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

[Nichols A. Romero]

Yuelin,

Can you try without spin polarization altogether? Will that converge?

----- Original Message -----
> Thanks for offering the help.
> 
> To clarify,
> - For a periodic system I should not specify charge?
> - The charge should actually be the opposite of the charge of the
> system?
> 
> In any case, I did try GPAW with no option but the core hole like
> GPAW(setups={2: 'fch1s'}), as well as charge =-1, all reaches the same
> convergence problem.
> 
> What to do next? Thanks.
> 
> Yuelin
> 
> 
> On 11/19/2010 6:59 PM, Mathias Ljungberg wrote:
> > Hi Yuelin,
> >
> > I think you want to put charge=-1, with the core hole you will get a
> > neutral system
> >
> > Mathias
> >
> >
> > On Nov 20, 2010, at 12:50 AM, Nichols A. Romero wrote:
> >
> >> 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])
> >>>
> >>> ------------------------------------------------------------------------
> >>>
> >>>
> >>> _______________________________________________
> >>> gpaw-users mailing list
> >>> gpaw-users at listserv.fysik.dtu.dk
> >>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >>
> >> --
> >> 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
> >>
> >> _______________________________________________
> >> gpaw-users mailing list
> >> gpaw-users at listserv.fysik.dtu.dk
> >> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >

-- 
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