Hi there From the comment siesta have you and looking at the fdf file it seems you have chosen many different units. Try to convert ev to Ry and work on only one unit Hope that helps. Good luck and let me know how that goes El abed
Sent from my iPhone On 26 Feb 2019, at 8:00 am, Mina Sedighi <[email protected]<mailto:[email protected]>> wrote: 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
