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OptaDOS and Hybrid Functional Calculation #36

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sajidurehman opened this issue Jan 5, 2021 · 1 comment
Closed

OptaDOS and Hybrid Functional Calculation #36

sajidurehman opened this issue Jan 5, 2021 · 1 comment

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@sajidurehman
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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
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ajm143 commented Jan 6, 2021

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.

@ajm143 ajm143 closed this as completed Jan 6, 2021
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@ajm143 @sajidurehman