Hi Jaskirat,
Those are the s (l=0), p (l=1), and d (l=2) projected local density of states
calculated using the potentials and atom geometries that you put in your model
within the distance range that you told it to use when you set up the
calculation.
Jeff
Sent from my iPhone
> On Feb
Dear Jaskirat,Ldos00 corresponds to 0 NiLdos01 corresponds to 1 NiLdos03
corresponds to 2 VThe columns within each file correspond to s,p,d,f (0,1,2,3
respectively).Hope this helps. Best regards, AlexeySent from my T-Mobile 4G LTE
Device
Original message From: jaskirat brar
Dear list
I have a question regarding DOS calculations using feff. (I am using
feff8.2)
I have calculated the DOS of V-doped Ni, with Ni as the central atom and Ni
and V as neighboring atoms. The potential indexes are
0 - Ni
1 - Ni
2 - V
I have obtained ldos00.dat, ldos01.dat, and ldos02.dat
Hi Jeff,If i recall it correctly, ldosNN correspond to the unique potentials
NN, with the relevant orbitals within each file.Just noticed that you replied
in a different way, which might be confusing. Best regards, Alexey Sent from
my T-Mobile 4G LTE Device
Original message
Dear Matthew,
Thank you so much for your input. I followed your advice, and indeed the
ratios of integrated chi(k) values between the polarized and isotropic
cases matched reasonably well with the 3*cos^2(θ) values I calculated. To
be exact, I integrated the scattering amplitude f(k) (i.e., the
Now I don’t remember which one it is(was). I thought there was a separate file for each projection. In a few minutes I’ll go run a calculation and double check. Should have done that first instead of relying on memory. JeffSent from my iPhoneOn
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