy of Sciences (CAS)
Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing
100190
Rather than removing the Broyden files, an alternative is to inject a Pratt
step. To do this, look at the values of the GREED (i.e. grep :MIX case.scf)
and chose a moderately small number, e.g. 0.025. Then do "echo 0.025 >
.pratt". This injects a single step without losing the memory.
For
WIEN2k is an "ab initio" method. You cannot assign a certain number of
VALENCE electrons to a specific atom. Only core electrons are specific
to an atom and its occupation can be constraint.
The term "charge transfer insulator" describes a situation if the CBM
and VBM has states on different
I don't know from where you have this recipe, but it does not work. From
a non-spinpolarized calc. you cannot go to a spin-polarized solution.
For difficult spin-polarized calculations you may need more than the 40
default iterations. Continue and specify more iterations (-i 80 or more).
Hello wien users
When we encounter a problem of converge in a spin polarized calculation
there is a solution which states that we do a non spin polarized
calculation which is known with its faster convergence and using the new
densities as starting densities for a new spin polarized calculation.
Thanks Pr Blaha for the script and I will try it
Best regards
--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
Algeria
Tel: +213(0)561861963 - Algeria
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Respected Prof. Blaha,
Thanks for your detailed explation. The method I followed in the core-EELS
calculation is consistent with what you said, setting core hole, adding
electrons to background charge, etc. However, if I simply remove one oxygen 2p
electron and simply add one electron in Cu
>2) Slaters transistion state is a well known concept to calculate the
>XPS binding energy of a core state, where you would remove the excited
>electron from the system (it comes out and goes to the detector). It has
>NOTHING to do in EELS , where the excited electron stays in the system
>(except
We can only "guess".
You calculations gave the first error in a dstart step.
What says dstart.error
It looks as if you do not have a full initialization in these
directories. And remember, dstart needs not only *in* files, but also
case.rsp/up/dn from x lstart
On 11/15/19 4:18 PM,
Write a shell script, which is very simple:
#!/bin/tcsh -f
foreach i (0.0 0.5 1.0 1.5 2.0 2.5)
runfsm -m $i
save moment_$i
end
On 11/15/19 3:28 PM, Abderrahmane Reggad wrote:
Thanks Pr Blaha for your answer and now I have another question
Is there a possibility to do one
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