As the error message states: One of your variables has unit eV but expects Ry/Bohr
This is your error: (a force is not eV, rather Ry/Bohr or its other variants, eV/Ang) MD.MaxForceTol 0.04 eV Den man. 25. feb. 2019 kl. 22.01 skrev Mina Sedighi <msedi...@uwaterloo.ca>: > Dear Siesta users and developers, > > > I am performing a CG simulation on a battery system. at the first of > simulation I receive the following error: > > > ERROR > > FDF module: fdf_convfac: unit's physical dimensions don't match: eV > , Ry/Bohr > > This is my .fdf parameters: > > > SystemLabel batt_Without_G > SystemName batt_control > > NumberOfSpecies 5 > NumberOfAtoms 2438 > > %block ChemicalSpeciesLabel > 1 25 Mn > 2 8 O > 3 1 H > 4 30 Zn > 5 16 S > %endblock ChemicalSpeciesLabel > > PAO.BasisType split > PAO.BasisSize DZP > PAO.EnergyShift 0.01 RY > MeshCutoff 400 Ry > #kgrid.Cutoff 8.73 Ang # half of the smallest lattice vector > SCF.Mix Hamiltonian > SCF.Mixer.Method Pulay > MaxSCFIterations 10000 > SCF.H.Tolerance 1.d-3 ev > SCF.Mixer.Weight 0.3 > > ElectronicTemperature 300 K > > MD.TypeOfRun CG > MD.Steps 10000 > MD.MaxDispl 0.05 Ang > MD.MaxForceTol 0.04 eV > MD.UseSaveCG true > MD.UseSaveXV true > > atom from 1 to 133 > LatticeConstant 1 Ang > %block LatticeVectors > 17.4600000000 0.0000000000 0.0000000000 > -10.0000000000 17.3205080757 0.0000000000 > 0.0000000000 0.0000000000 116.9600000000 > %endblock LatticeVectors > > SystemLabel.STRUCT_OUT true > SystemLabel.STRUCT_NEXT_ITER true > LongOutput true > WriteKpoints > WriteKbands > WriteCoorStep > WriteForces > WriteEigenvalues > WriteWaveFunctions > WriteMullikenPop 1 > WriteOrbMom > SaveElectrostaticPotential > SaveTotalPotential > > AtomicCoordinatesFormat Ang > > Please let me know what is wrong in my simulation. Thank you so much. > > > Best regards, > > Mina > > -- Kind regards Nick
