Dear Yambo developers,
I runned GW calculation and then I wanted to obtain GW bands with ypp -y -s b. However my calculation stops at the step " <20s> P0001: PPs rotation | | [000%] --(E) --(X)". What could be the problem?
ypp PPs rotation
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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ypp PPs rotation
Burak Ozdemir
Post-doc,
University of Nantes, France
Post-doc,
University of Nantes, France
- Daniele Varsano
- Posts: 3876
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: ypp PPs rotation
Dear Burak,
this should be done in two steps:
> ypp -y
edit the generated input file to remove the time-reversal symmetry and run ypp.
This will create a new directory were the symmetries are removed.
Enter in the directory and run the yambo setup (yambo -i )
and next the band interpolation (ypp -s b).
I'm not sure if it still needed to remove the TR symmetry.
If you still encounter problems, please post here again by attaching your input files.
Best,
Daniele
this should be done in two steps:
> ypp -y
edit the generated input file to remove the time-reversal symmetry and run ypp.
This will create a new directory were the symmetries are removed.
Enter in the directory and run the yambo setup (yambo -i )
and next the band interpolation (ypp -s b).
I'm not sure if it still needed to remove the TR symmetry.
If you still encounter problems, please post here again by attaching your input files.
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/
-
- Posts: 91
- Joined: Tue Sep 09, 2014 7:57 pm