ypp input flag descriptions?

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soumyadeepghosh35
Posts: 22
Joined: Tue Jun 04, 2019 11:54 am

ypp input flag descriptions?

Post by soumyadeepghosh35 » Fri Jul 03, 2020 8:30 am

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
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

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Daniele Varsano
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Re: ypp input flag descriptions?

Post by Daniele Varsano » Fri Jul 03, 2020 9:04 am

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
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/

soumyadeepghosh35
Posts: 22
Joined: Tue Jun 04, 2019 11:54 am

Re: ypp input flag descriptions?

Post by soumyadeepghosh35 » Fri Jul 03, 2020 9:59 am

Dear Daniele,
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

AntimoMarrazzo
Posts: 8
Joined: Fri Jan 22, 2016 2:46 pm

Re: ypp input flag descriptions?

Post by AntimoMarrazzo » Sun Jul 05, 2020 1:12 pm

soumyadeepghosh35 wrote:
Fri Jul 03, 2020 8:30 am
Can anyone please share the link where I get ypp input flag description?
Dear Soumyadeep,

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
"wannier" triggers the yambo/wannier90 interface, while "Seed" is just the seed name you have in wannier90.

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
EPFL STI IMX THEOS
ME-D2 1326 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)

soumyadeepghosh35
Posts: 22
Joined: Tue Jun 04, 2019 11:54 am

Re: ypp input flag descriptions?

Post by soumyadeepghosh35 » Wed Jul 08, 2020 6:00 am

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.
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

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