[gpaw-users] Mixer problems using mBEEF

[Korina Kuhar]

Dear all,

In my mBEEF calculations I keep getting the following error:

rank=00   File "mBEEF.py", line 53, in <module>
rank=00     en = atoms.get_potential_energy()
rank=00   File "/home/niflheim/kokuha/Software/ase.4567/ase/atoms.py", line 640, in get_potential_energy
rank=00     energy = self._calc.get_potential_energy(self)
rank=00   File "/home/camp/kokuha/Software/gpaw.12604/gpaw/aseinterface.py", line 37, in get_potential_energy
rank=00     self.calculate(atoms, converge=True)
rank=00   File "/home/camp/kokuha/Software/gpaw.12604/gpaw/paw.py", line 287, in calculate
rank=00     self.occupations, self.forces):
rank=00   File "/home/camp/kokuha/Software/gpaw.12604/gpaw/scf.py", line 61, in run
rank=00     density.update(wfs)
rank=00   File "/home/camp/kokuha/Software/gpaw.12604/gpaw/density.py", line 153, in update
rank=00     self.mix(comp_charge)
rank=00   File "/home/camp/kokuha/Software/gpaw.12604/gpaw/density.py", line 176, in mix
rank=00     self.mixer.mix(self)
rank=00   File "/home/camp/kokuha/Software/gpaw.12604/gpaw/mixer.py", line 246, in mix
rank=00     mixer.mix(nt_G, D_ap)
rank=00   File "/home/camp/kokuha/Software/gpaw.12604/gpaw/mixer.py", line 130, in mix
rank=00     self.dD_iap[-1].append(D_p - D_ip)
rank=00 ValueError: operands could not be broadcast together with shapes (171) (91)
GPAW CLEANUP (node 0): <type 'exceptions.ValueError'> occurred.  Calling MPI_Abort!



Usually changing mixer settings should fix it but i have tried increasing the beta value (mixer=Mixer(beta=0.02, nmaxold=3, weight=100.)) from 0.02 to 0.2 and it didn't help, setting nmaxfold=3 and nmaxfold = 5 and weight=50,75,100..
I am out of ideas..

Here is the script and the compounds are 20atom metal - sulphur materials

gpw = sys.argv[1]

conv = {'eigenstates':1.e+2, 'density':1.e-4, 'energy':0.0005}

atoms = read(gpw)
name = atoms.get_chemical_formula(mode='reduce')

calc = GPAW(h=0.18,
            xc='mBEEF',
            parallel={'band':1},
            convergence = conv,
            kpts={'size':(6,3,6), 'gamma':True},
            maxiter=700,
            mixer=Mixer(beta=0.2, nmaxold=3, weight=100.),
            txt = name+'_mBEEF.out',
            poissonsolver=PoissonSolver(eps=1e-12),
            occupations=FermiDirac(width=0.01))

atoms.set_calculator(calc)

en = atoms.get_potential_energy()
ens = BEEF_Ensemble(calc)

ens.get_ensemble_energies()
ens.write(name)



Thanks,
Korina.



Korina Kuhar
PhD student
DTU Physics


Technical University of Denmark
        [http://www.dtu.dk/%7E/media/DTU_Generelt/Andet/DTU_email_logo_01.gif]

Department of Physics
Fysikvej
Building 307
2800 Kgs. Lyngby
Denmark
Direct +45 45253293
kokuha at fysik.dtu.dk<mailto:kokuha at fysik.dtu.dk>
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