Bands interpolation does not work with T-rev symmetry
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
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Bands interpolation does not work with T-rev symmetry
Hello all,
I would like to interpolate the bands but I get an error related to the T-rev symmetry. How can I get rid of that?
Cheers,
Alejandro.
I would like to interpolate the bands but I get an error related to the T-rev symmetry. How can I get rid of that?
Cheers,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Bands interpolation does not work with T-rev symmetry
Dear Alejandro,
you can try to force to not use the TR symmetries, using the "-t" option in the p2y converter (p2y -t etc. etc.).
Hope it helps,
Daniele
you can try to force to not use the TR symmetries, using the "-t" option in the p2y converter (p2y -t etc. etc.).
Hope it helps,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
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Re: Bands interpolation does not work with T-rev symmetry
I am trying to remove the TR symmetry but even I put p2y -t I get this:
<---> Symmetries...[SI no]......[-I no]...[TR yes]
Is this flag working properly? maybe something is wrong in the pw.x input file...
Thanks,
Alejandro.
<---> Symmetries...[SI no]......[-I no]...[TR yes]
Is this flag working properly? maybe something is wrong in the pw.x input file...
Thanks,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Bands interpolation does not work with T-rev symmetry
Dear Alejandro,
mosto probably this is because you do not have spatial inversion in your system. You can try to check if you can recover it placing your system in the cell in a more symmetric way.
Best,
Daniele
mosto probably this is because you do not have spatial inversion in your system. You can try to check if you can recover it placing your system in the cell in a more symmetric way.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
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Re: Bands interpolation does not work with T-rev symmetry
Dear Danielle,
I am afraied this is not possible, one of the characteristic of the system is the absence of inversion symmetry.
I am afraied this is not possible, one of the characteristic of the system is the absence of inversion symmetry.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
- Davide Sangalli
- Posts: 614
- Joined: Tue May 29, 2012 4:49 pm
- Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
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Re: Bands interpolation does not work with T-rev symmetry
Ciao Alejandro,
in this case you can remove the time reversal symmetry with ypp (ypp -n)
It is the same tool you will need to run real time simulations.
It generates a new SAVE directory (it is bigger since the Trev is removed). It is not smart to use it for calculations but you can use it for the interpolation.
Best,
Davide
in this case you can remove the time reversal symmetry with ypp (ypp -n)
It is the same tool you will need to run real time simulations.
It generates a new SAVE directory (it is bigger since the Trev is removed). It is not smart to use it for calculations but you can use it for the interpolation.
Best,
Davide
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
- Contact:
Re: Bands interpolation does not work with T-rev symmetry
Thanks Davide,
it can work but I get a netcdf error. I will keep trying.
Cheers,
Alejandro.
it can work but I get a netcdf error. I will keep trying.
Cheers,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
- Davide Sangalli
- Posts: 614
- Joined: Tue May 29, 2012 4:49 pm
- Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
- Contact:
Re: Bands interpolation does not work with T-rev symmetry
Ok. Try to post error, I'll check it.
D.
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
- Contact:
Re: Bands interpolation does not work with T-rev symmetry
OK,
now it works nicely.
I post here the steps I have followed.
p2y -n --------------- Generate the SAVE directory without inversion symmetry
yambo ---------------- Initialize
Copy the ndb.QP file to the new SAVE file
ypp -s b ----------------
Set the variable
GfnQPdb= "E < ./SAVE/ndb.QP"
and that it is!
Alejandro.
now it works nicely.
I post here the steps I have followed.
p2y -n --------------- Generate the SAVE directory without inversion symmetry
yambo ---------------- Initialize
Copy the ndb.QP file to the new SAVE file
ypp -s b ----------------
Set the variable
GfnQPdb= "E < ./SAVE/ndb.QP"
and that it is!
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
-
- Posts: 1
- Joined: Mon Apr 16, 2018 3:13 pm
Re: Bands interpolation does not work with T-rev symmetry
Dear all,
First, I found the new tutorial in
http://www.yambo-code.org/wiki/index.ph ... Structures
cannot be accessed, could you fix it?
Second I am trying to plot the GW band structure of h-BN as the tutorial says, however, even I type
ypp -v
and activated the input: RmTimeRev
I still got a bug report:
_| _| _|_| _| _| _|_|_| _|_|
_| _| _| _| _|_| _|_| _| _| _| _|
_| _|_|_|_| _| _| _| _|_|_| _| _|
_| _| _| _| _| _| _| _| _|
_| _| _| _| _| _|_|_| _|_|
<---> [01] CPU structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 8.000000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 4.71600 4.08418 33.01200
<---> :: K points : 7
<---> :: Bands : 60
<---> :: Symmetries : 24
<---> :: RL vectors : 21817
<---> [04] K-point grid
<---> :: Q-points (IBZ): 7
<---> :: X K-points (IBZ): 7
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] RL shells
<---> [05.04] K-grid lattice
<---> [05.05] Energies [ev] & Occupations
[ERROR] STOP signal received while in :[05.05] Energies [ev] & Occupations
[ERROR] Bands interpolation does not work with T-rev symmetry
I use the newest version which is yambo 4.2.1 . Can anyone tell me how to fix this bug?
Many thanks
Haichang Lu
First, I found the new tutorial in
http://www.yambo-code.org/wiki/index.ph ... Structures
cannot be accessed, could you fix it?
Second I am trying to plot the GW band structure of h-BN as the tutorial says, however, even I type
ypp -v
and activated the input: RmTimeRev
I still got a bug report:
_| _| _|_| _| _| _|_|_| _|_|
_| _| _| _| _|_| _|_| _| _| _| _|
_| _|_|_|_| _| _| _| _|_|_| _| _|
_| _| _| _| _| _| _| _| _|
_| _| _| _| _| _|_|_| _|_|
<---> [01] CPU structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 8.000000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 4.71600 4.08418 33.01200
<---> :: K points : 7
<---> :: Bands : 60
<---> :: Symmetries : 24
<---> :: RL vectors : 21817
<---> [04] K-point grid
<---> :: Q-points (IBZ): 7
<---> :: X K-points (IBZ): 7
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] RL shells
<---> [05.04] K-grid lattice
<---> [05.05] Energies [ev] & Occupations
[ERROR] STOP signal received while in :[05.05] Energies [ev] & Occupations
[ERROR] Bands interpolation does not work with T-rev symmetry
I use the newest version which is yambo 4.2.1 . Can anyone tell me how to fix this bug?
Many thanks
Haichang Lu