[DFTB-Plus-User] error for reading charge

[Hongsheng Liu]

Dear Ben,
    Thank you very much!

Best regards,
Hongsheng Liu

2018-07-02 18:48 GMT+02:00 Ben Hourahine <benjamin.hourahine at strath.ac.uk>:

> Hello Hongsheng,
>
> this is due to a drift in the mixer output charges, and can often indicate
> an instability in the SCC cycle.
>
> There will eventually be an option to disable this check in the next code
> release, but for the moment, you may be able to side step this by setting
> the expected charge to be very slightly positive, as the charge.bin file
> contains data with a net charge of 10000.000000-9999.987357, so
>
> Charge = .012643
>
> An alternative option for the current master branch on github is to use
> text based restart files for the charge, and you can edit those to correct
> the missing electron fraction.
>
> Regards
>
> Ben
>
> On 28/06/18 13:15, Hongsheng Liu wrote:
>
> Dear DFTB+ users,
>   I am performing some DFTB calculations for a magnetic system with
> DFTB+17.1. When I stop the calculation and restart it with reading the
> charges.bin file, I got an error as below:
> ERROR!
> -> External file of charges has a total charge:       9999.987357, instead
> of       10000.000000
>
> My input is listed below:
> Geometry = GenFormat {
>  <<< "geo_end.gen"
> }
> Driver = {}
> Hamiltonian = DFTB {
>  SCC = Yes
>  SCCTolerance = 1e-3
>  MAXSCCIterations = 2000
>  OrbitalResolvedSCC = Yes
>  Mixer = Anderson {
>  MixingParameter = 0.02
>  DynMixingParameters = {
>  3.0e-3 0.03
>  3.0e-4 0.15
>  4.0e-5 0.2
>  }
>  }
> ......
>  SpinPolarisation = Colinear {
>  UnpairedElectrons = 1194
>  RelaxTotalSpin = No
>  }
>  ReadInitialCharges = Yes
>   PolynomialRepulsive = {
> .....
>  }
>  OrbitalPotential = {
>   Functional = {FLL}
>   Fe = {
>    Shells = 3
>    UJ = 0.129
>    }
>   }
>  SpinConstants = {
> ......
> }
>  Eigensolver = RelativelyRobust {}
>  Filling = Fermi {
>  Temperature [K] = 300
>  }
>  SlaterKosterFiles = Type2FileNames {
>  Prefix = "./"
>  Separator = "-"
>  Suffix = ".skf"
>  }
> }
>
> The system is neutral and I did not set the total charge in the input
> file. This error happens sometimes, not always. This error happens also for
> DFTB+18.1. This never happens for DFTB+1.3. But DFTB+1.3 is slow. Do
> anybody have the same problem? Any suggestion is welcomed. Thank you.
>
> All the best,
> Hongsheng Liu
>
>
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>
>
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
> 2013/4 THE Awards Entrepreneurial University of the Year
>       2012/13 THE Awards UK University of the Year
>
>    The University of Strathclyde is a charitable body,
>         registered in Scotland, number SC015263
>
>
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