[QE-users] thermal conductivity tensor with spin-orbit coupling quantum espresso-interface-BoltzTrap does not work

Dear Quantum espresso users, I have tried to calculate thermal conductivity tensor using BoltzTrap code interfaced with quantum espresso. I need to get the result with spin-orbit coupling. But I cannot see any such usage is mentioned in quantum espresso interface BoltzTrap. I tried to use

[QE-users] Need to generate xcrysden mpeg file

Dear QE users I would like to generate mpeg file from xcrysden but need mpeg.encode - *mpeg_encode:* - Home page:http://bmrc.berkeley.edu/research/mpeg/mpeg_encode.html - Download: http://bmrc.berkeley.edu/ftp/pub/multimedia/mpeg/encode/mpeg_encode-1.5b-src.tar.gz but this

[QE-users] Soft Hydrogen Pseudopotentials

Hi all, I want to use hydrogen to passivate the bottom surface of a surface slab. However, I notice that H PPs usually require a high ecutwfc, which restricts the size of the system I can consider. Are there any PPs with lower required ecutwfc available for that purpose? And would this

[QE-users] GIPAW Segmentation Fault

Hello, I've been trying to do g factor calculations in GIPAW working for a few days now. I keep getting a segmentation fault (below) no matter how I compile it on our cluster. Does anyone have a good idea of what might be causing this? forrtl: severe (174): SIGSEGV, segmentation fault