<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><div>Hi</div><div>I 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?</div><div><br></div><div><br></div><div><br></div><div>======</div><div>total cpu time spent up to now is 8119.0 secs<br><br> total energy = -16045.57783278 Ry<br> Harris-Foulkes estimate = -16045.57783128 Ry<br> estimated scf accuracy < 0.00000207 Ry<br><br> total magnetization = -0.01 Bohr mag/cell<br> absolute magnetization = 79.80 Bohr mag/cell<br><br> iteration #164 ecut= 140.00 Ry beta=0.01<br> Davidson diagonalization with overlap<br> ethr = 3.21E-10, avg # of iterations = 2.0<br><br> total cpu time spent up to now is 8138.3 secs<br><br> total energy = -16045.57783497 Ry<br> Harris-Foulkes estimate = -16045.57783360 Ry<br> estimated scf accuracy < 0.00000201 Ry<br><br> total magnetization = -0.01 Bohr mag/cell<br> absolute magnetization = 79.80 Bohr mag/cell<br><br> iteration #165 ecut= 140.00 Ry beta=0.01<br> Davidson diagonalization with overlap<br> ethr = 3.21E-10, avg # of iterations = 2.0<br><br>=================================</div><br></div></div></body></html>