[Wien] question

[Gavin Abo]

Do you have this:

username at computername:~/wiendata/test$ run_lapw -orb -dm
hup: Command not found.
ERROR: option -orb does not exist !
ERROR: option -dm does not exist !

As was posted recently, a non-spin polarized calculation (run_lapw) does 
not have -orb [1].

For DFT+U, you have to use either "runsp_lapw -orb" or "runsp_c_lapw 
-orb" [2].  It says exactly that in the WIEN2k 17.1 usersguide [3] in 
section "4.5.6 Orbital potentials" on page 47 were it has:

/Note, you must run spin-polarized in order to use orbital potentials./

Also, "runsp_c_lapw -h" for example gives:

-dm   ->    calculate the density matrix (when -so is set, but -orb is not)

So based on the description, -dm could be used if doing DFT+SO:

runsp_c_lapw -so -dm

but "runsp_c_lapw -so -orb -dm" and "runsp_c_lapw -orb -dm" should be 
incorrect and just "runsp_c_lapw -so -orb" (DFT+SO+U) and "runsp_c_lapw 
-orb", respectively.

[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16072.html
[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11670.html
[3] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

On 7/14/2017 8:10 AM, Dj Fati wrote:
> Could you please suggest an answer to my question
> When i do a calculation on the method GGA+U it gives me error 
> option-orb does not exixt
> option- dm does not exist
> thanks
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