[Pw_forum] SCF Convergence Criteria

[David Foster]

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 <paulatz at gmail.com> 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" <davidfoster751 at yahoo.com> 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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