Hi
Im calculating the dielectric function and Eloss in [0-15 eV] using wien2k
My question is : can I extend my calculation to 30 eV ? And how ?
Thanks in advance
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Dear ben amara imen,
my amateur opinion is that you should be very careful even when using
calculated optical response for energies beyond 10 eV. Bands higher than
several eV above the Fermi level lie in continuum.
Best regards,
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Dear wien2k users
To determine to magnetic ground state among three states , I have made
three calculations for each state .
The problem encontred is to get the convergence for all the case even with
the increade of k points number and the energy convergence criteria.
I have joined the SCF cycl
Hello again
I have deleted the following option of charge extrapolation because with it
the convergence was worst
clmextrapol_lapw
if (-e NiS-afmI-optV_U0-ec1.clmup && ! -z
NiS-afmI-optV_U0-ec1.clmup) then
clmextrapol_lapw -up
clmextrapol_lapw -dn
endif
Best regards
--
Mr:
what is your problem ?
your file tells that all cases are converged within about 10 cycles and in non
of the cases the number of scf cycles was exhausted.
where are those seven numbers coming from, I do not remember that Wien2k has
such an output
and a last time, without knowing your input no on
why ? how ? for what ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Anal
Hello again
When you choose a convergence criterion for energy equal to 0.1 , do
you think it's normal that the scf cycle stops arbitrarily ; onetime stops
when dE= 0.59 and another time stops when dE= 0.23 and so on.
I didn't see such a situation in the previous versions
Best regard
This is nonsense.
From the file on the web, you cannot determine the final convergence.
The numbers you quote are for the last but one iteration, the
convergence test AFTER the last iteration is not printed.
This is printed only in the case.dayfile (but they are overwritten by
default), or yo
I was just in a hurry, to be more precise,
why did you delete those lines ?
How did they influence the convergence ?
what other lines did you change in the script ?
To just delete those lines does not make sense
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the
I think you got that completely wrong
the criterion means that the scf cycle stops when the values are better than
those given in ec and /or cc
it can never stop precisely at the number you give
However, you never told which values you gave and which ones were reached, so
what ?
Ciao
Gerhard
D
Hallo Elias,
thanks for the answers.
Meanwhile I checked, the error does not appear with GNU make 4.0
seems we should update our Cluster a little bit, I have to check which of our
Computers are affected.
Personally I like more to tell make which files I like to have compiled instead
of using an
Thank you Prof Blaha for your answer
1- "From the file on the web, you cannot determine the final convergence"
I haven't been knowing that before and thanks before for this
information and I realize
that's the source of confusion.
2- "The numbers you quote are for the last but one iteration,
Thanks again Dr Fecher for your answers
- it can never stop precisely at the number you give
That's what happened in my case but according to the statement of Prof Blaha
we can't refer to the web screen printing and we have to check the
case.daytime during every cycle
Best regards
--
Mr: A.
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