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General Questions and Answers / How to use SCF data from previous LCAO run for further Analysis?
« on: July 2, 2024, 17:35 »
Hello! This is my first post on the forum. I tried searching for the answer to my question before posting but did not find what I was looking for.
My group is going calculations on a variety of 2D systems. We optimize the geometry/atomic positions of the atoms in our supercell, then import that final opt geometry and do a LCAO run, usually with a denser k-grid, followed by other "post-SCF" Analysis calculations (FatBandstructure, PDOS, PartialElectronDensity, MullikenPopulation, etc.). However, we sometimes like to adjust the parameters within those "post-SCF" Analysis calculations (e.g. the PartialElectronDensity E_min, E_max values), after the first time we run them, for comparison. However, we have to wait for another full LCAO run to complete. Time consuming.
I would like to know how to use the data from an older LCAO run (same material system/configuration) in order to save time when doing the Analysis calculations, so we may change the Analysis input parameters without having to wait for another full LCAO run to converge. The data necessary to do additional Analysis should be there, but I am not sure how to set up the calculation in the Workflow, so the code knows to use the last SCF run from the previous LCAO calculation.
Is this possible and, if so, how may we properly execute such an approach in the Workflow or otherwise.
My group is going calculations on a variety of 2D systems. We optimize the geometry/atomic positions of the atoms in our supercell, then import that final opt geometry and do a LCAO run, usually with a denser k-grid, followed by other "post-SCF" Analysis calculations (FatBandstructure, PDOS, PartialElectronDensity, MullikenPopulation, etc.). However, we sometimes like to adjust the parameters within those "post-SCF" Analysis calculations (e.g. the PartialElectronDensity E_min, E_max values), after the first time we run them, for comparison. However, we have to wait for another full LCAO run to complete. Time consuming.
I would like to know how to use the data from an older LCAO run (same material system/configuration) in order to save time when doing the Analysis calculations, so we may change the Analysis input parameters without having to wait for another full LCAO run to converge. The data necessary to do additional Analysis should be there, but I am not sure how to set up the calculation in the Workflow, so the code knows to use the last SCF run from the previous LCAO calculation.
Is this possible and, if so, how may we properly execute such an approach in the Workflow or otherwise.