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

[Yuelin Li]

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
>