search

ml-evs / matador

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
https://matador-db.readthedocs.io
MIT License
29 stars 19 forks source link

HSE03 Calculation Issue #141

Closed sajidurehman closed 3 years ago

sajidurehman commented 3 years ago

Hi Matthew, I am trying to run the HSE03 calculation with matador. There is some error in dealing with .odi file. Please see the attached files. Could you please guide me how to fix this issue. matador@HSE03.zip

Looking forward to your kind help.

Best Wishes Sajid

ml-evs commented 3 years ago

From memory, CASTEP does not produce the .dome_bin file when running with hybrid functionals. OptaDOS needs this file for many of its tasks. I'm afraid this is something you should raise with the OptaDOS or CASTEP developers.

sajidurehman commented 3 years ago

Thank you for clarifying the issue.