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Hello, I'm having some issues with the restart of a derivative coupling calculation when using the keyword orbitals_type : 'both' in my yml input.
With orbitals_type : 'both', if a job is stopped after the calculation of the first few points, a restart will recalculate all the points from the beginning. On the other hand, when using the same yml input without orbitals_type : 'both' (line commented with #), a restart will correctly take place, thus recognizing that the first few points have already been calculated.
I attach you my yml input file. I'm working with the last versions of both qmflows and nano-qmflows and cp2k/7.1.0.
Hello, I'm having some issues with the restart of a derivative coupling calculation when using the keyword orbitals_type : 'both' in my yml input.
With orbitals_type : 'both', if a job is stopped after the calculation of the first few points, a restart will recalculate all the points from the beginning. On the other hand, when using the same yml input without orbitals_type : 'both' (line commented with #), a restart will correctly take place, thus recognizing that the first few points have already been calculated.
I attach you my yml input file. I'm working with the last versions of both qmflows and nano-qmflows and cp2k/7.1.0.
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