[Wien] How to calculate Band structure and DOS by the onsite hybrid method

[Gavin Abo]

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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