EIGENVALUE file: What are these numbers?
Posted: Mon May 01, 2006 8:43 am
Hello,
Step by step I try to understand the in/output files of VASP.
The guidebook says about the EIGENVALUE file:
As an exercise, I have simulated the CO molecule from the on-line
workshop/notes, which produces this EIGENVALUE file:
Now, I think the two columns of the last 10 lines are the 10
eigenvalues of the system (I suppose I understand that
part correctly). But all the other numbers above do not make sense
at all to me. Can someone help me understand this data?
Thank you.
Rob.
Step by step I try to understand the in/output files of VASP.
The guidebook says about the EIGENVALUE file:
Code: Select all
The file EIGENVALUE contains the Kohn-Sham-eigenvalues
for all k-points, at the end of the simulation. For dynamic simulation
(IBRION=0) the eigenvalues on the file are usually that one predicted
for the next step: i.e. the file is compatible with CONTCAR.
For static calculations and relaxations (IBRION=-1,1,2) the eigenvalues
are the solution of KS-equations for the last step.
workshop/notes, which produces this EIGENVALUE file:
Code: Select all
2 2 5 1
0.2560000E+03 0.8000000E-09 0.8000000E-09 0.8000000E-09 0.5000000E-15
1.000000000000000E-004
CAR
CO in a box
10 1 10
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
1 -28.9436
2 -13.7661
3 -11.4387
4 -11.4387
5 -8.7734
6 -1.8803
7 -1.8803
8 -0.3114
9 1.6888
10 1.8239
eigenvalues of the system (I suppose I understand that
part correctly). But all the other numbers above do not make sense
at all to me. Can someone help me understand this data?
Thank you.
Rob.