BSE calculation stopped

Can't find a suitable forum for your query? Post it here.

Moderators: Davide Sangalli, Daniele Varsano, andrea.ferretti, andrea marini, Conor Hogan, myrta gruning

User avatar
Daniele Varsano
Posts: 2660
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: BSE calculation stopped

Post by Daniele Varsano » Tue Feb 16, 2021 2:31 pm

Dear Ezekiel,
alpha it is not plotted because even if the system is 2D yambo cannot define the non periodic length of the cell needed for the refactor of alpha.
The condition is that there must be one cell unit vector _|_ to the 2D non periodic plane that must contain both the other two cell vectors.
Please see the warning in the report:

Code: Select all

[code] [WARNING]Non periodic geometry and unit cell are incompatible
[/code]

This is due because your A3 cell unit vector cell has small numbers n the first two component.

Code: Select all

Direct Lattice(DL) unit cell [iru  /  cc(a.u.)]
  A1 = 1.000000 -.1873E-6 -.3338E-7      5.940704 -.9638E-6 -.1429E-5
  A2 =-0.500000  1.000000 0.4477E-7     -2.970353  5.144801 0.1916E-5
  A3 =-.2374E-5 0.3449E-5  1.000000     -.1410E-4 0.1774E-4  42.79823
In order to have the alpha you should consider to repeat the calculation using A3=(0,0,1).
Or as the vector is "nearly" orthogonal, you can just multiply the eps spectrum for the correct factor, note they are proportional.

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/

ezekiel
Posts: 7
Joined: Fri Oct 02, 2020 11:01 pm

Re: BSE calculation stopped

Post by ezekiel » Wed Feb 17, 2021 12:56 pm

Dear Daniele,
I repeated the calculation using A3=(0,0,1) and I have the expected output files including that of alpha. I thank you for your time and the fruitful discussions.
Oyeniyi Ezekiel,
Theoretical Physicist,
Department of Physics,
University of Ibadan, Nigeria

User avatar
Daniele Varsano
Posts: 2660
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: BSE calculation stopped

Post by Daniele Varsano » Wed Feb 17, 2021 2:02 pm

Dear Ezekiel,

Great it worked!
Don't hesitate to post in the forum in the future if you need clarifications.
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/

Post Reply