EPW Forum

Dear Carla, Yes, I was using example files. For convenience, I copy the input file below. Appreciate your help. &inputepw prefix = 'pb', amass(1) = 207.2 outdir = './' elph = .true. kmaps = .false. epbwrite = .false. epbread = .false. epwwrite = .true. epwread = .false. nbndsub = 8 nbndskip = 10...

Dear All, I am working on the tutorial of Pb with SOC. Electron and Phonon band structure calculations with SOC seems to be fine. But epw calculation produces a lambda which is basically zero. Also, the calculation without SOC can reproduce results on website. I would like to ask how can I diagnose ...

I had similar issue before. I still don't know how it works, but I solved the problem by using -npool in the nscf calculation for epw, and then enforce the same -npool in epw calculation. I am not sure if it will work for you, but maybe worth a try...

Dear Sponce,

Yes, removing check works. Thank you very much for your attention.

Dear Sponce,

The issue with this change is that as long as statb(8) is negative, code always raise the error. So, how long mult_unit is doesn't really matter...

Dear Sponce, I still hope that I can figure out this problem. So, I did some more tests. For one system, I found if ecutwfc is small, then the code runs fine; however, if it is large, I had this dvscf reading error. Then, I looked into the code raising the error: #if ! defined(__NAG) ios = fstat ( i...

thank you for your adivce.

size of dvscf file is 9842MB, is that something just impossible?

Dear Sponce,

Yes, dvscf files were generated by the same machine, and other epw calculations on the same machine are fine. I used simply configure - make, how should I use -bytrecl? BTW, the system I am having issue with is large, more than 100 atoms. Is that going to be a problem?

Dear Sponce, Thank you very much! If ecut here means ecutwfc, I am positive that I kept the same ecutwfc in pwscf calculations, phonon calculation after and the nscf calculation for epw after that. I checked data-file.xml to make sure. I noticed some difference in maximum number of G vectors, but ep...

Dear All, I had an error when reading dvscf file as following ===================================== from readdvscf : error # 80 ../phonon/save/prefix.dvscf_q1 too short, check ecut ====================================== I don't think ecut is an input variable, so I don't know what does check ecut me...