[Re:07] how to calculate LMD energy

Posted on : March 31, 2017 (Fri) 02:43:27

by Hitoshi GOMI

Hello Karima,

> 1-Is the energy in the <out> file in Rydberg?

Yes, the unit is Ry.

> 2-Can we calculate the energy in the LMD phase of a semiconductor

I have never tried the LMD calculation on semiconductor.
Practically speaking, LMD solution could be obtained. But I do not know how realistic it is.

> 3-for the materials KMnF3 I created two files KMnF3-LMD.fmg so which is corect:

I think "File 1" is correct:
../data/KMnF3 1 2 3
../data/KMnF3_LMD 1 2 -2 3

Hitoshi