[gpaw-users] Diagonalization error during CI-NEB

[Divya Bohra - TNW]

Dear GPAW users,

I am attempting to do a CI-NEB calculation for a simple Ag+adsorbate system using the below code. I am getting a general diagonalization error in lapack which is to say that somehow the “H_2n2n” and/or “S_2n2n” matrices in Davidson eigensolver are not diagonalizable. It would really help if someone could help me understand how these matrices are populated and what properties are they supposed to have.

I ran another code with the exact same parameters but a slightly different molecule (same number and type of atoms) which is so far running without error. Also, I have never encountered this issue during normal geometrical optimization. Could this be due to the parameters used by the NEB solver? Any help in understanding this issue will be greatly appreciated

Cheers,
Divya


from __future__ import print_function
from ase.constraints import FixAtoms
from ase.optimize import BFGS, QuasiNewton, LBFGS
from ase.lattice.cubic import FaceCenteredCubic
from ase.build import fcc110, add_adsorbate
from gpaw import GPAW, PW, FermiDirac, Mixer
from ase.io import write, read,Trajectory
from ase import Atoms, Atom
from ase.neb import NEB
from ase.optimize.fire import FIRE

calc = GPAW('Ag110_2x3x6_BEEF.gpw')
#calc=GPAW(mode=PW(450), xc='BEEF-vdW', basis='dzp', gpts=(48,48,160), kpts=(3,3,1), occupations=FermiDirac(0.1), mixer=Mixer(beta=0.1, nmaxold=5, weight=50.0))

CO2_slab=read('CINEB_Ag110_2x3x6_CO2-H_reference.traj')

OCHO_slab=read('Ag110_2x3x6_OCHOSontop_BEEF.traj')

calc.set(txt='CINEB_Ag110_2x3x6_CO2-OCHO_Tafel.txt')

initial = CO2_slab
final = OCHO_slab
# Make a band consisting of 5 images:
images = [initial]
images += [initial.copy() for i in range(4)]
images += [final]

constraint = [atom.tag > 2 for atom in initial]
fixlayers = FixAtoms(mask=constraint)
for image in images:
    image.set_calculator(calc)
    image.set_constraint(fixlayers)

neb = NEB(images, climb=True)
neb.interpolate('idpp')
#Run NEB calculation
opt = FIRE(neb, trajectory='CINEB_Ag110_2x3x6_CO2-OCHO_Tafel.traj',  logfile='CINEB_Ag110_2x3x6_CO2-OCHO_Tafel.log')
opt.run(fmax=0.01) #diagonalization error

for i in range(1, 5):
    opt.attach(io.Trajectory('CINEB_Ag110_2x3x6_CO2-OCHO_Tafel-%d.traj' % i, 'w', images[i]))
    opt.attach(io.write('CINEB_Ag110_2x3x6_CO2-OCHO_Tafel-%d.cif' % i, 'w', images[i]))


-----------------------------------------------------------------------
rank=12 L00: Traceback (most recent call last):
rank=12 L01:   File "CINEB_Ag110_2x3x6_CO2-OCOH_Tafel.py", line 36, in <module>
rank=12 L02:     opt.run(fmax=0.01)
rank=12 L03:   File "/usr/lib/python2.7/site-packages/ase/optimize/optimize.py", line 155, in run
rank=12 L04:     f = self.atoms.get_forces()
rank=12 L05:   File "/usr/lib/python2.7/site-packages/ase/neb.py", line 150, in get_forces
rank=12 L06:     energies[i] = images[i].get_potential_energy()
rank=12 L07:   File "/usr/lib/python2.7/site-packages/ase/atoms.py", line 676, in get_potential_energy
rank=12 L08:     energy = self._calc.get_potential_energy(self)
rank=12 L09:   File "/home/nrenaud/gpaw-1.1.0/gpaw/aseinterface.py", line 48, in get_potential_energy
rank=12 L10:     self.calculate(atoms, converge=True)
rank=12 L11:   File "/home/nrenaud/gpaw-1.1.0/gpaw/paw.py", line 293, in calculate
rank=12 L12:     self.occupations, self.forces):
rank=12 L13:   File "/home/nrenaud/gpaw-1.1.0/gpaw/scf.py", line 47, in run
rank=12 L14:     wfs.eigensolver.iterate(hamiltonian, wfs)
rank=12 L15:   File "/home/nrenaud/gpaw-1.1.0/gpaw/eigensolvers/eigensolver.py", line 67, in iterate
rank=12 L16:     e, psit_nG = self.iterate_one_k_point(hamiltonian, wfs, kpt)
rank=12 L17:   File "/home/nrenaud/gpaw-1.1.0/gpaw/eigensolvers/davidson.py", line 204, in iterate_one_k_point
rank=12 L18:     general_diagonalize(H_2n2n, eps_2n, S_2n2n)
rank=12 L19:   File "/home/nrenaud/gpaw-1.1.0/gpaw/utilities/lapack.py", line 106, in general_diagonalize
rank=12 L20:     raise RuntimeError('general_diagonalize error: %d' % info)
rank=12 L21: RuntimeError: general_diagonalize error: 0
GPAW CLEANUP (node 12): <type 'exceptions.RuntimeError'> occurred.  Calling MPI_Abort!
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