Absorption errors

[Hong Tang]

Dear BGW experts,

In a GW+BSE run, 

in 08-sigma, I calculated 18 valence and 18 conducting bands of quasiparticle energies. in eqp1.dat 

In 09-kernel, I calculated 20 valence and 20 conducting bands of BSE kernel on the 04-wfn_co q grid.

In 10-absorption, I set "

number_val_bands_coarse 18
number_val_bands_fine 6
number_cond_bands_coarse 18
number_cond_bands_fine 6

" 

But the absorption run got errors"

...

...

...

Assembling spin-singlet kernel.
 Calculating Coulomb potential v(q) for 256 q-points.
 Performing kernel interpolation.
 ERROR: incompatible values found in file "bsemat.h5".
 Quantity: # of val. bands
 Expected: 18
 Got: 20

ERROR: Incompatible values in file "bsemat.h5".


Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x7f9606ab5862 in ???
#1  0x7f9606ab48f5 in ???
#2  0x7f96066428ff in ???

...

...

..."

Does this mean I have to re-do 09-kernel with 18 v and 18 c bands? 

Is there any way that I can still use the results of "bsemat.h5" with 20 v ans 20 c bands? is there any setting for this? or how? 

Appreciate your help very much!

Best,

Hong

[Rafael Rodrigues Del Grande]

Hi Hong,

In principle, you would need to rerun the kernel calculation with 18 cond and 18 val bands. Although I do have a script that makes a copy of bsemat.h5 with a smaller number of bands. You can find it here https://github.com/rafaeldgrande/utilities/blob/main/BGW/kernel/create_kernel_subset.py 

Bests,

Rafael