Thanks again Dr Gavin
* I see that the procedure in w2web is different from that of terminal
* I couldn't understand why
use x lapw1 -band -dn -orb when up is selected
and
use x lapw1 -band -up -orb when dn is selected
* Do we make one plot for both spins or one plot for every spin?
Best r
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
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
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:
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,
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
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
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 )
87 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane
Reggad [jazai...@gmail.com]
Gesendet: Montag, 16. Januar 2017 13:40
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] How to calculate Band structure and DOS by the onsite
hybrid method
Thank
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
In a terminal ($ is a bash shell):
$ x -h lapw1 | tail -1
x lapw1 [-c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only
-nmr -scratch dir]
$ x -h spaghetti | tail -1
x spaghetti [-up/-dn -so -p -hf -enefile]
Using "x -h PROGRAMNAME" above, the -eece flag is not given as a valid
opt
Hello again
I have found the procedure for DFT+U and I have deduct that for onsite
hybrid as follows and I want to know if it's correct:
- *Band Structure*
1. copy case.klist (case= hcp,fcc,bcc,sc)
2. copy case.insp and enter the value of Efermi in case.scf2
3. verify Emin Emax (-
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