[QE-users] did the meaning of conv_thr change in pwscf 6.5?

[Christoph Wolf]

Dear all,

I am seeing something funny after running a calculation with pw.x conv_thr
6.5. I have set

 conv_thr=1.d-9,

but in my calculation I see that estimated scf accuracy has been less than
1E-10 for over 30 SCF cycles - is this a glitch of did something change in
the new version of PWSCF?

Output is below.

Thanks to everyone in advance for your help!

Chr



     iteration # 53     ecut=    60.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    13875.7 secs

     total energy              =   -5600.43903139 Ry
     Harris-Foulkes estimate   =   -5600.43903139 Ry
     estimated scf accuracy    <          2.0E-11 Ry

     total magnetization       =     3.19 Bohr mag/cell
     absolute magnetization    =     3.30 Bohr mag/cell

    .....
     iteration # 56     ecut=    60.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    13922.9 secs

     total energy              =   -5600.43903139 Ry
     Harris-Foulkes estimate   =   -5600.43903139 Ry
     estimated scf accuracy    <          2.2E-11 Ry
...
     iteration # 84     ecut=    60.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  8.0

     total cpu time spent up to now is    14363.4 secs

     total energy              =   -5600.43903120 Ry
     Harris-Foulkes estimate   =   -5600.43903132 Ry
     estimated scf accuracy    <          2.1E-11 Ry

     total magnetization       =     3.19 Bohr mag/cell
     absolute magnetization    =     3.30 Bohr mag/cell

....




-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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