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!!
