Fermi energy in TDDOS

[Viktor Valmispild]

Hello! I'm doing calculations TDDFT magnetisation dynamics and TDDOS of Fe (tasks: 450, 460).
I have two questions:
1) Where can I find the Fermi energy for TDDOS?
2) Is there an orbital momentum dynamics? How can it be extracted?

Below I present elk.in file for the calculations which I use.

////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
tasks
0
450
460

! no symmetry operations used for the ground-state run
nosym
.true.

! tight ground-state convergence
epspot
1.e-7

lradstp
5

rgkmax
8.0

ngridk
16 16 16

! automatic conversion of species to LAPW + linearised l.o. instead of APW+l.o.
nxoapwlo
1

! large number of empty states required
nempty
16

! total simulation time
tstime
10070.0

dtimes
0.1

! laser pulse parameters
! 1 - 3 : polarisation vector (including amplitude)
! 4 : frequency
! 5 : phase in degrees
! 6 : chirp rate
! 7 : peak time
! 8 : full-width at half-maximum
pulse
1 : number of laser pulses
73.151 0.0 0.0 0.1 0.0 0.0 157.9 90.95

ntswrite
100

tddos
.true.

dosmsum
.true.

lmirep
.true.

spinpol
.true.

spinorb
.true.

bfieldc
0.0 0.0 0.01

avec
1.0 1.0 -1.0
1.0 -1.0 1.0
-1.0 1.0 1.0

scale
2.708

atoms
1 : nspecies
'Fe.in' : spfname
1 : natoms
0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt

sppath
'/home/vvalmisp/Elk/elk-3.3.17/species/'
////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////

Best regards,
Viktor

[Sangeeta Sharma]

Hi Viktor,

Since whole dynamics in TD-DFT is a highly non-equlib. state, chemical potential does not really mean any thing. So no there is no Fermi energy.

There is no way to calculate L either. We are hoping to have Wannier implemantation soon. But we need to wait till Sept. for that.

Best

[Viktor Valmispild]

Thank you very much!