[gpaw-users] Convergence Criteria

[Jibiao Li]

Hi, GPAW users

I am very puzzled by the changes of convergence criteria of my recent GPAW
calculations. As you may see from my input below, I use the default
criteria. Why the default energy criteria (0.001 eV/e) is lowered to 0.0005
eV/ electron?

...
Convergence Criteria:
Total Energy Change:           0.0005 eV / electron
Integral of Absolute Density Change:    0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
...


Jibiao LI

calc=GPAW(xc='RPBE',
          kpts=(4,4,1),
          spinpol=True,
          usesymm=True,
          stencils=(3,3),
          mixer=MixerSum(nmaxold=5, beta=0.05, weight=100),
          txt=name+'.txt')
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20121211/18ca5723/attachment.html