Yambo Community Forum

Dear Developers,

Recently we are using yambo 4.5.3 to calculate GW bandgap for two-dimensional materials, and met a 'Segmentation Error' in the process of initiation, as follows. I have attached the in file here. Could you please tell me how to fix this problem? Thank you very much!

Best regards,
Hao

<---> [01] CPU structure, Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<---> Grid dimensions : 6 6 6
<---> [02.05] Energies [ev] & Occupations
<---> [03] Transferred momenta grid
<---> [04] Bare local and non-local Exchange-Correlation
<01s> [WF-HF/Rho] Performing Wave-Functions I/O from ./SAVE
<01s> [FFT-HF/Rho] Mesh size: 44 44 44
<15s> EXS |# | [002%] 13s(E) 08m-53s(X)Segmentation fault (core dumped)

Dear Dr. Hao Zhang,
the code crash when starting a Hartree Fock calculation and I also notice a very bad ortho-normalization of your states. A possibility could be a problem in the linear algebra libraries which are not compatible with the rest of the compilation, but this is just a hypothesis.
Could you please try to recompile the code by scratch adding this line in the configure command: and report here if the problem persists?

Best,
Daniele

Thank you very much! It works.

Daniele Varsano wrote: ↑Mon Oct 26, 2020 7:23 am Dear Dr. Hao Zhang,
the code crash when starting a Hartree Fock calculation and I also notice a very bad ortho-normalization of your states. A possibility could be a problem in the linear algebra libraries which are not compatible with the rest of the compilation, but this is just a hypothesis.
Could you please try to recompile the code by scratch adding this line in the configure command:

Code: Select all

--enable-int-linalg 

and report here if the problem persists?

Best,
Daniele