[Re:06] how to calculate LMD energy

Posted on : March 31, 2017 (Fri) 01:45:12

by Karima

Hello Hitoshi,

Thank you for the answers, really you helped me a lot and I have other questions;
1-Is the energy in the <out> file in Rydberg?
2-Can we calculate the energy in the LMD phase of a semiconductor because I have read that this method is used only for metals
3-for the materials KMnF3 I created two files KMnF3-LMD.fmg so which is corect:
File 1
../data/KMnF3 1 2 3
../data/KMnF3_LMD 1 2 -2 3
File 2
../data/KMnF3 1
../data/KMnF3_LMD 1 -1
Knowing that the magnetic atom is Mn and its position in the input file is 2
thank you in advance