EPW Forum

Hi Yi-Ming,

I see that the same temperature ("temps = 1200.0 ! K") for both of your inputs. Can you make sure you have two different temperatures in your inputs?

Thanks,
Gyanu

Hi Hou,

Again, it looks like a memory issue. Can you please increase the number of nodes even a little bit higher?

Thanks!

Gyanu

Hi, You need to set up the following in your epw input, elph = .false. ep_coupling = .false. ephwrite = .false. If you are reading delta and znorm on imaginary-axis from the file, you need to set imag_read=.true. You can find more on "imag_read" here https://docs.epw-code.org/doc/Inputs.html#imag-re...

Hi,
I think you can try to play with the different projections, coarse k-meshes, and frozen windows to see if you can get good Wannier functions with a smaller spread.
Thanks!

Gyanu

Hi simba2828,
Although your Wannier bands fit well with the DFT bands, I see some Wannier functions have a very large spread. Please try to get good Wannier functions with a smaller spread and redo the calculation. This may help.

Thanks!

Gyanu

Hi bkarki724,

I think you are running out of memory. I would suggest to increase the memory in your calculation.

Thanks!

Gyanu

Hi hou,

This is a memory problem. You require 9.4353 Gb per pool for your calculation. Please increase the memory as required in your computing facility. You can submit the jobs in a partition having large memory or increase the number of nodes.

Thanks!

Gyanu

Hi simba2828, Can you please check first if your Wannierization is good to go for further calculations? You can check the fitting of the Wannier bands with the DFT bands, the symmetry of the Wannier functions, the Wannier function spreads, and the decay of the matrix elements in real space. Thanks! ...

Hi yq_zhao,

Can you please set "nosym=.false." in your nscf calculation and check?

Thanks!

Gyanu

Hi leeru,
Can you please check the following?
dis_froz_min= 6
dis_froz_max= 0.5

I see you have set min=6 and max=0.5. I think it should be reversed.

Thanks!

Gyanu