[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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