OptaDOS and Hybrid Functional Calculation

optados-developers / optados

Official Repository of the Optados code

http://www.optados.org

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OptaDOS and Hybrid Functional Calculation #36

Closed sajidurehman closed 3 years ago

sajidurehman commented 3 years ago

Hi Developers, I am trying to use the OptaDOS for hybrid functional calculation. I come to know CASTEP does not produce the .dome_bin file when running with hybrid functionals. OptaDOS needs this file for many of its tasks. Then, how could we calculate the electronic band structure and DOS using OptaDOS with CASTEP. Looking forward to yours kind response.

Best Wishes Sajid

ajm143 commented 3 years ago

You can get around this by using fixed smearing, you do not need a .dome_bin file for this.

As this isn't a bug, I'm going to close the ticket. Please use the mailing list in the future.

Andrew.