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

[Jens Jørgen Mortensen]

On Mon, 2010-11-22 at 16:36 -0600, Yuelin Li wrote:
> Nic,
> 
> I am pretty sure I tried, then I tried again after seeing you email, and 
> there is no luck. here is the python script

You are doing a gamma-point calculation with a *very* small grid
spacing.  It works fine for me if I use kpts=(2,2,2) and h=0.2.

You may want to do the calculation in a bigger cell so that the
core-holes are more separated.

Jens Jørgen

> -----------------------
> from gpaw import setup_paths
> setup_paths.insert(0, '.')
> 
> 
> from math import pi, cos, sin
> from ase import Atoms
> from gpaw import GPAW, FermiDirac
> 
> 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))
> 
> calc3 = GPAW(nbands=36,h=0.1,setups={2: 'fch1s'})
> 
> atoms.set_calculator(calc3)
> 
> e2 = atoms.get_potential_energy() + calc3.get_reference_energy()
> 
> print 'Energy difference' , e2 - e1
> 
> -----------------------
> 
> And here is the error message,
> -----------------------------------
> Traceback (most recent call last):
>    File "xas2a.py", line 19, in <module>
>      e2 = atoms.get_potential_energy() + calc3.get_reference_energy()
>    File "/soft/ase/ase-3.4.1/ase/atoms.py", line 494, in 
> get_potential_energy
>      return self.calc.get_potential_energy(self)
>    File "/soft/gpaw/gpaw-0.7.2/gpaw/aseinterface.py", line 32, in 
> get_potential_energy
>      self.calculate(atoms, converge=True)
>    File "/soft/gpaw/gpaw-0.7.2/gpaw/paw.py", line 279, in calculate
>      raise KohnShamConvergenceError('Did not converge!')
> gpaw.KohnShamConvergenceError: Did not converge!
> 
> 
> 
> 
> Ph. D
> Advanced Photon Source, Argonne National Laboratory
> 630 252 7863
> http://sector7.xor.aps.anl.gov/~ylli/
> 
> On 11/22/2010 1:28 PM, Nichols A. Romero wrote:
> > 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
> >>>
> >
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users