Inclusion of spin-orbit coupling

[matdisor]

Greeting,

Does anyone know if we can include spin-orbit coupling to the yambo-based calculations? I was trying to use BSE from a spin-orbit coupling database (successfully generated with p2y).
When I use:
yambo -b or yambo -o b -y h
I get nothing other than Big YAMBO.

Could anyone help me with this?

Thanks.

yambo 3.30 rev 1887
pwscf 4.3.1

[Davide Sangalli]

Dear Duy Le,
sure you can.

Did you do the initialization before tryng to generate the input file ?
See the sectio "First steps" here:
http://www.yambo-code.org/doc/getting_started.php

In case you have already done it try to post the r_setup file..

Davide

[matdisor]

Yes, initialization seems to be okie, the problem is that it does not generate r_setup but r only. The r file is attached.

r.log

yambo -N -D:

Code: Select all

[RD./SAVE//ns.db1]------------------------------------------
 Bands                           :  32
 K-points                        : 10
 G-vectors             [RL space]:  73597
 Components       [wavefunctions]:  9315
 Symmetries       [spatial+T-rev]: 12
 Spinor components               : 2
 Spin polarizations              : 1
 Temperature                 [ev]: 0.000000
 Electrons                       : 18.00000
 WF G-vectors                    : 11751
 Max atoms/species               : 2
 No. of atom species             : 2
 Magnetic symmetries             : yes
- S/N 002611 --------------------------- v.03.03.00 r.1887 -
[RD./SAVE//ns.wf]-------------------------------------------
 Bands in each block             :  32
 Blocks                          : 1
- S/N 002611 --------------------------- v.03.03.00 r.1887 -
[RD./SAVE//ndb.kindx]---------------------------------------
 Polarization last K   : 10
 QP states             :  1  10
 X grid is uniform     :yes
 BS scattering         :no
- S/N 002611 --------------------------- v.03.03.00 r.1887 -
l_dbs lines 1-26/26 (END) 

[Davide Sangalli]

Yes, this problem with the "r" was present in version 3.3.0
However it is harmless.

Instead yambo is not producing input file because you have the magnetic symmetries.
From your log: [WARNING] Magnetic symmetries and Trev are not implemented! Remove T-rev

To overcome this problem either you run pwscf with the flag "no_t_rev=.true. ", or you work with the devel version of yambo from the svn repository.

Best regards,
Davide

[matdisor]

Yes, this problem with the "r" was present in version 3.3.0
However it is harmless.

Instead yambo is not producing input file because you have the magnetic symmetries.
From your log: [WARNING] Magnetic symmetries and Trev are not implemented! Remove T-rev

To overcome this problem either you run pwscf with the flag "no_t_rev=.true. ",

Alright, this is great! I will test now.

or you work with the devel version of yambo from the svn repository.

I just register an account (username matdisor), hope it will get approved soon. Usually I prefer the released version, but I will give it a try.

Best,