[Pw_forum] What happens at REALLY large ectuwfc?

[Brad Malone]

>are you using the latest cvs version? apparently there is a problem
>with the new symmetrization algorithm that will be fixed ASAP.

The results I posted are from espresso-4.0.5, although I originally saw this
problem with espresso-4.1.1 in a different system (AlAs on a 2x2x2 shifted
grid).

As for what Lorenzo said, it makes sense with what I'm seeing. The energy
breakdowns for the 200 Ry and the 2000 Ry cases are shown below:

For 200 Ry:
--------------------------------
!    total energy              =   -14.59208467 Ry
     Harris-Foulkes estimate   =   -14.59208467 Ry
     estimated scf accuracy    <        3.9E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     5.58227319 Ry
     hartree contribution      =     1.67255719 Ry
     xc contribution           =    -5.04795028 Ry
     ewald contribution        =   -16.79896478 Ry
     Fock energy 1             =     0.00000000 Ry
     Fock energy 2             =     0.00000000 Ry
     Half Fock energy 2        =     0.00000000 Ry
-------------------------
For 2000 Ry:
-------------------------
!    total energy              =   -14.11008918 Ry
     Harris-Foulkes estimate   =   -14.11008918 Ry
     estimated scf accuracy    <        1.0E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     6.07256114 Ry
     hartree contribution      =     1.58024935 Ry
     xc contribution           =    -4.96393489 Ry
     ewald contribution        =   -16.79896478 Ry
     Fock energy 1             =     0.00000000 Ry
     Fock energy 2             =     0.00000000 Ry
     Half Fock energy 2        =     0.00000000 Ry
-------------------

So you can see the one-electron contribution going up and the hartree
contribution going down as Lorenzo as argued.

Brad
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