[gpaw-users] Benzene optimization 'Did not converge'

[Marcin Dulak]

Hi,

On 12/07/12 15:04, qian li wrote:
> Dear Sir or Madam,
>
> I am the new user of GPAW.
> When I optimize the benzene with h=0.20, it is converged. But when I 
> change h from 0.2 to 0.18, it can't  be converged even though I use 
> basis dzp for optimization.
> Does h have some special sensitivity to the box? Should  some other 
> parameters be added in the file to make it converged?
> Thank you very much for your warmhearted help!
how does the convergence in the output txt file end?
Is it far from convergence or maybe increasing maxiter is sufficient?

Best regards,

Marcin

>
> This is the input file.
>
> from ase import *
>
> from gpaw import *
>
> from gpaw.transport.tools import sort_atoms
>
> from ase.io <http://ase.io/> import read,write
>
> from ase.visualize import view
>
> from ase.lattice.surface import *
>
> from ase.optimize import QuasiNewton
>
> from ase.data.molecules import molecule
>
> import numpy as np
>
> atoms = read('benzene_gas.xyz')
>
> atoms.set_cell([20,20,22]) # Set unit-cell (cubic 10x10x10?)
>
> atoms.center() # Center atoms in unit-cell
>
> # Define GPAW calculator
>
> vdw = 'vdW-DF'
>
> calc = GPAW(xc=vdw,# XC functional
>
>   h=0.18,
>
>             basis='dzp',
>
>   txt="optimize_gas.txt") # Output text file
>
>
> atoms.set_calculator(calc) # Attach calculator to atoms
>
>
> relax = QuasiNewton(atoms, # Attach minimizer to atoms
>
>           trajectory='optimize_gas.traj', # Trajectory file
>
>                     logfile='qn.log') # Optimizer output
>
>
> relax.run(fmax=0.05) # Run optimization, max force 0.05 eV/?
>
>
> calc.write("optimize_gas.gpw") # Write GPAW output (density, etc...)
>
>
> This is the error:
>
>
> GPAW CLEANUP (node 5): gpaw.KohnShamConvergenceError occurred. 
>  Calling MPI_Abort!
>
>   File "benze.py", line 27, in ?
>
>     relax.run(fmax=0.05)             # Run optimization, max force 
> 0.05 eV/?
>
>   File "/kemi/strange/ase/ase/optimize/optimize.py", line 114, in run
>
>     f = self.atoms.get_forces()
>
>   File "/kemi/strange/ase/ase/atoms.py", line 650, in get_forces
>
>     forces = self._calc.get_forces(self)
>
>   File "/users/kemi/strange/gpaw/gpaw/aseinterface.py", line 69, in 
> get_forces
>
> force_call_to_set_positions=force_call_to_set_positions)
>
>   File "/users/kemi/strange/gpaw/gpaw/paw.py", line 283, in calculate
>
>     raise KohnShamConvergenceError('Did not converge!')
>
> gpaw.KohnShamConvergenceError: Did not converge!
>
>
>
> Best regards
>
> Qian Li
>
> university of copenhagen
>
>
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> gpaw-users at listserv.fysik.dtu.dk
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