I want to calculate the transport spetrum of graphene nanoribbon--c-atom--graphene nanoribbon, but the scf does not convergence.
i have searched the forum, and found some hints, but i am not sure where is my problem. so i wish someone could help me. 3x!
# TwoProbe Calculation
# ----------------------------------------------------------------
........
# sc 481 : q = 252.11354 e dRho = 1.0295E+02
# sc 482 : q = 254.01931 e dRho = 9.4704E+02
# sc 483 : q = 250.41971 e dRho = 1.0058E+03
# sc 484 : q = 252.76199 e dRho = 6.1260E+02
# sc 485 : q = 255.75515 e dRho = 5.3518E+02
# sc 486 : q = 251.57264 e dRho = 2.4662E+02
# sc 487 : q = 251.12636 e dRho = 4.2365E+02
# sc 488 : q = 252.31944 e dRho = 4.2701E+02
# sc 489 : q = 251.69348 e dRho = 9.0235E+01
# sc 490 : q = 252.34374 e dRho = 6.3624E+01
# sc 491 : q = 253.15964 e dRho = 2.9300E+02
# sc 492 : q = 250.92071 e dRho = 2.0976E+02
# sc 493 : q = 255.20466 e dRho = 3.3770E+02
# sc 494 : q = 252.40583 e dRho = 3.7540E+02
# sc 495 : q = 251.49326 e dRho = 6.8605E+02
# sc 496 : q = 249.82777 e dRho = 6.8713E+02
# sc 497 : q = 252.42359 e dRho = 2.2527E+02
# sc 498 : q = 249.17996 e dRho = 3.0114E+02
# sc 499 : q = 250.88531 e dRho = 2.9827E+02
# sc 500 : q = 251.38814 e dRho = 1.8827E+02
Traceback (most recent call last):
File "<string>", line 27, in ?
ATKError: Exceeded maximum number of self-consistent iterations.
Traceback (most recent call last):
File "<string>", line 27, in ?
ATKError: Exceeded maximum number of self-consistent iterations.
Traceback (most recent call last):
File "<string>", line 27, in ?Traceback (most recent call last):
File "<string>", line 27, in ?
ATKError: Exceeded maximum number of self-consistent iterations.
Traceback (most recent call last):
File "<string>", line 27, in ?
ATKError: Exceeded maximum number of self-consistent iterations.
Traceback (most recent call last):
File "<string>", line 27, in ?
ATKError: Exceeded maximum number of self-consistent iterations.
Traceback (most recent call last):
File "<string>", line 27, in ?
ATKError: Exceeded maximum number of self-consistent iterations.
Traceback (most recent call last):
File "<string>", line 27, in ?
ATKError: Exceeded maximum number of self-consistent iterations.
Traceback (most recent call last):
File "<string>", line 27, in ?
ATKError: Exceeded maximum number of self-consistent iterations.
ATKError: Exceeded maximum number of self-consistent iterations.
my input file :
from ATK.TwoProbe import *
# Read the atomic configuration from a VNL file
vnl_file = VNLFile("GNR-three-C-GNR-opt.vnl")
configurations = vnl_file.readAtomicConfigurations()
two_probe_conf = configurations["GNR-three-C-GNR-opt"]
# Setting the electrode parameters
bz_int_param = brillouinZoneIntegrationParameters( (1,1,100) )
electrode_parameters = ElectrodeParameters(
brillouin_zone_integration_parameters= bz_int_param
)
# Creating the TwoProbeMethod
ele_den_para = electronDensityParameters(mesh_cutoff=150*Units.Ry)
twoprobe_method = TwoProbeMethod(
(electrode_parameters,electrode_parameters),
electron_density_parameters=ele_den_para,
basis_set_parameters=basisSetParameters(
type=DoubleZetaDoublePolarized),
iteration_control_parameters = iterationControlParameters(
tolerance = 1e-4,
max_steps=500)
)
# Execute the Self Consistent Field
scf = executeSelfConsistentCalculation(
two_probe_conf,
twoprobe_method,
runtime_parameters=runtimeParameters(verbosity_level=1,
checkpoint_filename='GNR-three-C-GNR-opt.nc'))
and GNR-three-C-GNR-opt.vnl is in attatachment