-------- Informations at step = 53 ------------
Optimization Method = CG
Total Energy = -94.0112708604
Real energy change = -0.0000036472
Decrease in energy = YES
Used time = 343.953
Convergence check :
Max. step size = 0.0006162087
Conv. limit for step size = 0.0010000000
Convergence in step size = YES
RMS step size = 0.0002737159
Conv. limit for RMS step = 0.0010000000
Convergence in RMS step = YES
Max. gradient = 0.0005305121
Conv. limit for gradients = 0.0010000000
Conv. in gradients = YES
RMS gradient = 0.0002356500
Conv. limit for RMS grad. = 0.0010000000
Conv. in RMS gradients = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
Number of electrons: 68
Number of occupied orbitals: 34
Number of molecular orbitals: 34
Number of orbital functions: 232
Number of independent orbital functions: 232
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Pulay/Diag. 0.50E+00 3.7 0.00001087 -94.0112708604 -9.40E+01
2 Pulay/Diag. 0.50E+00 4.7 0.00001294 -94.0112951749 -2.43E-05
3 Pulay/Diag. 0.50E+00 4.3 0.00000783 -94.0112680643 2.71E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -67.9999999983 0.0000000017
Core density on regular grids: 68.0000000001 0.0000000001
Total charge density on r-space grids: 0.0000000017
Total charge density g-space grids: 0.0000000017
Overlap energy of the core charge distribution: 0.00000565490189
Self energy of the core charge distribution: -223.82607238936723
Core Hamiltonian energy: 69.37181702794591
Hartree energy: 89.86177654697752
Exchange-correlation energy: -29.41879490480421
Total energy: -94.01126806434611
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -94.011268064346112
Now my question is:
Which total energy i have to use for my data?and why this two total energy that with yellow color is different?
Thanks in advance.