... | ... | @@ -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
|
... | ... | |