Author Topic: Projected Density of states for spin polarized calculations  (Read 75 times)

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Offline Imane

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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




Offline mlee

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Re: Projected Density of states for spin polarized calculations
« Reply #1 on: November 3, 2020, 08:18 »
Which version do you use for it? The recent version uses .hdf5 instead .nc file.