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ypp input flag descriptions?
Posted: Fri Jul 03, 2020 8:30 am
by soumyadeepghosh35
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
Re: ypp input flag descriptions?
Posted: Fri Jul 03, 2020 9:04 am
by Daniele Varsano
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
Re: ypp input flag descriptions?
Posted: Fri Jul 03, 2020 9:59 am
by soumyadeepghosh35
Dear Daniele,
Thank you very much for sharing the thread. I will contact Antimo if required.
with many thanks and best regards
Soumyadeep
Re: ypp input flag descriptions?
Posted: Sun Jul 05, 2020 1:12 pm
by AntimoMarrazzo
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
Re: ypp input flag descriptions?
Posted: Wed Jul 08, 2020 6:00 am
by soumyadeepghosh35
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.