Error "Incorrect kinetic energies in epsmat"

[Jinyuan Wu]

Dear BerkeleyGW developers, 

I'm currently trying to perform metallic GW calculation. Since the material is metallic on the DFT level, epsmat.h5 (on a 20 20 1 kgrid) and eps0mat.h5 are calculated in two steps (on a 40 40 1 kgrid). Since the k grid is already kind of dense, parabands is used when obtaining WFN files. The epsmat.h5 matrix is obtained by three epsilon runs on three subsets of the 20 20 1 kgrid; epsmat_hdf5_merge.py is then used to generate the full epsmat.h5 file.

Then, in the sigma step, the following error occurs:

 epsmat: ekold(isrtold(i)) =    0.0000000000000000       ekin =    1373351376603.6543    
  ERROR: Incorrect kinetic energies in epsmat.

I wonder what are possible reasons behind it; the output files imply that all the epsilon runs ended successfully (with "Job done" as the last line). Is there some caveats pertaining to  epsmat_hdf5_merge.py?

Below is where sigma.out stops: 

GPU acceleration is : DISABLED

Algorithms used:          

- mtxel     : CPU_ALGO    

- sigma_gpp : CPU_ALGO

Total number of frequencies in the dielectric matrix: 1

Number of imag. frequencies in the dielectric matrix: 0

Started reading eps0mat.h5 with 1 q-point(s) at 06:57:51.

[ 06:57:51 |   0% ] q-point 1 / 1.

Finished reading eps0mat.h5 at 06:58:16.

Elapsed time: 25 s.

Started reading epsmat.h5 with 120 q-point(s) at 06:58:16.

[ 06:58:16 |   0% ] q-point   1 / 120.

[ 06:58:19 |   2% ] q-point   3 / 120, remaining: 148 s.  

Thanks for any help you are willing to offer. 

Best, 

Jinyuan

[Mauro Del Ben]

Hi Jinyuan,

Can you try to run the entire epsilon in a single calculation? 

Best

-M

--
You received this message because you are subscribed to the Google Groups "BerkeleyGW Help" group.
To unsubscribe from this group and stop receiving emails from it, send an email to help+uns...@berkeleygw.org.
To view this discussion on the web visit https://groups.google.com/a/berkeleygw.org/d/msgid/help/65d67df7-71a2-48eb-96b1-5218accfd7d5n%40berkeleygw.org.