[Pw_forum] which is px,py,pz orbitals in pdos output file

[stefano de gironcoli]

the general order is

  f(theta)*cos(0*phi), (f(theta)*cos(m*phi), f(theta)*sin(m*phi),m=1,l)

so
l=0: s
l=1: pz, px, py
l=2: dz2, dxz, dyz, dx2-y2, dxy

stefano

On 02/08/2015 15:05, Raj kamal wrote:
> dear QE experts,
>       i need to confirm from the pdos output file which is Px,Py,Pz 
> orbitals and please explain each column given below and feature of 
> ldos...thanks in advance.
>
> # E (eV)   ldos(E)        pdos(E)    pdos(E) pdos(E)
> -19.331 -0.263E-06 -0.198E-06 -0.112E-07 -0.532E-07
> -19.281 -0.706E-06 -0.517E-06 -0.377E-07 -0.152E-06
> -19.231 -0.177E-05 -0.125E-05 -0.119E-06 -0.402E-06
> -19.181 -0.413E-05 -0.279E-05 -0.347E-06 -0.987E-06
> -19.131 -0.896E-05 -0.577E-05 -0.948E-06 -0.224E-05
> -19.081 -0.181E-04 -0.110E-04 -0.240E-05 -0.469E-05
> -19.031 -0.338E-04 -0.191E-04 -0.563E-05 -0.904E-05
> -18.981 -0.584E-04 -0.302E-04 -0.122E-04 -0.160E-04
> -18.931 -0.929E-04 -0.428E-04 -0.242E-04 -0.259E-04
> -18.881 -0.135E-03 -0.526E-04 -0.439E-04 -0.381E-04
> -18.831 -0.174E-03 -0.521E-04 -0.720E-04 -0.500E-04
> -18.781 -0.192E-03 -0.305E-04 -0.105E-03 -0.568E-04
> -18.731 -0.156E-03  0.249E-04 -0.130E-03 -0.510E-04
> -18.681 -0.226E-04  0.126E-03 -0.126E-03 -0.227E-04
> -- 
> /Best regards,/
> /Rajkamal.A./
> /Research Scholar,(SRM UNIV)./
>
>
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