My Community

Hi all
I want to run calculation for CH4 dissociation on transition metals
I use ase simulation program
after several iteration I get the following error:
Error EDDDAV: Call to ZHEGV failed. Returncode = 80 532

my incar is:

ENCUT = 400
PREC = med
SYMPREC = 1e-6
POTIM = 1
IBRION = 3
LREAL = False
GAMMA= True

I will be glad for any help
Thanks
Hadas

Hi,
Is this your complete INCAR? What about the NEB parameters?

Hi I am using the ase simulation program
my complete goes something like this:
from ase import *
from ase.optimize.fire import FIRE

initial = io.read('CH4.traj')
final = io.read('CH3_H.traj')

images = [initial]
images += [initial.copy() for i in range(3)]
images += [final]
neb = neb.NEB(images)

mask = [atom.symbol == 'Ni' for atom in initial]
constraint = constraints.FixAtoms(mask=mask)

neb.interpolate()

calcs = []
for i in range(3):
calc =calculators.vasp.Vasp(prec = 'Med', lreal = False,kpts=(3,3,1),gamma=True, symprec=1e-6, ispin=2, encut=400)
calcs.append(calc)

for i,image in enumerate(images[1:4]):
image.set_calculator(calcs)
image.set_constraint(constraint)

optimizer= FIRE(neb, trajectory='neb.traj')
optimizer.run(fmax=0.1)

*****************
Thanks

I have never used this program. I use Vasp TST Tools.
Have you tried to run your NEB in VASP without using any other packages?