HTST: check force at beginning

spirit-code / spirit

Atomistic Spin Simulation Framework

http://spirit-code.github.io

MIT License

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HTST: check force at beginning #450

Closed SpiritSuperUser closed 5 years ago

SpiritSuperUser commented 6 years ago

It would be useful if the forces are checked at the beginning of a HTST calculation. This would avoid long wrong calculations if the read-in images do not correspond to the minimum or the SP.

GPMueller commented 5 years ago

Implemented with 4f99c20d595ccbf83a01a32dbd76a2c9a4560546. The threshold for convergence is set to 1e-8, which should be usually enough.