Do you have this:
username@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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