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  • Convergence control

Convergence control · Changes

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Create Convergence control authored Dec 14, 2020 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Convergence-control.md 0 → 100644
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# Convergence criteria
There are two parameters controlling the computation accuracy of the solution:
```bash
energyconveps 1.0e-6 # energy convergence epsilon
# energy changes between two subsequent iteration
# expressed in units E_ffg needs to be smaller than npartconveps
# for converged solution
# default=1.0e-6
npartconveps 1.0e-6 # number of particles convergence epsilon
# relative difference between obtained particle number
# and total particle number must be smaller than npartconveps
# for converged solution
# 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.
Example of a report for converged solution for input parameters:
```bash
Na 17 # requested particle number, spin-a
Nb 18 # requested particle number, spin-b
energyconveps 1.0e-6 # energy convergence epsilon
npartconveps 1.0e-6 # number of particles convergence epsilon
```
may look like:
```
# CONVERGENCE REPORT PARTICLE NUMBER: it=58
SPINA: NEW= 17 OLD= 17.000003 DIFF= -3.1644056e-06 CONVSTATUS= PASS NPARTCONV= 2.1975596e-09
SPINB: NEW= 18.000001 OLD= 17.999995 DIFF= 5.4727832e-06 CONVSTATUS= PASS NPARTCONV= 2.406396e-08
# CONVERGENCE REPORT ENERGY: it=58
E_kin: NEW= 1.879979 OLD= 1.8799781 DIFF= 8.9986865e-07 CONVSTATUS= PASS
E_pot: NEW= -0.51360103 OLD= -0.51360098 DIFF= -4.7134213e-08 CONVSTATUS= PASS
E_pair: NEW= -0.94237189 OLD= -0.94237177 DIFF= -1.2408755e-07 CONVSTATUS= PASS
E_curr: NEW= 3.5892537e-14 OLD= 9.6882531e-14 DIFF= -6.0989994e-14 CONVSTATUS= PASS
E_potext: NEW= 0 OLD= 0 DIFF= 0 CONVSTATUS= PASS
E_pairext: NEW= 0 OLD= 0 DIFF= 0 CONVSTATUS= PASS
E_velext: NEW= 0 OLD= 0 DIFF= 0 CONVSTATUS= PASS
------------------------------------------------------------------------------------------
E_tot: NEW= 0.42400609 OLD= 0.42400536 DIFF= 7.2864682e-07 CONVSTATUS= PASS
```
# Ajusting of chemical potentials
TODO
Clone repository
  • API version
  • Automatic interpolations
  • Auxiliary tools
  • Browsing the code
  • Broyden algorithm
  • C and CUDA
  • Campaign of calculations
  • Checking correctness of settings
  • Chemical potentials control
  • Code & Results quality
  • Common failures of static codes
  • Common failures of time dependent codes
  • Computation domain
  • Configuring GPU machine
  • Constraining densities and potentials
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