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cell_dofree='volume' not possible #456

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BeZie opened this issue Jan 21, 2020 · 1 comment
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cell_dofree='volume' not possible #456

BeZie opened this issue Jan 21, 2020 · 1 comment
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@BeZie
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BeZie commented Jan 21, 2020

Dear all,

currently a cell_dofree = 'volume' vc-relaxation is not possible as it requires ibrav=1. ibrav=0 is automatically set and cannot be overwritten by the user.

Best regards,
Benedikt
@sphuber
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sphuber commented Jan 21, 2020

Thanks for the report Benedikt. Unfortunately the ibrav is currently indeed automatically set and not allowed to be specified manually. The original reasoning was that because it would be difficult to automatically adapt the ibrav in workflows where the cell is changing. This functionality has been requested before though and I have opened issue #347 for it. If you do not mind, I will close this issue and we can continue the discussion there

@sphuber sphuber closed this as completed Jan 21, 2020
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@sphuber @BeZie