double-grid (dg) analysis for BSE
Posted: Sun Nov 05, 2017 8:56 am
Dear Sir,
I have a small query about using double-grid (dg) analysis for BSE :
I tested an Si bulk BSE calculation on double-grid (4 4 4) by generating the Doublegrid netcdf file (ypp -m) and it worked fine.
However, when I tested the same by including the electron-phonon correction in BSE, the code complains while solving linear algebra part after kernel (used inversion solver with full perturbative). I realized that my elph was done on a lower scf and nscf grid (2 2 2) while BSE is on dg (4 4 4), so there could be a grid-mismatch. Am I correct?
Is there any trick such that elph is done on a lower scf and nscf grid say 2 2 2 but compatible with BSE done on dg, say 4 4 4?
Your answer would be very helpful for me...
Thanks.
Sitangshu
I have a small query about using double-grid (dg) analysis for BSE :
I tested an Si bulk BSE calculation on double-grid (4 4 4) by generating the Doublegrid netcdf file (ypp -m) and it worked fine.
However, when I tested the same by including the electron-phonon correction in BSE, the code complains while solving linear algebra part after kernel (used inversion solver with full perturbative). I realized that my elph was done on a lower scf and nscf grid (2 2 2) while BSE is on dg (4 4 4), so there could be a grid-mismatch. Am I correct?
Is there any trick such that elph is done on a lower scf and nscf grid say 2 2 2 but compatible with BSE done on dg, say 4 4 4?
Your answer would be very helpful for me...
Thanks.
Sitangshu