**The meaning of Rn in HS.out** |
- Date: 2021/05/17 03:13
- Name:
**Mao**
<sumao@fudan.edu.cn>
- Dear OpenMX users,
I was trying to obtain the Hamiltonian and overlap matrices from HS.out file:
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Kohn-Sham Hamiltonian spin=0 global index=1 local index=0 (global=1, Rn=0) -0.7756858 -0.0000098 -0.0000170 0.0129204 -0.0000098 -0.5499314 -0.0000408 0.0000002 -0.0000170 -0.0000408 -0.5499785 0.0000003 0.0129204 0.0000002 0.0000003 -0.3109040 global index=1 local index=1 (global=1, Rn=203) ...
**********
I use s1p1 orbitals for the calculation, therefore each pair corresponds to a 4 * 4 matrix.
My question is, how can I get the real-space distance of each atom pair?
As written in 'analysis_example.c", the global index denotes the atom number in the unit cell, and Rn denotes the cell index. I was confused by the value of Rn, since a vector for the cell index is expected, i.e., Rn = (-1, 2, 0) as in the *.HWR file.
It seems like the cell index vector (l, m, n) are given by atv_ijk[Rn]. However, I couldn't find the "atv_ijk[Rn]" data in the output files.
Any comments will be appreciated!
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