[DFTB-Plus-User] error for reading charge

Hongsheng Liu lhs.happy2007 at gmail.com
Thu Jun 28 14:15:12 CEST 2018


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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