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  • Convergence control

Convergence control · Changes

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Update Convergence control authored Dec 15, 2020 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Convergence-control.md
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......@@ -13,7 +13,16 @@ npartconveps 1.0e-6 # number of particles convergence epsilon
# default=1.0e-6
```
The solution is regarded as *converged* when all contributions to the energy satisfy `energyconvep` and particle number satisfies criteria `npartconveps`. Info about the status of convergence is printed on standard output.
The solution is regarded as *converged* when all contributions to the energy satisfy `energyconvep` for each entry ($`E_{\textrm{ffg}}=\frac{3}{5}N\varepsilon_F`$):
```math
\dfrac{|E_{\textrm{entry}}^{(i)}-E_{\textrm{entry}}^{(i-1)}|}{E_{\textrm{ffg}}}<\varepsilon_{\textrm{energy}}
```
and particle number satisfies criteria `npartconveps`:
```math
\dfrac{|N_{\sigma}^{(i)}-N_{\sigma}^{(input)}|}{N_{\uparrow}^{(input)}+N_{\downarrow}^{(input)}}<\varepsilon_{\textrm{npart}}
```
Info about the status of convergence is printed on standard output.
Example of a report for converged solution for input parameters:
```bash
Na 17 # requested particle number, spin-a
......
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