Thank you Dr Gavin for your ansswer
It's what I am looking for .
What about the formulas of the potentials Pc and Px?
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
___
Thanks Dr Gavin for your answer
- The the -eece flag exists for the script x lapw ( page 58 of the
usetguide (
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ) and I
tried it and it works well.
- Even for spaghetti I have executed the following command and it doesn't
give err
Do you mean x_lapw or x lapw ? Sometimes an underscore makes a difference !
and what was the difference between x lapw1 -eece and x lapw1, when you tried
it ?
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 ha
Did you read and understand
https://en.wikipedia.org/wiki/Local-density_approximation ?
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."
===
I am sorry I have made mistake
The main script x_lapw has a flag " -eece " and the script x lapw1 doesn't
I don't know what's the difference between them
And about the difference between the x lapw1 and x lapw1 -eece commands
lies in the fact that the first is for standard method (gga or lda )
Yes I have read this subject but I am looking the formulas of GGA(PBE)
functional
Dr gavin has given a reference for the formulas for the energy parts but i
am still waiting for the potential parts.
Thank you Dr Gerhard for the effort
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
As you have said, putting -eece after x spaghetti should make no
calculation difference, such that it does no harm (similar to adding
-orb [1]) as the switch currently seems to do nothing for spaghetti,
except for maybe wasting your own time from continually typing those
extra unneeded keystrok
Thank you again Dr Gavin for the answer
Effectively what you have said
The adding of the flag "-eece" doesn't make error but it doesn't make change
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)5618619
Hello again
According to the notes of Elias Assmann (
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ldau.pdf)
the program flow of the EECE method is as follows:
runsp -eece
- lapw0 lapw1 -orb -up,dn
-lapw2 -up,dn
- lcore -up,dn
-lapwdm -up,dn
- lapw2 -eece -up,
The main script x_lapw has a flag " -eece " and the script x lapw1
doesn't
I don't know what's the difference between them
x_lapw is a C shell (csh) [1] script.
Refer to what is given under section "5.1.1 Main execution script (x
_lapw)" on page 60 in the WIEN2k 16.1 usersguide:
Thank you Dr Gavin for the detailed explanation
Can we adopt this procedure for band structure
x lapw1(c) -band -up -orb # eece potential is included by orb
x lapw1(c) -band -dn -orb
x spaghetti (-c) -up
x spaghetti (-c) -dn
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Your procedure looks like it would likely work fine.
However, as I mentioned before [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15331.html
], I would follow the bandstructure steps that w2web gives, which is
most likely the following (as w2web might change them depending o
From what I see at that link, the exchange-correlation energy is given by:
Exc = Ex + Ec (1)
The exchange-correlation potential [
http://susi.theochem.tuwien.ac.at/events/ws2015/Tran-talk_xc.pdf (slide
5) ] is:
Vxc = d(Exc)/d(rho) (2)
Plugging (1) into (2):
Vxc = d(Ex + Ec)/d(rho) (3)
Fro
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