Wannier 90 interface in 4.5.2

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pangrt
Posts: 13
Joined: Thu Jun 18, 2020 1:38 pm

Wannier 90 interface in 4.5.2

Post by pangrt » Fri Apr 02, 2021 4:25 am

Dear all
I try to calculate G0W0 bands structure interpolation according to the example 23 of the wannier90 manual. After using ./ypp,
<---> QP @ K 1 - 102 : b 69 - 76
<---> - S/N 007050 -------------------------- v.04.05.02 r.09122 -
<---> QP db read, writing QP corrections in the .eig Wannier90 format
<---> gw.unsorted.eig written
<---> [07] Memory Overview
<---> [08] Game Over & Game summary
An error occurred when using python3 gw2wannier90.py sese mmn amn
python3 gw2wannier90.py sese mmn amn
------------------------------
##############################
### gw2wannier90 interface ###
##############################
Kpoints number: 1024
Exclude bands option is used: be careful to be consistent with the choice of bands for the GW QP corrections.
G0W0 QP corrections read from sese.gw.unsorted.eig
Adding GW QP corrections to KS eigenvalues
Sorting
GW eigenvalues sorted
------------------------------
writing sese.gw.eig
sese.gw.eig written.
------------------------------

----------
AMN module
----------
Created on 2Apr2021 at 5:57: 1 with SCDM
Traceback (most recent call last):
File "gw2wannier90.py", line 208, in <module>
nb, nk, npr = np.array(s.split(), dtype=int)
ValueError: invalid literal for int() with base 10: '35.000000'.
How can i solve this error?
Thanks!
Pangrt
RongTianPang, Inner Mongolia University, Hohhot, China :)

AntimoMarrazzo
Posts: 16
Joined: Fri Jan 22, 2016 2:46 pm

Re: Wannier 90 interface in 4.5.2

Post by AntimoMarrazzo » Fri Apr 02, 2021 5:23 pm

Dear Pangrt,

could you upload all the input and output files?
Also it would help if you could specify the version of Wannier90 that you are using.
Thanks.

Cheers,
Antimo
Antimo Marrazzo
University of Trieste
Physics Department
Strada Costiera 11, 34151 Trieste (Italy)

pangrt
Posts: 13
Joined: Thu Jun 18, 2020 1:38 pm

Re: Wannier 90 interface in 4.5.2

Post by pangrt » Sat Apr 03, 2021 1:25 pm

Dear Antimo,
Thank you for your reply.I am using wannier-3.1.0.
I found out that the reason for the error was that I used <auto_projections = .true.> instead of
<Begin Projections
C1:sp2;pz
C2:pz
End Projections>. This caused gw2wannier90.py to not run properly.
Thanks!
Pangrt
RongTianPang, Inner Mongolia University, Hohhot, China :)

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