[gpaw-users] TD Time propagation

[mohamed amin]

Hi all,
I ran the ground state for Jellium sphere of 331 electrons (sodium) and successfully converged. However, when I ran the time propagation I look at the energies of the iterations, it was positive although the ground state energy was -669. Here is the initial iterations as they appear in the output file:

Charge epsilon:  1e-05
Solver:  CSCG
Preconditioner:  None
Propagator:  SICN
States per processor =  185
Delta kick =  [0, 0, 0.005]
TDDFTInducedField: Attached

Starting time:    0.00 as
Time step:        1.00 as

                        Simulation      Total        log10     Iterations:
             Time          time         Energy       Norm      Propagator
iter:   0  00:26:00          0.00     2403.121078       2.5          0
iter:  10  00:27:23       10.00     2403.129281       2.5          9
iter:  20  00:28:48       20.00     2403.145620       2.5          9
iter:  30  00:30:18       30.00     2403.160958       2.5         10
iter:  40  00:31:44       40.00     2403.167316       2.5         10
iter:  50  00:33:14       50.00     2403.161541       2.5         10
iter:  60  00:34:46       60.00     2403.138913       2.5         11
iter:  70  00:36:21       70.00     2403.080083       2.5         11
iter:  80  00:37:52       80.00     2402.935755       2.5         10
iter:  90  00:39:23       90.00     2402.617453       2.5         10

What am I missing?
Thanks


Sincerely,

Muhamed Amin