[Pw_forum] SCF not stop when it reaches the default conv_thr

[Yong Jiang]

Dear All,

This is a question about conv_thr:

I use the default value for conv_thr (default = 1.D-6)in my supercell 
(including 32 Ni atoms). Why the scf calculation is still running when it 
reaches ethr = 6.39E-07 since interation #22 (pls see below)?

----------------------------------
     iteration # 21     ecut=    27.00 ryd     beta=0.30
     Conjugate-gradient style diagonalization
     ethr =  1.52E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is  31997.23 secs

     total energy              = -2748.70062200 ryd
     estimated scf accuracy    <     0.00204526 ryd

     total magnetization       =    22.86 Bohr mag/cell
     absolute magnetization    =    26.19 Bohr mag/cell

     iteration # 22     ecut=    27.00 ryd     beta=0.30
     Conjugate-gradient style diagonalization
     ethr =  6.39E-07,  avg # of iterations =  3.1

     total cpu time spent up to now is  33483.75 secs

     total energy              = -2748.68225286 ryd
     estimated scf accuracy    <     0.02254775 ryd

     total magnetization       =    22.86 Bohr mag/cell
     absolute magnetization    =    26.22 Bohr mag/cell

     iteration # 23     ecut=    27.00 ryd     beta=0.30
     Conjugate-gradient style diagonalization
     ethr =  6.39E-07,  avg # of iterations =  3.1

     total cpu time spent up to now is  35054.16 secs

     total energy              = -2748.69429201 ryd
     --More--(98%)
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Thanks very much in advance for your kind help.

Good weekend,

Yong