Dear QE users,
I am trying to calculate the optical properties of a material using the simple
package as a part of GWW. As it is an insulator, I am using simple_bse, which
requires a GW calculation. An example is included in GWW/examples/example05.
However, this example terminates with an error for me when running head.x:
Error in routine initialize_grid_variables (1):
problems reading u
I can solve this problem by running a phonon calculation beforehand using ph.x
in a small system like bulk silicon; however, the real system I wish to
investigate is far too large for phonons to be calculated in a reasonable
amount of time. The curious thing is that the example omits an input file for a
phonon calculation, and this tutorial found on the quantum espresso webpage
does not include phonon calculations either:
https://www.quantum-espresso.org/wp-content/uploads/2022/03/tutorial_gwl.pdf
(slide 21 in particular). Is there a solution to this error that does not
involve calculating phonons? Am I doing something wrong with the example?I am using QE version 6.8. My input files are attached. Best wishes, Mathias Driesse California Institute of Technology
si_head.in
Description: si_head.in
si_scf_k.in
Description: si_scf_k.in
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