QuantumWise Forum
June 20, 2013, 04:47 *
Welcome, Guest. Please login or register.
Did you miss your activation email?

Login with username, password and session length
News:
 
   Home   Help Search Login Register  
Pages: [1]   Go Down
  Print  
Author Topic: how to calculate the sweep current  (Read 287 times)
0 Members and 1 Guest are viewing this topic.
deepwave
Regular ATK user
**

Reputation: 0
Offline Offline

Posts: 32


View Profile
« on: May 16, 2012, 02:50 »

  hello, i want to calculate the sweep current using atk11.2. but i donot know how to calculate the sweep current for two probe spin systems. the script have modify according to forum support information. but
when i run it  an error occurred. the error message as follows:
Traceback (most recent call last):
        'File "c:\users\ysl\appdata\local\temp\9865068142889943.py", line 12, in <module>
        [left_electrode_calculator, right_electrode_calculator],
         NameError: name 'left_electrode_calculator' is not defined
         NanoLanguageScript execution failure'
can you help me to solve this problem, or edit a new script using calculating the spin current for two probe electrode systems(such as i want to calculate the (0,0.1,0.2,0.3,0.4,0.5,0.6)bias).
the iv.py script as follow:


# read in the 0 V configuration
device_configuration=nlread('D:/G/calculate materials/pentence.nc',DeviceConfiguration)[0]
calculator=device_configuration.calculator()

#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceLCAOCalculator(
    electrode_calculators=
        [left_electrode_calculator, right_electrode_calculator],
    )

########### this is added by guohuazhong for bias loop calculations, begin
for bias in numpy.linspace(0.5,1.2,8)*Volt: 
#    device_configuration.setCalculator(calculator) 
    device_configuration.setCalculator(
        calculator(electrode_voltages=(0.5*bias,-0.5*bias)),
        initial_state=device_configuration
    )
    nlprint(device_configuration)
    device_configuration.update()
#  ('D:/G/calculate materials/pentence3iv_scf_%g.nc' % bias.inUnitsOf(Volt), device_configuration)
    nlsave('D:/G/calculate materials/pentence3.nc', device_configuration)

# -------------------------------------------------------------
# Transmission spectrum
# -------------------------------------------------------------

    transmission_spectrum = TransmissionSpectrum(
        configuration=device_configuration,
   energies=numpy.linspace(-5,5,401)*eV,
   kpoints=MonkhorstPackGrid(3,3),
   energy_zero_parameter=AverageFermiLevel,
   infinitesimal=1e-06*eV,
   self_energy_calculator=KrylovSelfEnergy(),
    )
    nlsave('D:/G/calculate materials/pentence3-transmission.nc', transmission_spectrum)
    nlprint(transmission_spectrum)
Logged
Anders Blom
QuantumWise Staff
Supreme ATK Wizard
*****

Reputation: 37
Offline Offline

Denmark Denmark

Posts: 2864



View Profile WWW
« Reply #1 on: May 16, 2012, 03:37 »

Remove the lines related to DeviceLCAOCalculator(), these should not be there (see template script at http://quantumwise.com/publications/tutorials/mini-tutorials/98).
Logged
Pages: [1]   Go Up
  Print  
 
Jump to:  

Powered by MySQL Powered by PHP Powered by SMF 1.1.18 | SMF © 2006-2008, Simple Machines Valid XHTML 1.0! Valid CSS!