EPW Forum

Dear shasha,

If you want an up-to-date version of the files, you can also look into q-e/test-suite/not_epw_comp

Best,
Samuel

Hello Muhammad,

It looks like your fortran compiler might not be working or not in your PATH.

What do you get when you do "gfortran --version" and "mpirun --version" ?

Best,
Samuel

Hello, The answer is that no version of EPW is working with QE 5.1.0. EPW v3.0 is working with QE 4.0.3 EPW v4.0 is working with QE 5.4.0 EPW v4.1 is working with QE 6.0 EPW v4.2 is working with QE 6.1 EPW v4.3 is working with QE 6.2 EPW v5.0 is working with QE 6.3 EPW v5.1 is working with QE 6.4 Be...

Dear Jae-Mo Lihm,

Thanks for reporting.
I have made a PR:

https://gitlab.com/QEF/q-e/merge_requests/561

Best,
Samuel

Hello Xiaowei, From Ziman, it should be "the number of electrons contributing to the mobility". This is indeed vague. I originally interpreted this as the number of electrons in the last shell. However, a better way could be to count the number of electrons around a small energy windows ar...

Hello,

Not by default. You need to look into the subroutines ephbloch2wane and ephbloch2wanp which are responsible for the two step transformation from coarse Bloch space to real space.

Best,
Samuel

Hello, Care must be taken when doing 2D materials. You can treat the 2D materials as 3D. For this you should place a few points along the z direction. You might try something like nkf1 = 240 nkf2 = 160 nkf3 = 20 nqf1 = 120 nqf2 = 80 nqf3 = 20 nk1 = 24 nk2 = 16 nk3 = 4 nq1 = 12 nq2 = 8 nq3 = 4

Hello, Oh I see. Well, clearly the "coarse" grid is not coarse at all. I can see that the user is using: nk1 = 24 nk2 = 24 nk3 = 24 which is very dense. The idea of our software EPW is precisely to avoid having to use such dense coarse grids by relying on the properties of MLWF. This seems...

Dear ganwar, It would be very surprising that the generation of .epb files generate a lot of load on your filesystem. Those files are produced locally (.i.e. each cores within a node should be writing on its own scratch with no communication between nodes). They should indeed keep those files until ...

Dear ganwar, Thanks for your message. Can you be more specific on the type of calculation the user is running ? A traditional EPW calculation will write .epb files (local on each node) as well as a .epmatwp1 file. However that later file is then indeed read using MPI_READ (i.e. all the cores are rea...