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
option for lapw1 and spaghetti.
In w2web, with spin polarized and eece checked under Execution->run SCF,
the Tasks->Bandstructure gives with Spin UP selected:
create case.klist_band
x lapw1 -band -up -orb (orb boxes are unchecked, but they can be
manually checked [1])
x lapw1 -band -dn -orb (the -c flag should be dropped so that it can be
automatically detected [2])
edit case.insp (insert EF value into the file)
x spaghetti -up
[1]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00815.html
[2]
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html
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 (-3.5 3.5)in the files case.in1(c), case.klist
4. x lapw1(c) -band -up -eece
5. x lapw1(c) -band -dn -eece
6. x spaghetti (-c) -up -eece
7. x spaghetti (-c) -dn -eece
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