HiI have set "Conv_Thr" to 1.0D-5 in my calculation. As you see follow, the
estimated scf change is less than 10^(-5) but it has not been converged!!! Is
there any criteria for SCF convergence in the code which has not been
documented in the manual?
======total cpu time spent up to now is 8119.0 secs
total energy = -16045.57783278 Ry
Harris-Foulkes estimate = -16045.57783128 Ry
estimated scf accuracy < 0.00000207 Ry
total magnetization = -0.01 Bohr mag/cell
absolute magnetization = 79.80 Bohr mag/cell
iteration #164 ecut= 140.00 Ry beta=0.01
Davidson diagonalization with overlap
ethr = 3.21E-10, avg # of iterations = 2.0
total cpu time spent up to now is 8138.3 secs
total energy = -16045.57783497 Ry
Harris-Foulkes estimate = -16045.57783360 Ry
estimated scf accuracy < 0.00000201 Ry
total magnetization = -0.01 Bohr mag/cell
absolute magnetization = 79.80 Bohr mag/cell
iteration #165 ecut= 140.00 Ry beta=0.01
Davidson diagonalization with overlap
ethr = 3.21E-10, avg # of iterations = 2.0
=================================
Regards
David
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