[Pw_forum] Relaxation doesn't converge

[Pablo Aguado]

Dear Paolo,

>
> are you really sure that all convergence criteria are satisfied?
>

All I can say is that it seems to be converged. My criteria are:

etot_conv_thr = 1.0D-4 (default)
forc_conv_thr = 1.0d-3
press_conv_thr = 1.0d0
cell_dofree = 'z'

And at a given dynamic step get:

Energy difference with respect to the previous step = 4e-7 Ry
Forces acting on atoms (Ry/au):

    atom   1 type  1   force =     0.00000000    0.00000000    0.00085679
    atom   2 type  2   force =     0.00000000    0.00000000   -0.00001779
    atom   3 type  3   force =     0.00000000    0.00000000   -0.00024617
    atom   4 type  3   force =     0.00000000    0.00000000   -0.00034665
    atom   5 type  3   force =     0.00000000    0.00000000   -0.00024617

    Total force =     0.000988     Total SCF correction =     0.000002

         total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.84
 -0.00001150   0.00000000   0.00000000         -1.69      0.00      0.00
  0.00000000  -0.00001150   0.00000000          0.00     -1.69      0.00
  0.00000000   0.00000000   0.00000591          0.00      0.00      0.87

And the code keeps running.

Pablo

--
Pablo Aguado-Puente
Universidad de Cantabria
Spain