Dear Mina: This is the offending line:
MD.MaxForceTol 0.04 eV You need to specify a force in appropriate units. Either eV/Ang or Ry/Bohr will work. As you reed the error message, it says you use eV (then white space) which does not match the units of a force (eg, Ry/Bohr or eV/Ang). ________________________________ From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of Mina Sedighi <msedi...@uwaterloo.ca> Sent: Monday, February 25, 2019 2:23:15 PM To: siesta-l Subject: [SIESTA-L] unit's physical dimensions don't match 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
