QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on May 30, 2014, 22:01

Title: how to specify the spin for many atoms in the atk-13.8.1 with python language
Post by: njuxyh on May 30, 2014, 22:01

Hi all:
in my system, i need to specify spin for about one hundred atoms, in the past,  i used the 2008 version, and i know how to specify the spin configuration with python language,

for example: according to the atomic position and atomic species, i specify the spin, the python language as fowllows:
define the scattering_elements initial_scaled_spin   
y1 =37.5000*Angstrom
#... (the value for y-coordinate at the boundary of the up edge of GNR)
y2 =16.00000*Angstrom
# ... (the value for y-coordinate at the boundary of the low  edge of GNR)

scattering_region_initial_scaled_spin = [0,]*len(scattering_elements)

for index in range(len(scattering_elements)):
        if (scattering_elements[index]==Carbon) :
                if (scattering_coordinates[index][1]> y1):
                      scattering_region_initial_scaled_spin[index]=1
                elif  (scattering_coordinates[index][1]< y2):
                       scattering_region_initial_scaled_spin[index]=1
#       else:   
#           scattering_region_initial_scaled_spin[index]=0

electrode_region_initial_scaled_spin = [0,]*len(electrode_elements)
for index in range(len(electrode_elements)):
       if (electrode_elements[index]==Carbon) :
                if (electrode_coordinates[index][1]> y1):
                       electrode_region_initial_scaled_spin[index]=1
                elif  (electrode_coordinates[index][1]< y2):
                       electrode_region_initial_scaled_spin[index]=1


but in the 13.8.1 version, how to specify the spin,
for there are only one input entry: initial_spin = InitialSpin(scaled_spins=......
no longer as that in the 2008 version.

i need your help, thanks very much!!

Title: Re: how to specify the spin for many atoms in the atk-13.8.1 with python language
Post by: Anders Blom on June 2, 2014, 17:34

See http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.initialspin.html