EPW Forum

Dear S.Ponce I tested the resistivity calculation by using the python script with Aluminum taking the unit cell volume (108.97 Bohr^3)). Its unit cell is ~ 4 Angstrom. But then the resistivity is more than twice big compare to experimental values. I am not sure why this happens. May I know how can I...

Dear Dr. Ponce Thank you for your reply. Yes. Since Pb is fcc (4 atoms in unit cell) and celldm(1)=9.2225583816 as per the given input scf.in , 196.1075 ~ (9.2225583816^3)/4. This can be the volume of primitive unitcell. However, I am little bit confused about how volume come to the calculation. If ...

Dear developers and EPW users I wanted to calculate " resistivity Vs T " as for Lead (Pd) example in documentation. I could reproduce the graph (Fig.5) for Pb as shown in the EPW website. However I have few problems to apply the given python script to my own system. I appreciate your guida...

Dear developers and experts I have a question regarding elecself, phonselfen, and a2f function calculation. In the diamond example, in the epw.in file, only phonselfen=.true. and elecself and a2f are false. And in epw2.in we calculate elecselfen. My question is, if I want to calculate all elecselfen...

Dear Prof.S. Ponce I am very much interested to attend this workshop. I already submitted the application. But have a little confusion that I didn't get any reply or any other confirmation for my application submission. I suppose my referees have not yet send there recommendation. Is that the reason...

Dear Dr. Carla Thank you very much for your reply. Yes. I think it is great if it is possible to do that. Because I know this EPW code is the only way to get the relaxation time of a system. And mostly for metallic compounds we need to add metallic behavior. I kindly request from you to add this fea...

Dear Developers I need to get the relaxation time of a ferromagnetic system. But when I use nspin=2 with starting_magnetization in the scf.in and nscf.in, the code complains with the error below. from epw_readin : error # 1 El-ph and spin not implemented So could you please let me know if there is o...

Dear Dr. Samuel

Thank you

Yes , it worked.

Have a good day!

Dear Dr. Samuel I am also getting the same error for k-mesh. kmesh_shell_automatic: Singular Value Decomposition has found a very small singular value But I didn't get how to follow your advice "The grid should be between 0 and 1 in very direction. " For my case, I have used K_POINTS autom...

Dear Dr. Samuel Here I attached the electronic bandstructure (DFT and wannier together) and phonon dispersion curves. Fermi energy is 8.4431 eV and I have wannierized 4 bands with sp3 type projections in the epw calculation. I did it because the valance configuration of Al is 3s2 3p1. Since I am int...