Convergence criteria text output
from gpaw import GPAW, PW
from ase.build import bulk
atoms = bulk('Si')
atoms.calc = GPAW(mode=PW(400),
kpts={'size' : (2,2,2)},
xc='PBE',
convergence={'energy': 1e-8,'bands':100},
nbands=120)
atoms.get_potential_energy()
Number of bands to converge is not displayed at convergence criteria section of the text output. In addition, it shows per valence electron
, which is not true in this case.
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 1e-08 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Bands to converge is displayed somewhere below.
Number of valence electrons: 8
Bands to converge: 100
Should
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
be Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / band to converge
,
and in addition add the number of bands to converge to Convergence criteria section.
Also, why is unit of absolute eigenstate change eV^2, should it be absolute square change?