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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