EPW Forum

Hello Everyone, I tried to run the above calculations twice with 100 processors and it ran for almost one month and then died without finishing. Then I thought of skipping some lowest valence bands to get the calculations done. For this I tried graphene as example, when I use num_wann = num_bands or...

Hello Everyone, I also want to ask about wannier convergence. In most of the cases I can successfully match the DFT and interpolated wannier electronic band structures. But my concern is about the wannier function spreads. I can just go up to 0.001-0.00001 A^2 only. In general spread should also be ...

Hello Everyone, I am calcualating slef energy for bulk mos2. I have a question about the scaling of the code. I used 64 processor and the job did not even finish after 17 days. Here is the input file: -- &inputepw prefix = 'mos2' amass(1) = 32.065, amass(2) = 95.94, outdir = './' iverbosity = 0 ...

Hallo Raxona and Carla,

Thank you very much for your replies. That wrong q point was the problem in the pattern#.xml files. I tested some calculations. It worked out.

Have a good day.

Best wishes,
Dinesh

Hello Raxona and Carla,

Thank you very much for quick reply. But I wonder why does it not even read the very first q-points. Because there <QPOINT_NUMBER type="integer" size="1"> is 1.


Best wishes

Dear Admins, Thank you very much for your replies. I want to ask you one question. Phonon calculations are also very time consuming. I tried to do phonon calculation on every q point separately and then put the prefix.dyn_q#, prefix.dvscf_q# and patterns.#.xml ( in prefix.phsave directory) together ...

Hello Carla, Thank you very much for your reply. Here is the link to pseudopotential files ftp://ftp.abinit.org/pub/abinitio/Psps/GGA_FHI/42-Mo.GGA.fhi I converted this file to UPF for using in quantum espresso. Actually I solved the problem. I was using ecutrho = 4*ecutwfc+X(X= some integer). When ...

Hello Dr. Samuel Ponc, Thank you very much for your reply. I am using the new EPW 4.0, and the problem mentioned previously is solved. Now I am trying the same calculations for bulk MoS2. I came across this error: Error in routine calbec (3): size mismatch I am using the uniform k-grid for wannieriz...

Hello Everyone, I am using EPW_v2.3.5. I am trying to calculate electron self-energy. I have successfully done it for bulk silicon and graphene. Now I am trying for Mos2, I am facing the following error from readmat : error # 1 wrong qpoint which means mismatch of q-points between the epw.in and prf...