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General Questions and Answers / Projected Density of states for spin polarized calculations
« on: October 30, 2020, 12:58 »
Hi,
Could you please help me to extract data of the projected density of states for spin polarized calculations (spin up and spin down). I used this script already posted here:
dos = nlread('file.nc', DensityOfStates)[0]
energies = dos.energies()
DOS_s = open('file_s.dat','w')
projection_list_1 = ProjectionList(atoms=[0,1,2,3])
dos_s = dos.evaluate(Spin.All,projection_list_1)
dos_s = dos_s[0].inUnitsOf(eV**-1)
for i in range(0,len(dos_s)):
DOS_s.write("%16.6f %16.6f \n" %(energies, 2*dos_s))
and I change Spin.All by Spin.Up/Spin.down, but it doesn't work.
Thank you in advance
Could you please help me to extract data of the projected density of states for spin polarized calculations (spin up and spin down). I used this script already posted here:
dos = nlread('file.nc', DensityOfStates)[0]
energies = dos.energies()
DOS_s = open('file_s.dat','w')
projection_list_1 = ProjectionList(atoms=[0,1,2,3])
dos_s = dos.evaluate(Spin.All,projection_list_1)
dos_s = dos_s[0].inUnitsOf(eV**-1)
for i in range(0,len(dos_s)):
DOS_s.write("%16.6f %16.6f \n" %(energies, 2*dos_s))
and I change Spin.All by Spin.Up/Spin.down, but it doesn't work.
Thank you in advance