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

[Nichols A. Romero]

Yuelin,

You have a periodic system with a net charge = 1. Is this what you want?
I am not sure that its possible to converge this for anything but
a finite system. I think this maybe your biggest problem. Try removing
the charge keyword and seeing if it converges.

Also, I recommend using the default eigensolver.




----- Original Message -----
> 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])
> 
> ------------------------------------------------------------------------
> 
> 
> _______________________________________________
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> gpaw-users at listserv.fysik.dtu.dk
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-- 
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441