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