Inclusion of spin-orbit coupling

Questions and doubts about the spin-dependent version of Yambo.

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Inclusion of spin-orbit coupling

Postby matdisor » Thu May 16, 2013 12:11 am

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
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle
matdisor
 
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Re: Inclusion of spin-orbit coupling

Postby Davide Sangalli » Thu May 16, 2013 8:26 am

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
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
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Re: Inclusion of spin-orbit coupling

Postby matdisor » Thu May 16, 2013 12:47 pm

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)
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Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle
matdisor
 
Posts: 12
Joined: Wed Apr 10, 2013 2:40 pm

Re: Inclusion of spin-orbit coupling

Postby Davide Sangalli » Thu May 16, 2013 3:54 pm

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
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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Re: Inclusion of spin-orbit coupling

Postby matdisor » Thu May 16, 2013 4:50 pm

Davide Sangalli wrote: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.

Davide Sangalli wrote: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,
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle
matdisor
 
Posts: 12
Joined: Wed Apr 10, 2013 2:40 pm


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