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Inclusion of spin-orbit coupling
Posted: Thu May 16, 2013 12:11 am
by 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
Re: Inclusion of spin-orbit coupling
Posted: Thu May 16, 2013 8:26 am
by 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
Re: Inclusion of spin-orbit coupling
Posted: Thu May 16, 2013 12:47 pm
by 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)
Re: Inclusion of spin-orbit coupling
Posted: Thu May 16, 2013 3:54 pm
by 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
Re: Inclusion of spin-orbit coupling
Posted: Thu May 16, 2013 4:50 pm
by matdisor
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,