1# FDF file for bulk MgO 2 3# General System descriptors 4 5SystemName Magnesium Oxide Crystal # Descriptive name of the system 6SystemLabel MgO # Short name for naming files 7 8NumberOfAtoms 2 # Number of atoms 9NumberOfSpecies 2 # Number of species 10 11%block Chemical_Species_Label 12 1 12 Mg 13 2 8 O 14%endblock Chemical_Species_Label 15 16PAO.BasisSize SZ 17 18# Lattice, coordinates, k-sampling 19 20AtomicCoordinatesFormat ScaledCartesian # Format for coordinates 21AtomicCoorFormatOut Ang 22 23%block AtomicCoordinatesAndAtomicSpecies 24 .000 .000 .000 1 25 .500 .500 .500 2 26%endblock AtomicCoordinatesAndAtomicSpecies 27 28LatticeConstant 4.10 Ang 29 30%block LatticeVectors 31 0.000 0.500 0.500 32 0.500 0.000 0.500 33 0.500 0.500 0.000 34%endblock LatticeVectors 35 36kgrid_cutoff 7. Ang 37 38# DFT, Grid, SCF 39 40XC.functional LDA # Exchange-correlation functional type 41XC.authors CA # Particular parametrization of xc func 42SpinPolarized .false. # Spin unpolarized calculation 43MeshCutoff 200. Ry # Equivalent planewave cutoff for the grid 44MaxSCFIterations 100 # Maximum number of SCF iterations per step 45DM.MixingWeight 0.3 # New DM amount for next SCF cycle 46DM.Tolerance 1.d-4 # Tolerance in maximum difference 47 # between input and output DM 48DM.NumberPulay 3 # Number of SCF steps between pulay mixing 49 50# Eigenvalue problem: order-N or diagonalization 51 52SolutionMethod diagon # OrderN or Diagon 53ElectronicTemperature 5 K # Temp. for Fermi smearing 54 55# Molecular dynamics and relaxations 56 57MD.TypeOfRun cg # Type of dynamics: 58 59# Output options 60 61WriteCoorInitial 62WriteCoorStep 63WriteForces 64WriteKpoints .false. 65WriteEigenvalues .false. 66WriteKbands .false. 67WriteBands .false. 68WriteMullikenPop 1 # Write Mulliken Population Analysis 69WriteCoorXmol .false. 70WriteMDCoorXmol .false. 71WriteMDhistory .false. 72WriteCoorXmol .false. 73 74# Options for saving/reading information 75 76DM.UseSaveDM # Use DM Continuation files 77MD.UseSaveXV .false. # Use stored positions and velocities 78MD.UseSaveCG .false. # Use stored positions and velocities 79SaveRho # Write valence pseudocharge at the mesh 80SaveDeltaRho # Write RHOscf-RHOatm at the mesh 81SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh 82SaveTotalPotential .false. # Write the total pot. at the mesh 83WriteSiestaDim .false. # Write minimum dim to siesta.h and stop 84WriteDenchar # Write information for DENCHAR 85 86