How about this script,error?

[postnikov]

from ATK.TwoProbe import *

# Look for the eigenvector at the Fermi level
energy = 0.0*Units.eV

# Restore the SCF calculation

scf = restoreSelfConsistentCalculation('allmag.nc')
scf._attributeContainer().getAttributeContainer('SetupAttributes').setDouble(80.,'MeshCutoff')

# Define output on VNL file
results = VNLFile('allmag.vnl')

# Calculate the transmission eigenstates
index_list =

kpoint_list = [(0.0,0.0)]
for index in index_list:
    transmission_eigenstate = calculateTransmissionEigenstates(
        scf,
        energy,
        quantum_numbers=(index,kpoint_list, Spin.Up)
    )
    results.addToSample(transmission_eigenstate[0],"allmag")

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

When I use the vnl to read the generated allmag.vnl, the following error appears:

An internal error occured

exceptions. MemoryError:
can't allocate memory for array


By the way, I find the previous topic about this
http://quantumwise.com/forum/index.php?topic=131.msg792#msg792
And I add the "scf._attributeContainer().getAttributeContainer('SetupAttributes').setDouble(80.,'MeshCutoff')" in the above script.

Anyone can give some hints?

Or my script has some errors?

[Anders Blom]

I don't think there's any error in the script. The transmission eigenstates appear to occupy a very large amount of memory. Therefore the recommendation is to place only one each time in a separate VNL file to avoid memory problems. Also make sure you have maximal amount of memory available (i.e. close other memory-hungry programs and restart VNL). Also try a small mesh cut-off.