[gpaw-users] correct_for_charge error for Li +1

[Ivano Eligio Castelli]

Dear all,
I want to calculate the energy of a Li isolated atom with charge +1.
I got this error message:

"
  File "/home/camp/ivca/gpaw.8447/gpaw/setup.py", line 97, in 
correct_for_charge
    if charge >= 0:
RuntimeError: maximum recursion depth exceeded in cmp
GPAW CLEANUP for serial binary: exceptions.RuntimeError occured. Calling 
sys.exit()
"

The script is:

"
from ase import *
from gpaw import *
from ase.lattice.spacegroup import crystal
import sys

a = 15
b = 15
c = 15

elem = 'Li'
charge = 1

print 'Elem: '+elem+'. Charge: '+str(charge)

bulk = Atoms(symbols='%s' % (elem), pbc=True,
             positions=[(.0, .0, .0)],
             magmoms=[3])
bulk.set_cell([a, b, c], scale_atoms=True)

# calc parameters
h = 0.15
xc = 'RPBE'
k = 1
calc = GPAW(h=h,
            xc=xc,
            kpts=(k, k, k),
            txt=elem+'-ion_'+str(charge)+'.out',
            eigensolver='cg',
            occupations=FermiDirac(width=0.05),
            maxiter=250,
            hund = True,
            charge = float(charge))
bulk.set_calculator(calc)
# get the potential energy
E_bulk = bulk.get_potential_energy()
print E_bulk
calc.write(elem+'-ion_'+charge+'.gpw')
"

I found the same error also for other elements like Nb, Ta
Does anyone have experienced the same problem?
Thank you.
Best regards,
Ivano
-- 

 
Ivano Eligio Castelli
PhD-Student
CAMD
DTU Physics
 

Technical University of Denmark

	
Department of Physics
Fysikvej
Building 307
2800 Kgs. Lyngby 
Direct +45 45253185
ivca at fysik.dtu.dk <mailto:ivca at fysik.dtu.dk>
www.fysik.dtu.dk <http://www.fysik.dtu.dk/>