question on FeO_NC.dat input file |
- Date: 2013/03/25 17:15
- Name: sanjeev
<snarooka@yahoo.com>
- Dear all user,
I have some confusion in the FeO_NC.dat input files. I am using openmx3.5
<Atoms.SpeciesAndCoordinates # Unit=AU
1 Fe 0.0000 0.000 0.000 9.0 5.0 120.01 60.0 127.45 61.78 0 off
2 Fe 4.0725 4.0725 0.000 5.0 9.0 120.01 60.0 52.55 241.78 0 off
3 O 4.0725 0.000 0.000 3.0 3.0 0.01 0.0 0.01 0.0 0 off
4 O 4.0725 4.0725 4.0725 3.0 3.0 0.01 0.0 0.01 0.0 0 off
Atoms.SpeciesAndCoordinates>
Q-1in above specification which is part of the said input file, how the value of sixth and seven column is defined (9.0 and 5.0) what are the strategy of taking these value in
this manner instead of taking 7.0 and 7.0. Then again why in second row it is taking
as 5.0 and 9.0.
Q-2. what will happen to these value if there will be four Fe atoms intead of Two.
Q-3. what is the procedure of defining Euler angle, theta and phi of the magnetic field
for the spin and orbital magnetic moments. How to choose these value for a new system.
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