
 <VERSION>
 AUTHOR : Mohan Chen
 StartDate : 2009-4-01
 LastModify: 2012-6-27
 LOCATION : LQCC, Hefei, China
 EMAIL : mohan@mail.ustc.edu.cn
 Description : Calculate the coefficients C4 of f(r) in Spherical Bessel Basis J(qr).
 Formula : C4 = integral(r)[ f(r)*jl(qr)*r^{2} ]dr 
 P.S. : We default consider f(r) read from file is in the form : ( f(r) * r ).
</VERSION>

<INPUTS>
                  50 Energy cutoff(Hartree.).
                   6 rcut (a.u.)
                  13 eigenvalue number( sqrt(ecut*2)*rcut/PI ).
               1e-12 tolerence to calculate eigenvalue.
                   1 Number of atom types.
                   N Atom Label.
                   2 Number of atoms.
                   1 start band index.
                   5 ended band index.
</INPUTS>

<Spillage>
                   5 kinds of structures.
Average Spillage Value
        1        7.650351e-03
        2        8.278485e-04
StructureIndex 1
        1        1.506165e-02
        2        1.055605e-03
StructureIndex 2
        1        1.188785e-02
        2        8.129575e-04
StructureIndex 3
        1        4.682161e-03
        2        5.446124e-04
StructureIndex 4
        1        2.776286e-03
        2        7.192063e-04
StructureIndex 5
        1        3.843813e-03
        2        1.006862e-03
</Spillage>

<Metropolis>
              0.0001 Start temperature (Kelvin) for spillage minimization.
                 0.8 Decreasing rate of temperature.
                  20 Number of different temperature (for spillage).
                 500 Number of steps for each temperature (for spillage).
                0.01 Start temperature (Kelvin) for kinetical energy minimization.
                 0.8 Decreasing rate of temperature.
                  15 Number of different temperature (for kinetical).
                 500 Number of steps for each temperature (for kineitcal).
</Metropolis>

<Coefficient>
                   5 Total number of radial orbitals.
                Type                   L        Zeta-Orbital
                   1                   0                   1
    1.999250044317221e-01    3.751969227337711e-01    3.432456765469037e-01    2.073584732609919e-01
    9.314691687667399e-02    8.397333486846110e-03   -2.971227959854509e-02   -5.161837730564619e-02
   -3.825865671040287e-02   -3.725717664915303e-02   -1.721754715716488e-02   -1.032500537125548e-02
    2.680443619439835e-03
                Type                   L        Zeta-Orbital
                   1                   0                   2
   -1.702201715837411e-01    2.534007267810289e-01    4.887362562363810e-01    5.222000416077341e-01
    2.303128136068122e-01    6.200314129285323e-02   -1.163467400337028e-01   -8.589629116750186e-02
   -9.849972164762605e-02   -4.268996523281798e-02   -4.280491608417234e-02    1.873760994926852e-03
   -8.465565474560767e-03
                Type                   L        Zeta-Orbital
                   1                   1                   1
    2.164535445775128e-01    4.057854806094318e-01    4.860981982244601e-01    4.610002966249457e-01
    4.348890879607927e-01    3.597243631643592e-01    3.151509983240102e-01    2.482409366723193e-01
    2.060250123843398e-01    1.438627040954304e-01    1.212396898433255e-01    6.845202427155371e-02
    5.536401417985657e-02
                Type                   L        Zeta-Orbital
                   1                   1                   2
   -3.762037711323521e-01   -8.878396866870972e-02    1.301874756443146e-01    4.323635550163406e-01
    3.947292980338761e-01    4.669327397849226e-01    2.752635189166638e-01    2.884392112197917e-01
    1.505049040360807e-01    1.930244452517024e-01    6.344469423490053e-02    8.710526756514543e-02
   -9.116840805608572e-03
                Type                   L        Zeta-Orbital
                   1                   2                   1
    2.785031543681187e-01    5.400225379952365e-01    5.488699171620391e-01    5.010628504779375e-01
    4.158002517627723e-01    3.185818250191300e-01    1.814577097580852e-01    6.383727531458160e-02
    1.960085784964030e-02   -5.510117995398617e-03   -7.386234028268464e-03   -4.190523892239696e-02
   -1.545032687222988e-02
</Coefficient>

<Mkb>
                   2 Total number of orbitals optimized levels.
Bands start from 0
Bands ended at 5
Optimized bands number 5
Spillage per band is 2.000000000000000e-01

Fill Left Hilbert space of each band(average) by LCAO for Level 1
BANDS            New Fill          Total Fill       Left Spillage
    1    1.9779943263e-01    1.9779943263e-01    2.2005673718e-03
    2    1.9946785652e-01    1.9946785652e-01    5.3214348069e-04
    3    1.9863039476e-01    1.9863039476e-01    1.3696052437e-03
    4    1.9911764330e-01    1.9911764330e-01    8.8235670366e-04
    5    1.9733432171e-01    1.9733432171e-01    2.6656782927e-03
New   Fill Contribution = 9.9234964891e-01
Total Fill Contribution = 9.9234964891e-01
Left spillage = 7.6503510925e-03

Fill Left Hilbert space of each band(average) by LCAO for Level 2
BANDS            New Fill          Total Fill       Left Spillage
    1    2.0431561108e-03    1.9984258874e-01    1.5741126105e-04
    2    4.7700392608e-04    1.9994486045e-01    5.5139554606e-05
    3    1.2339426427e-03    1.9986433740e-01    1.3566260096e-04
    4    6.9334367966e-04    1.9981098698e-01    1.8901302400e-04
    5    2.3750561983e-03    1.9970937791e-01    2.9062209440e-04
New   Fill Contribution = 6.8225025575e-03
Total Fill Contribution = 9.9917215146e-01
Left spillage = 8.2784853502e-04
<Mkb>