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phonopy 2.47.1-2
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parent folder | download | duplicates (5)
+----------------------------+
| Elk version 3.0.04 started |
+----------------------------+

Date (YYYY-MM-DD) : 2015-06-26
Time (hh:mm:ss)   : 14:39:53

All units are atomic (Hartree, Bohr, etc.)

+-------------------------------------------------+
| Ground-state run starting from atomic densities |
+-------------------------------------------------+

Lattice vectors :
   20.52000000       0.000000000       0.000000000
   0.000000000       20.52000000       0.000000000
   0.000000000       0.000000000       20.52000000

Reciprocal lattice vectors :
  0.3061981144       0.000000000       0.000000000
   0.000000000      0.3061981144       0.000000000
   0.000000000       0.000000000      0.3061981144

Unit cell volume      :    8640.364608
Brillouin zone volume :   0.2870830395E-01

Species :    1 (Si)
 parameters loaded from : Si.in
 name : silicon
 nuclear charge    :   -14.00000000
 electronic charge :    14.00000000
 atomic mass :    51196.73454
 muffin-tin radius :    2.190596703
 number of radial points in muffin-tin :    397
 number on inner part of muffin-tin    :    277
 atomic positions (lattice), magnetic fields (Cartesian) :
   1 :   0.00000000  0.00000000  0.00000000    0.00000000  0.00000000  0.00000000
   2 :   0.49902534  0.00000000  0.00000000    0.00000000  0.00000000  0.00000000
   3 :   0.99902534  0.50000000  0.00000000    0.00000000  0.00000000  0.00000000
   4 :   0.49902534  0.50000000  0.00000000    0.00000000  0.00000000  0.00000000
   5 :   0.99902534  0.00000000  0.50000000    0.00000000  0.00000000  0.00000000
   6 :   0.49902534  0.00000000  0.50000000    0.00000000  0.00000000  0.00000000
   7 :   0.99902534  0.50000000  0.50000000    0.00000000  0.00000000  0.00000000
   8 :   0.49902534  0.50000000  0.50000000    0.00000000  0.00000000  0.00000000
   9 :   0.99902534  0.75000000  0.75000000    0.00000000  0.00000000  0.00000000
  10 :   0.49902534  0.75000000  0.75000000    0.00000000  0.00000000  0.00000000
  11 :   0.99902534  0.25000000  0.75000000    0.00000000  0.00000000  0.00000000
  12 :   0.49902534  0.25000000  0.75000000    0.00000000  0.00000000  0.00000000
  13 :   0.99902534  0.75000000  0.25000000    0.00000000  0.00000000  0.00000000
  14 :   0.49902534  0.75000000  0.25000000    0.00000000  0.00000000  0.00000000
  15 :   0.99902534  0.25000000  0.25000000    0.00000000  0.00000000  0.00000000
  16 :   0.49902534  0.25000000  0.25000000    0.00000000  0.00000000  0.00000000
  17 :   0.74902534  0.00000000  0.75000000    0.00000000  0.00000000  0.00000000
  18 :   0.24902534  0.00000000  0.75000000    0.00000000  0.00000000  0.00000000
  19 :   0.74902534  0.50000000  0.75000000    0.00000000  0.00000000  0.00000000
  20 :   0.24902534  0.50000000  0.75000000    0.00000000  0.00000000  0.00000000
  21 :   0.74902534  0.00000000  0.25000000    0.00000000  0.00000000  0.00000000
  22 :   0.24902534  0.00000000  0.25000000    0.00000000  0.00000000  0.00000000
  23 :   0.74902534  0.50000000  0.25000000    0.00000000  0.00000000  0.00000000
  24 :   0.24902534  0.50000000  0.25000000    0.00000000  0.00000000  0.00000000
  25 :   0.74902534  0.75000000  0.00000000    0.00000000  0.00000000  0.00000000
  26 :   0.24902534  0.75000000  0.00000000    0.00000000  0.00000000  0.00000000
  27 :   0.74902534  0.25000000  0.00000000    0.00000000  0.00000000  0.00000000
  28 :   0.24902534  0.25000000  0.00000000    0.00000000  0.00000000  0.00000000
  29 :   0.74902534  0.75000000  0.50000000    0.00000000  0.00000000  0.00000000
  30 :   0.24902534  0.75000000  0.50000000    0.00000000  0.00000000  0.00000000
  31 :   0.74902534  0.25000000  0.50000000    0.00000000  0.00000000  0.00000000
  32 :   0.24902534  0.25000000  0.50000000    0.00000000  0.00000000  0.00000000
  33 :   0.62402534  0.62500000  0.62500000    0.00000000  0.00000000  0.00000000
  34 :   0.12402534  0.62500000  0.62500000    0.00000000  0.00000000  0.00000000
  35 :   0.62402534  0.12500000  0.62500000    0.00000000  0.00000000  0.00000000
  36 :   0.12402534  0.12500000  0.62500000    0.00000000  0.00000000  0.00000000
  37 :   0.62402534  0.62500000  0.12500000    0.00000000  0.00000000  0.00000000
  38 :   0.12402534  0.62500000  0.12500000    0.00000000  0.00000000  0.00000000
  39 :   0.62402534  0.12500000  0.12500000    0.00000000  0.00000000  0.00000000
  40 :   0.12402534  0.12500000  0.12500000    0.00000000  0.00000000  0.00000000
  41 :   0.62402534  0.87500000  0.87500000    0.00000000  0.00000000  0.00000000
  42 :   0.12402534  0.87500000  0.87500000    0.00000000  0.00000000  0.00000000
  43 :   0.62402534  0.37500000  0.87500000    0.00000000  0.00000000  0.00000000
  44 :   0.12402534  0.37500000  0.87500000    0.00000000  0.00000000  0.00000000
  45 :   0.62402534  0.87500000  0.37500000    0.00000000  0.00000000  0.00000000
  46 :   0.12402534  0.87500000  0.37500000    0.00000000  0.00000000  0.00000000
  47 :   0.62402534  0.37500000  0.37500000    0.00000000  0.00000000  0.00000000
  48 :   0.12402534  0.37500000  0.37500000    0.00000000  0.00000000  0.00000000
  49 :   0.87402534  0.62500000  0.87500000    0.00000000  0.00000000  0.00000000
  50 :   0.37402534  0.62500000  0.87500000    0.00000000  0.00000000  0.00000000
  51 :   0.87402534  0.12500000  0.87500000    0.00000000  0.00000000  0.00000000
  52 :   0.37402534  0.12500000  0.87500000    0.00000000  0.00000000  0.00000000
  53 :   0.87402534  0.62500000  0.37500000    0.00000000  0.00000000  0.00000000
  54 :   0.37402534  0.62500000  0.37500000    0.00000000  0.00000000  0.00000000
  55 :   0.87402534  0.12500000  0.37500000    0.00000000  0.00000000  0.00000000
  56 :   0.37402534  0.12500000  0.37500000    0.00000000  0.00000000  0.00000000
  57 :   0.87402534  0.87500000  0.62500000    0.00000000  0.00000000  0.00000000
  58 :   0.37402534  0.87500000  0.62500000    0.00000000  0.00000000  0.00000000
  59 :   0.87402534  0.37500000  0.62500000    0.00000000  0.00000000  0.00000000
  60 :   0.37402534  0.37500000  0.62500000    0.00000000  0.00000000  0.00000000
  61 :   0.87402534  0.87500000  0.12500000    0.00000000  0.00000000  0.00000000
  62 :   0.37402534  0.87500000  0.12500000    0.00000000  0.00000000  0.00000000
  63 :   0.87402534  0.37500000  0.12500000    0.00000000  0.00000000  0.00000000
  64 :   0.37402534  0.37500000  0.12500000    0.00000000  0.00000000  0.00000000

