Hello,
I was just simply testing ISIF = 5 with LATTICE_CONSTRAINTS = .TRUE. .TRUE. .FALSE. for a 2D material and I noticed that the Z dimension of the supercell changes during a minimization.
Is it a bug or I'm missing something here?
Bests,
Reza.
ISIF = 5 with LATTICE_CONSTRAINTS
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reza_namakian1
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alexey.tal
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Re: ISIF = 5 with LATTICE_CONSTRAINTS
Dear Reza,
Sorry for the late reply and thank you for your report.
The support for LATTICE_CONSTRAINTS tag in combination with ISIF=5 has not been implemented yet. But thank you for bringing this issue to our attention. We will implement it and make the feature available in one of the upcoming releases.
Best wishes,
Alexey