[gpaw-users] : gpaw.KohnShamConvergenceError: Did not converge!

[Yuelin Li]

Hi,

in the past few days I was struggling with this problem on the following 
calculation.

The problem is whatever I try, it always fail to converge as long as I 
include the core hole state, the things I tried include
- nbands up to 120
- using done to 0.1
- both eigensolvers
- all 3 elements
- room temperature
- xc='LDA', etc

I wonder what else can still be done?

Please help,

thanks

Yuelin

----------------------------------------------------------------
from math import pi, cos, sin
from ase import Atoms
from gpaw import GPAW, FermiDirac

t = pi / 180 * 104.51
a = 3.937
d = a /2
atoms = Atoms(symbols='CaMnO3',
                 positions=[(d, d, d),(0, 0, 0),(d, 0, 0),(0, d, 0),(0, 
0, d)],
                 cell=(a,a,a),pbc=(1,1,1))
atoms.center()

calc2 = GPAW(nbands=36,
              h=0.18,
              txt='CMO_exc.txt',
              xc='PBE',
              charge=1,
              spinpol=True,
              eigensolver='cg',
              occupations=FermiDirac(0.00, fixmagmom=True),
              mixer=MixerSum(0.05,5,weight=100),
              setups={2: 'fch1s'})
atoms[2].magmom = 1
atoms.set_calculator(calc2)
e2 = calc2.get_reference_energy()
--------------------------------------------------------------------

The core holes are generated using

--------------------------------------------------------------------
import os

from gpaw import Calculator
from gpaw.atom.generator import Generator
from gpaw.atom.generator import parameters

# Generate setups with 0.5, 1.0, 0.0 core holes in 1s
elements = ['Mn', 'O']
coreholes = [0.5, 1.0, 0.0]
names = ['hch1s', 'fch1s', 'xes1s']
functionals = ['LDA', 'PBE']

for el in elements:

   for name, ch in zip(names, coreholes):

     for funct in functionals:

         g = Generator(el, scalarrel=True, xcname=funct,
                       corehole=(1, 0, ch), nofiles=True)

         g.run(name=name, **parameters[el])
--------------------------------------------------------------------
and
--------------------------------------------------------------------
from gpaw import Calculator
from gpaw.atom.generator import Generator
from gpaw.atom.generator import parameters

# Generate setups with 0.5, 1.0, 0.0 core holes in 1s
elements = ['Ca']
coreholes = [0.5, 1.0, 0.0]
names = ['hch1s', 'fch1s', 'xes1s']
functionals = ['LDA', 'PBE']

for el in elements:

   for name, ch in zip(names, coreholes):

     for funct in functionals:

         g = Generator(el, scalarrel=True, xcname=funct,
                       corehole=(1, 0, ch), nofiles=True)

         g.run(name=name, empty_states='3d',**parameters[el])

------------------------------------------------------------------------