Messages

1

General Questions and Answers / Re: DOS did not correspond to the T(E)

« on: May 13, 2009, 05:27 »

Dose anyone can tell the resons?
Dear Anders, Could you please pay attention to my questions?
Thanks!

2

General Questions and Answers / DOS did not correspond to the T(E)

« on: May 12, 2009, 08:54 »

Dear everyone：
I was very puzzled because i get the DOS and Transmission, but i found that they were not agree with.
as i attached,  for instance, the blue line of DOS has a peak at 0.5eV obviously, but it did not show a better transmission.
I did not know how could this happened!

3

General Questions and Answers / Re: error on calculation

« on: May 4, 2009, 16:15 »

i did not think i setup uncorrectly, when i change initial_density_type = InitialDensityType.EquivalentBulk,
it was well run. so it shoud be other reasons.
Anyway ,the tutorial of the Fe-Mgo-Fe suggest we use the NeutralAtom.
I did not know the difference of those two sets.
If i choose EquivalentBulk, does the result right?

4

General Questions and Answers / error on calculation

« on: May 4, 2009, 06:34 »

i tried to calculat the spin transport , but when i use
two_probe_algorithm_parameters = twoProbeAlgorithmParameters(
    electrode_constraint = ElectrodeConstraints.Off,
    initial_density_type = InitialDensityType.NeutralAtom
)
and i use verbosity_level = 5
a error has happened:
# TwoProbe Calculation
# ----------------------------------------------------------------
# sc  0 : q =  440.00000 e
Traceback (most recent call last):
  File "c:/docume~1/admini~1/locals~1/temp/tmpslxoie.nl", line 793, in ?
    runtime_parameters = runtime_parameters
ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Terminated Abnormally

I dont know how to deal with it.

5

General Questions and Answers / how to sample the k-points?

« on: April 6, 2009, 06:29 »

In the ADVANCED TUTORIAL of "Graphene nanoribbon", it use a 1*1*100 k-points to calculate a armchair GNR. In my opinion, 1*1*100 is suitable for the 1D system? So why use such a k-point sampling in a 2D system? And how should we sample the K-points?
BTW, do you compare the electronic calculation to other DFT software such as Win2K?

6

General Questions and Answers / Re: Questions about MullikenPopulation

« on: March 2, 2009, 03:30 »

OK,I find the atomic data in the manual. thanks all the same!
But if i use SZP or DZP,does it perform different valence electrons?

7

General Questions and Answers / Re: Questions about MullikenPopulation

« on: March 2, 2009, 03:21 »

So how do deal with transition metal ? use its valence electrons as same ?

8

General Questions and Answers / Questions about MullikenPopulation

« on: March 1, 2009, 14:34 »

hi！i studied the MullikenPopulation calculation and i am puzzled that why the total of MullikenPopulation result of a molecule is not zero?
as i know, the melecular without bias is neutral electricity. But as the manual gives:
O: 5.88901735645
H: 1.05566628484
H: 1.05531635871
The total charge of H2O melecule is not zero. Can you explain it for me ? Thanks!

BTW,I use Dmol3 before i learn ATK，when dmol give the population of atomic charge, the total are always zero, so i cannot understand the result of ATK well. I think they may different.

9

General Questions and Answers / calculateProjectedHamiltonianEigenstates

« on: February 27, 2009, 09:32 »

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

10

General Questions and Answers / Re: how to know the HOMO & LUMO

« on: February 26, 2009, 13:50 »

Thanks for your reply!
Now I have calculated the Occupations for a molecule.the result is as follow:
Level   Energy (eV)     Occupation
0         -24.06              2
1         -23.92              2
…………
550         -4.214         0.1975
551         -3.724      1.31e-009
…………
1239          14.99     9.881e-324
1240             15              0
……
which level is the HOMO?  550? or 1239 It's hard to decide for me ? Or another level you'll suggest.
and i have attached the out log.
thank you for your kind support!

11

General Questions and Answers / how to know the HOMO & LUMO

« on: February 26, 2009, 03:05 »

how to calculated HOMO & LUMO in both molecule and two probe system? which function should I use?
and how to know which are HOMO or LUMO in so many eigenfunction orbitals ?
Thanks!