How to plot Hartree-Fock band structure?

[Vladimir Nazarov]

Hello All,

I would like to plot HF band structure. I've tried

task
0
5
20

The output in BAND.OUT is almost indistinguishable from that obtained in LDA, which is highly unlikely to be true. Besides, data in EIGVAL.OUT do not correspond to those in BAND.OUT, and the former seem to be the correct HF values. Could someone comment and advise a way to plot HF band structures?
Thanks. Vladimir.

[J. K. Dewhurst]

Hi Vladimir,

You have to use Wannier90. See the example in elk/examples/Wannier90/Si-Hartree-Fock

Let me know how it works, it could probably use some more testing.

You can also plot a GW band structure. See the example in elk/examples/GW/Si-GW-band-structure. This is very expensive though, even for silicon.

Regards,
Kay.

[Vladimir Nazarov]

Hi Kay, Thanks.
I'll try this out and will be back.
Vladimir.

[Vladimir Nazarov]

Hi Kay,
I'm attaching a plot of HF bands of graphene. It's noisy, do you think it's possible to improve?
Thanks! Vladimir.

[Vladimir Nazarov]

Sorry, elk.in was this one.

[J. K. Dewhurst]

Hi Vladimir,

I've found that including

trial_step = 0.001

in wannier.win fixes the convergence problems.

I've added this in the default Wannier90 output of Elk.

Regards,
Kay.

[Vladimir Nazarov]

Hi Kay,
Thanks! I'll try this out and be back to you.

Best regards,
Vladimir.

[Ronald Cohen]

For a hybrid DOS, can I just use

tasks
0
5
10

xctype
20

hybrid
.true.
dos
500 100 0
-1.2 1.0

It is not clear. Thank you,

Ron mCohen

[Ronald Cohen]

For a hybrid DOS, can I just use

tasks
0
5
10

xctype
20

hybrid
.true.
dos
500 100 0
-1.2 1.0

It is not clear. Thank you,

Ron mCohen

[Ronald Cohen]

In answer o my own question, it seems to work.

[Ronald Cohen]

Meant to add this,
Ron