EPW Forum

Hi Rijan,

Depends on which calculation you are trying to restart. If it is some quantity on fine-grid such as transport coefficients, there are tags such as "restart= .true." that can work.
For coarse grid calculation, there is no restart feature at this moment.

Best,
Sabya.

Hi Wu, What you need to do is "$MPIRUN $execute_epw -nk $SLURM_NPROCS -inp epw.in > epw.out". Same for epw2.in ($execute_epw -nk $SLURM_NPROCS -inp epw2.in > epw2.out"). The issue here is that you have 8 tasks which need to be k-parallelized using "-nk". EPW only parallelizes over k-gird. Hence, whe...

Hi Wu, As the error suggests, the number of tasks "#SBATCH -n 8 " (8 in your case) should be the same as the number of k-point parallelization. Simply put for your case you should use, "mpiexec.hydra -n $SLURM_NPROCS <location of QE bin>/epw.x -nk $SLURM_NPROCS -in <input>" Notice -nk should be the ...

Hi Rijan,

In that case your nbndsub should be 40 and not 56.

Best,
Sabya.

Hi Rijan,

Please attach your files in order for us to debug. I am not sure what code is even reading in your case since you are supplying both filkf and nkf. You are supposed to supply either of them but not both.

Best,
Sabya.

Hi Rijan,

As the error says, you should define either "filkf" or nkf" and not both as you have in your input file.

Best,
Sabya.

Hi Rijan, What you have mentioned in the post and your epw1.in appear different. As you said you have 2 Hf atoms so 2*5(d)=10, and 8 Te atoms so 8*3(p)=24. So in total your nbndsub=34 if you are not performing a non-collinear calculation. Please check again. Otherwise, attach all your files so that ...

Hi Felix,

Thanks for pointing out. Indeed the link did not work. It has now been fixed.

Best regards,
Sabya.

Hi Liu and mxh, The system_2D in EPW 5.8 has been implemented using multiple formalisms. As already mentioned in the description of the input variables, I am mentioning it here again, the dipole_sp option will perform 2D truncation using "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.15...

Hi Yao, Indeed, that is quite long but what I can see in your input is that you are using 128 bands. That is quite a lot!. Also, keep in mind that epw is only parallelized over the k-points. Therefore, since you have very few k-points (ignoring symmetries: 216) most of the processors are probably no...