EPW Forum

Hi Sridhar and Carla

How did you solve this issue? I am having same issue in my calculations of hydrocarbons.

Regards
Nadeem

I also did for Al and it works well with very small differences that I guess come from numerical errors.

Thank you Samuel for the prompt reply. I did use asr_typ='crystal' both in q2r.x and epw but getting same results. Are Imaginary modes in DFPT results the reason? Actually removing imaginary modes in doped aromatic hydrocarbons (I am working on) is quiet hard. Would you please suggest me some way to ...

Hi Phonon frequencies in my calculation have a lot of mismatch between DFPT and EPW. I put iverbosity=1 and from comparison of printed frequencies in epw output I found that EPW is not reading dynamical matrices correctly. I did try using both simple and crystal ASR types but results are same. From ...

Hi I am working on alkali doped organic superconductor. It is 70 atoms system consisting of K, C & H atoms. I have some questions regarding wannierization. I gave random wannier functions to start wannierzation. Here are the the spreads of wannier functions after running wannier90. Final State WF ...

Thank you Carla

Now it is working fine when I give fermi energy in input and my band structure is reproduced around fermi level. I have one question that how can I know the number of kpoints along k-points path that i gave for band structure plot?
Thank you again for lot of help from you guys

Thank you Carla It helped me to understand many things.

Hi Dear All I am doing el-phonon calculations using EPW-4.1 I am running a 70 atom el-ph calculation with following details coarse grid: 2x2x2 qpoints (8 qpoints) 4x4x4 kpoints (62 points) in nscf calculation fine grid: 2x2x2 qpoints 4x4x4 k-points nbndsub=136 nbndskip=0 and another with 50 etf_mem ...

Hi
how can I know the reasonable number nbndsub. should it be the same as number of bands in nscf calculation? Thanks

Regards
Nadeem

Thank you Samuel I have another question. I am running a 70 atom calculation with following details coarse grid: 2x2x2 qpoints (8 qpoints) 8x8x8 kpoints (512 points) in nscf calculation fine grid: 4x4x4 qpoints 16x16x16 nbndsub=136 nbndskip=0 I am running on 40 cpu in 5 nodes and memory is 64G. How ...