Hi Andres
The keyword SYMMETRY MONOCLINIC_GAMMA_AB changes the cell as requested. Drop that keyword, if you want to keep the cell vectors from your input.
HTH
Matthias
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Yes, you can try KEEP_ANGLES, but this is not exactly the same constraint, because a and b are allowed to differ in length.
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Without the full input, it is difficult to give further hints.
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You can try to drop the keyword FORMAT DCD_ALIGNED_CELL or use just FORMAT DCD instead.
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CP2K always initializes the cell by aligning the lattice vector a with the x axis and then the vector b is placed in the xy plane, even if A, B, and C are explicitly specified in the input. That transformation should not matter as the atomic coordinates are transformed accordingly. Sorry, could have noted that earlier.
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Dear Andres
If I am not mistaken, the transformation is directly performed after the cell information has been read from the input. Thus all calculations in CP2K are done with that transformed cell including the first SCF.
Best
Matthias
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Dear Andres
As I said, the transformation is always carried out, even with a GEO_OPT run. The initial cell expression at the top of the CP2K output files reflects only what CP2K read from the input file. At the start of the GEO_OPT run, in contrast to the CELL_OPT run, there is no cell printout, but you can perform a GEO_OPT run and request the .cell file output. You will then see that the first row in the cell file is already the transformed cell.
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Dear Andres
You are right, the behavior of GEO_OPT and CELL_OPT is indeed different. Sorry, I missed that. Meanwhile, I checked the code. With CELL_OPT, the cell matrix is always transformed to a triangular form for non-orthorhombic cells and there is currently no way to change that by any input key. The triangular cell matrix setup/transformation makes sense for some cases (e.g. when ABC and ALBEGA are specified), but I am not sure if that is always needed. The fix would be easy, but it could have many unforeseen side effects. I have to perform further checks.
.
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