calculateProjectedHamiltonianEigenstates

[vboyz]

when i calculate the MPSH, it shows :
Traceback (most recent call last):
  File "c:/docume~1/admini~1/locals~1/temp/tmp9vpgav.nl", line 545, in ?
    if processIsMaster(): file.addToSample(state, '20090227', label)
NLInputOutputError: Unable to access file 20090227.vnl
Terminated Abnormally

what's wrong with it？
part of  my script shows as follow:

if processIsMaster(): file = VNLFile('20090227.vnl')
if processIsMaster(): file.addToSample(twoprobe_configuration, '20090227')

# Restore self consistent calculation from check point file
scf = restoreSelfConsistentCalculation('20090226.nc')
)
######################################################################
# Calculate physical properties
######################################################################
projected_hamiltonian_eigenstates = calculateProjectedHamiltonianEigenstates(
    self_consistent_calculation = scf,
    projection_atoms = (72, 73, 74, 75……),  # Omitted since there are many atoms
    quantum_numbers = (547,548,549,550,551,552,553,554,)
)
for projected_hamiltonian_eigenstates_index,state in enumerate(projected_hamiltonian_eigenstates):
    label = 'Projected Hamiltonian Eigenstates'+' '+str(projected_hamiltonian_eigenstates_index)
    if processIsMaster(): file.addToSample(state, '20090227', label)    # here is line 545

[Anders Blom]

I think the script tries to create the VNL file in a directory which you do now have write access to. Make sure to use an absolute path instead for the VNL file, and place it somewhere under your own home directory. Use the "Browse" button and then click "My Documents", etc.

Also check where exactly the NC file is.

In general, when you run jobs in VNL directly via the Job Manager, you should be careful with paths to the files! Always use absolute paths, like E:/user/calculations/myfile.nc etc. Use e:/ not e:\ even on Windows - Python demands it!