SystemName          Bulk SrTiO3
#                   Centrosymmetric paraelectric configuration
#                   LDA-CA
#                   400 Ry
#                   6 x 6 x 6; 0.5 0.5 0.5 MP mesh

SystemLabel         SrTiO3
NumberOfAtoms       5 
NumberOfSpecies     3

%block ChemicalSpeciesLabel
 1  38  Sr
 2  22  Ti
 3  8   O
%endblock ChemicalSpeciesLabel

#
# Basis definition
#

%block PS.lmax
   Sr    3
   Ti    3
    O    3
%endblock PS.lmax

%block PAO.Basis 
Sr   5      1.64000
 n=4   0   1   E   155.00000     6.00000
     6.49993
     1.00000
 n=5   0   2   E   149.48000     6.50000
     6.99958     5.49957
     1.00000     1.00000
 n=4   1   1   E   148.98000     5.61000
     6.74964
     1.00000
 n=5   1   1   E     4.57000     1.20000
     4.00000
     1.00000
 n=4   2   1   E   146.26000     6.09000
     6.63062
     1.00000
Ti    5      1.91
 n=3    0    1   E     93.95      5.20
   5.69946662616249
   1.00000000000000
 n=3    1    1   E     95.47      5.20
   5.69941339465994
   1.00000000000000
 n=4    0    2   E     96.47      5.60
   6.09996398975307        5.09944363262274
   1.00000000000000        1.00000000000000
 n=3    2    2   E     46.05      4.95
   5.94327035784617        4.70009988294302
   1.00000000000000        1.00000000000000
 n=4    1    1   E      0.50      1.77
   3.05365979938936
   1.00000000000000
O     3     -0.28
 n=2    0    2   E     40.58      3.95
   4.95272270428712        3.60331408800389
   1.00000000000000        1.00000000000000
 n=2    1    2   E     36.78      4.35
   4.99990228025066        3.89745395068600
   1.00000000000000        1.00000000000000
 n=3    2    1   E     21.69      0.93
   2.73276990670788
   1.00000000000000
%endblock PAO.Basis 

LatticeConstant     3.874 Ang
%block LatticeVectors
    1.000   0.000   0.000
    0.000   1.000   0.000
    0.000   0.000   1.000
%endblock LatticeVectors

AtomicCoordinatesFormat    Fractional
%block AtomicCoordinatesAndAtomicSpecies
    0.00000000    0.00000000    0.00000000   1  87.62       Sr
    0.50000000    0.50000000    0.50000000   2  47.867      Ti
    0.50000000    0.50000000    0.00000000   3  15.9994     O
    0.50000000    0.00000000    0.50000000   3  15.9994     O
    0.00000000    0.50000000    0.50000000   3  15.9994     O
%endblock AtomicCoordinatesAndAtomicSpecies

%block kgrid_Monkhorst_Pack
   6   0   0    0.5
   0   6   0    0.5
   0   0   6    0.5
%endblock kgrid_Monkhorst_Pack

XC.functional           LDA
XC.authors              CA 

MeshCutoff              400 Ry

MaxSCFIterations        300
DM.NumberPulay          3 
DM.MixingWeight         0.2000
DM.UseSaveDM            .true. 
DM.Tolerance            0.0001
ElectronicTemperature   0.075 eV
SCF.MixAfterConvergence .false.

Siesta2Wannier90.WriteMmn       .true.
Siesta2Wannier90.WriteAmn       .true.
Siesta2Wannier90.WriteEig       .true.
Siesta2Wannier90.WriteUnk       .true.

Siesta2Wannier90.NumberOfBands  23

Siesta2Wannier90.UnkGrid1       20
Siesta2Wannier90.UnkGrid2       20
Siesta2Wannier90.UnkGrid3       20