Dear All,
I am trying to compute GW band interpolation of FeSe/BaFe2As2 using Wannier-90/YAMBO. An example is demonstrated in "wannier90-3.0.0/examples/example23". But I am unable to get descriptions of input flags used in ypp. It is available for yambo.
Can anyone please share the link where I get ypp input flag description?
with many thanks and best regards
Soumyadeep
ypp input flag descriptions?
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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ypp input flag descriptions?
Soumyadeep Ghosh,
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in
- Daniele Varsano
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Re: ypp input flag descriptions?
Dear Soumyadeep,
you can have a look to this thread and the link indicated in the post for a tutorial on band interpolation using Wannier90. Maybe Antimo can help you on that.
Best,
Daniele
you can have a look to this thread and the link indicated in the post for a tutorial on band interpolation using Wannier90. Maybe Antimo can help you on that.
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/
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Re: ypp input flag descriptions?
Dear Daniele,
Thank you very much for sharing the thread. I will contact Antimo if required.
with many thanks and best regards
Soumyadeep
Thank you very much for sharing the thread. I will contact Antimo if required.
with many thanks and best regards
Soumyadeep
Soumyadeep Ghosh,
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in
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- Posts: 19
- Joined: Fri Jan 22, 2016 2:46 pm
Re: ypp input flag descriptions?
Dear Soumyadeep,soumyadeepghosh35 wrote: ↑Fri Jul 03, 2020 8:30 am Can anyone please share the link where I get ypp input flag description?
the only 2 relevant input flags for ypp are the ones reported in W90 example 23, I copy them here below for convenience:
Code: Select all
wannier # [R] Wannier 90 I/O
Seed= "silicon" # Seed name
I hope it's all clear now, please let us know if otherwise.
As a note, I will coordinate with the other yambo developers to update/improve the ypp documentation on input flags.
Best,
Antimo
Antimo Marrazzo
University of Trieste
Physics Department
Strada Costiera 11, 34151 Trieste (Italy)
University of Trieste
Physics Department
Strada Costiera 11, 34151 Trieste (Italy)
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- Posts: 22
- Joined: Tue Jun 04, 2019 11:54 am
Re: ypp input flag descriptions?
Dear All,
I am getting following error when running gw2wannier-90,
$WAN_UTILITY_DIR/gw2wannier90.py FeSe mmn amn
##############################
### gw2wannier90 interface ###
##############################
Kpoints number: 1728
G0W0 QP corrections read from FeSe.gw.unsorted.eig
Adding GW QP corrections to KS eigenvalues
Sorting
GW eigenvalues sorted
------------------------------
writing FeSe.gw.eig
FeSe.gw.eig written.
----------
AMN module
---------
Traceback (most recent call last):
File "/media/soumyadeep/Jobs/QE/qe-6.5/wannier90-3.0.0/utility/gw2wannier90.py", line 188, in
amn=AMN[BANDSORT[ik],:,ik]
IndexError: arrays used as indices must be of integer (or boolean) type
I do not understand the problem? FeSe.gw.eig is also blank.
I am getting following error when running gw2wannier-90,
$WAN_UTILITY_DIR/gw2wannier90.py FeSe mmn amn
##############################
### gw2wannier90 interface ###
##############################
Kpoints number: 1728
G0W0 QP corrections read from FeSe.gw.unsorted.eig
Adding GW QP corrections to KS eigenvalues
Sorting
GW eigenvalues sorted
------------------------------
writing FeSe.gw.eig
FeSe.gw.eig written.
----------
AMN module
---------
Traceback (most recent call last):
File "/media/soumyadeep/Jobs/QE/qe-6.5/wannier90-3.0.0/utility/gw2wannier90.py", line 188, in
amn=AMN[BANDSORT[ik],:,ik]
IndexError: arrays used as indices must be of integer (or boolean) type
I do not understand the problem? FeSe.gw.eig is also blank.
Soumyadeep Ghosh,
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in
Senior Research Fellow,
HBNI-RRCAT, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in