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.
Search found 36 matches
- Sun May 12, 2024 11:34 pm
- Forum: Running the code
- Topic: Error in routine kpmq_map (1): k+q does not fall on k-grid
- Replies: 3
- Views: 123
- Sun May 12, 2024 11:30 pm
- Forum: Compilation
- Topic: Error during benchmarking
- Replies: 3
- Views: 259
Re: Error during benchmarking
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...
- Tue May 07, 2024 6:44 am
- Forum: Compilation
- Topic: Error during benchmarking
- Replies: 3
- Views: 259
Re: Error during benchmarking
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 ...
- Sun May 05, 2024 11:01 pm
- Forum: Running the code
- Topic: param_get_projections: too few projection functions defined
- Replies: 3
- Views: 101
Re: param_get_projections: too few projection functions defined
Hi Rijan,
In that case your nbndsub should be 40 and not 56.
Best,
Sabya.
In that case your nbndsub should be 40 and not 56.
Best,
Sabya.
- Sun May 05, 2024 11:00 pm
- Forum: Running the code
- Topic: Error in routine kpmq_map (1): k+q does not fall on k-grid
- Replies: 3
- Views: 123
Re: Error in routine kpmq_map (1): k+q does not fall on k-grid
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.
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.
- Sat May 04, 2024 9:52 pm
- Forum: Running the code
- Topic: Error in routine epw_readin (1): You should define either filkf or nkf when band_plot = .true.
- Replies: 1
- Views: 94
Re: Error in routine epw_readin (1): You should define either filkf or nkf when band_plot = .true.
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.
As the error says, you should define either "filkf" or nkf" and not both as you have in your input file.
Best,
Sabya.
- Sat May 04, 2024 9:37 pm
- Forum: Running the code
- Topic: param_get_projections: too few projection functions defined
- Replies: 3
- Views: 101
Re: param_get_projections: too few projection functions defined
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 ...
- Sun Jan 21, 2024 1:56 am
- Forum: Running the code
- Topic: crystal_patch.py nowhere to be found
- Replies: 1
- Views: 5151
Re: crystal_patch.py nowhere to be found
Hi Felix,
Thanks for pointing out. Indeed the link did not work. It has now been fixed.
Best regards,
Sabya.
Thanks for pointing out. Indeed the link did not work. It has now been fixed.
Best regards,
Sabya.
- Mon Jan 15, 2024 6:14 pm
- Forum: General discussion
- Topic: system_ 2D in EPW5.8
- Replies: 4
- Views: 5939
Re: system_ 2D in EPW5.8
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...
- Wed Dec 13, 2023 4:05 am
- Forum: Running the code
- Topic: The phonons exported by epw cannot match the phonons exported by matdyn.
- Replies: 5
- Views: 26010
Re: The phonons exported by epw cannot match the phonons exported by matdyn.
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...