limitations
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limitations [2013/02/28 13:31] – created daniel | limitations [2018/01/05 10:48] (current) – daniel | ||
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- | __NOTOC__ | + | ~~NOTOC~~ |
+ | ====== Limitations ====== | ||
+ | ---- | ||
Limitations of the current implemetation: | Limitations of the current implemetation: | ||
===== Spline Interpolation ===== | ===== Spline Interpolation ===== | ||
- | At the moment, | + | At the moment, |
- | For analytic potentials this is not a problem, because the functions are sampled very densely. (This is defined by APOT_STEPS in < | + | For analytic potentials this is not a problem, because the functions are sampled very densely. (This is defined by APOT_STEPS in '' |
- | <!--It is planned to implement different potential specifications, | + | < |
===== Transferability ===== | ===== Transferability ===== | ||
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===== Experimental values as reference data ===== | ===== Experimental values as reference data ===== | ||
- | '' | + | //potfit// does not use experimental data during force matching, the potentials are adapted exclusively to ab-initio data, which means they cannot exceed the first principles calculations in physical correctness. While in principle implementing the comparison to experimental values is straightforward, |
limitations.1362054685.txt.gz · Last modified: 2013/02/28 13:31 (external edit)