[Re:02] magnetization calculation for LaFeO3

Posted on : October 11, 2021 (Mon) 17:22:25

by Hong Jian Zhao

Dear Dr. Hitoshi GOMI,
Thanks a lot for your suggestions. Using the fractional coordinates, it seems that the calculation is improved. Now I have got the magnetic moment of ~ 16.2374 uB (still smaller than 20 uB, but much better than 0).
Now I am confused by two aspects. First, after giving coordinates as
0.990619004a 0.038259000b 0.250000000c La
0.009380996a 0.961740971b 0.750000000c La
0.490619004a 0.461741000b 0.750000000c La
0.509380996a 0.538259029b 0.250000000c La
0.500000000a 0.000000000b 0.000000000c Fe
0.000000000a 0.500000000b 0.000000000c Fe
0.500000000a 0.000000000b 0.500000000c Fe
0.000000000a 0.500000000b 0.500000000c Fe
0.212594002a 0.212025002b 0.546275020c O
0.787405968a 0.787975013b 0.453724980c O
0.712594032a 0.287975013b 0.453724980c O
0.287405998a 0.712024987b 0.546275020c O
0.787405968a 0.787975013b 0.046275020c O
0.212594002a 0.212025002b 0.953724980c O
0.287405998a 0.712024987b 0.953724980c O
0.712594032a 0.287975013b 0.046275020c O
0.586120009a 0.021734999b 0.750000000c O
0.413879991a 0.978264987b 0.250000000c O
0.086120009a 0.478264987b 0.250000000c O
0.913879991a 0.521735013b 0.750000000c O

I got the following output:
atoms in the unit cell
position= 0.99061900 0.03866837 0.35470250 type=La
position= 0.00938100 0.97203160 1.06410750 type=La
position= 0.49061900 0.46668163 1.06410750 type=La
position= 0.50938100 0.54401840 0.35470250 type=La
position= 0.50000000 0.00000000 0.00000000 type=Fe
position= 0.00000000 0.50535000 0.00000000 type=Fe
position= 0.50000000 0.00000000 0.70940500 type=Fe
position= 0.00000000 0.50535000 0.70940500 type=Fe
position= 0.21259400 0.21429367 0.77506046 type=O
position= 0.78740597 0.79640635 0.64374954 type=O
position= 0.71259403 0.29105635 0.64374954 type=O
position= 0.28740600 0.71964365 0.77506046 type=O
position= 0.78740597 0.79640635 0.06565546 type=O
position= 0.21259400 0.21429367 1.35315454 type=O
position= 0.28740600 0.71964365 1.35315454 type=O
position= 0.71259403 0.29105635 0.06565546 type=O
position= 0.58612001 0.02196756 1.06410750 type=O
position= 0.41387999 0.98873242 0.35470250 type=O
position= 0.08612001 0.48338242 0.35470250 type=O
position= 0.91387999 0.52731758 1.06410750 type=O
It still seems that the position is not correct. For example, the lattice parameter a is 10.582, while the coordinates in the input and output do not coincide with each other.

Second, what should the input "ewidth" be?
For example, I have a system with the density of state as:

__core state (e1 to e2)__valence state (e3 to e4)__fermilevel e5___conduction state (e6 to e7)___
Should I input the ewidte as e5-e3, or e7-e3?
Many thanks for your help.