Yambo Community Forum

Posted: **Sun Dec 27, 2020 5:16 am**

Dear develope
I am trying to converge BSE calculations for silicon and I need bands range larger than +/- 8, however my BSE calculations for bands range larger than +/- 8 are cancelled. I shared my files below.

https://drive.google.com/file/d/11FN-o0 ... sp=sharing

Regards,
Burak Ozdemir

Posted: **Sun Dec 27, 2020 7:48 am**

Dear Burak,
please check the dimension of your BSE matrix

Code: Select all

BSK|Identifier              :  9454
|Dimension               :  450560

Such a matrix would require more than 1500Gb of memory.

Suggestion:
Use FCC bravais lattice: in this way you have 2 atoms per cell:

Code: Select all

 ibrav=  2,
..
ATOMIC_POSITIONS (alat)
 Si 0.0000000000 0.0000000000  0.0000000000
 Si 0.2500000000 0.2500000000  0.2500000000

and you will need fewer bands to converge.

Best,
Daniele

Yambo Community Forum

BSE calculation cancelled

BSE calculation cancelled

Re: BSE calculation cancelled