2d charge density for magnetic systems

[Ali Kefayati]

Dear Elk community,

The 2d charge density of magnetic materials with magnetic moment along z-direction in TDDFT calculations has singularity.
I tried for different materials and I increased the accuracy of the calculations; but the singularity did not go away.

Bests,
AK

[J. K. Dewhurst]

Hi Ali,

Please post your input file and say where the singularity is located.

Regards,
Kay.

[Ali Kefayati]

Hi,

Here is the code.
I attached a sample of output file.
The large numbers are present in all output files at the same place.

Best,
AK

!Code
tasks
0
450
460

spinpol
.true.

spinorb
.true.

! number of empty states
nempty
20

! use Broyden mixing
mixtype
3

tshift
.false.

! total simulation time
tstime
2000.0

! Simulation time step
dtimes
0.1

! laser pulse parameters
pulse
15.0 0.0 0.0 0.05694 90.0 0.0 800.0 500.0

sppath
'/home/elk-8.8.26/species/'

scale
1.88972612462577

avec
3.524900000 0.000000000 0.000000000
0.000000000 3.524900000 0.000000000
0.000000000 0.000000000 3.524900000

atoms
1 : nspecies
'Ni.in' : spfname
4 : natoms; atpos, bfcmt below
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0 0.0 0.01
0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0 0.0 0.01
0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0 0.0 0.01
0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0 0.0 0.01

ngridk
7 7 7

tdmag2d
.true.

tdrho2d
.true.

ntswrite
50

plot2d
0.0 0.0 0.0
1.0 0.0 0.0
0.0 1.0 0.0
20 20

[Ali Kefayati]