[Wien] SOC and U calculation

[Muhammad Sajjad]

Dear users I am intended to perform FM+U+SOC calculation for Ca2CoSiO7. The
step that I understood to perform for such calculations are:
1. run simple SCF with LDA using spin polarized calculations
2. save and run initso_lapw
it asks about magnetization direction, Emax value, add RLO for NONE/ ALL/
CHOOSE elements, spin-polarized case, selection of new structure for SO,
Number of kpoints.
3. Import .inorb and .indm from SRC_templates for LDA+U calculation and
edit them by requirement.
4. Finally use command runsp_lapw -p -so -orb -cc 0.0001 -ec 0.0001 -NI.

My queries are:
a. Is it the right approach for the mentioned calculation?
b. In second step, can we change magnetization direction? how much Emax
should be increased (default value is 5 Ry)? Which option is correct for
adding RLO? do we need to increase kpoints (before it was 200 for simple
scf)?
c. Is there any way (like in mBJ we run init_mbj_lapw that imports
inm_vresp files and makes changes) to import .inorb and .indm file by
command line?

d. Is the final command correct? and if someone wants to use GGA+U then
simply it is required to run simple SCF by GGA and then apply U or any
other method?



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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