We use a gradient dependent KT value (finite electronic temperature)

The value of kT gets progressively lower during the optimization


For two optimizers we do 3 steps and they do not converge. Yet the last single point should be done at KTlow=0.001

kT series for optimizer: Quasi-Newton
0.010000
0.007196
0.005094
0.002040
0.001000
0.001000
(the last kT should be 0.001)


scf converge serie for optimizer: Quasi-Newton
1.0E-03
1.0E-06
1.0E-06
1.0E-06
1.0E-06

kT series for optimizer: FIRE
0.010000
0.010000
0.010000
0.009000
0.007105
0.004077
0.001000
(the last kT should be 0.001)


scf converge serie for optimizer: FIRE
1.0E-03
1.0E-06
1.0E-06
1.0E-06
1.0E-06
1.0E-06