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
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
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