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

[Mathias Ljungberg]

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])
>>
>> ------------------------------------------------------------------------
>>
>>
>> _______________________________________________
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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
>
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