Hi Lorenzo,Yes, I am doing relaxation. Thank you. My system has f-electron, and
is very hard to be converged. So, I think I should change upscale to 1. Thank
you again.
Regards
David
On Wednesday, December 6, 2017, 9:27:09 PM GMT+3:30, Lorenzo Paulatto
<[email protected]> wrote:
Are you doing a relax calculation? If yes, check the upscale parameter in the
doc
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On Dec 6, 2017 18:28, "David Foster" <[email protected]> wrote:
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
============================== ===
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