Total number of atoms per unit cell :   64

Spin treatment :
 spin-unpolarised

Number of Bravais lattice symmetries :   48
Number of crystal symmetries         :    4
Crystal has no inversion symmetry
Complex Hermitian eigensolver will be used

k-point grid :      1     1     1
k-point offset :   0.5000000000      0.5000000000      0.5000000000
k-point set is reduced with full crystal symmetry group
Total number of k-points :        1

Muffin-tin radius times maximum |G+k| :    7.000000000
 using average radius
Maximum |G+k| for APW functions       :    3.195476370
Maximum (1/2)|G+k|^2                  :    5.105534615
Maximum |G| for potential and density :    12.00000000
Constant for pseudocharge density :    7
Radial integration step length :    4

G-vector grid sizes :     80    80    80
Number of G-vectors :   251967

Maximum angular momentum used for
 APW functions                      :    8
 potential and density              :    7
 inner part of muffin-tin           :    3
 H and O matrix elements outer loop :    6

Total nuclear charge    :   -896.0000000
Total core charge       :    640.0000000
Total valence charge    :    256.0000000
Total excess charge     :    0.000000000
Total electronic charge :    896.0000000

Effective Wigner radius, r_s :    1.320419158

Number of empty states         :  256
Total number of valence states :  385
Total number of core states    :  640

Total number of local-orbitals :  256

Exchange-correlation functional :      3     0     0
 Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992)
 Local density approximation (LDA)

Smearing type :    3
 Fermi-Dirac
Smearing width :   0.1000000000E-02
Effective electronic temperature (K) :    315.7750425

Mixing type :    3
 Broyden mixing, J. Phys. A: Math. Gen. 17, L317 (1984)

Density and potential initialised from atomic data

+------------------------------+
| Self-consistent loop started |
+------------------------------+

+--------------------+
| Loop number :    1 |
+--------------------+

Energies :
 Fermi                       :     0.113214826486
 sum of eigenvalues          :     -10177.5293652
 electron kinetic            :      18441.6424878
 core electron kinetic       :      18167.5455694
 Coulomb                     :     -35765.9080512
 Coulomb potential           :     -26939.5615056
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39025.0147172
 Hartree                     :      6042.72660578
 Madelung                    :     -22296.1272984
 xc potential                :     -1679.61034732
 exchange                    :     -1202.59959174
 correlation                 :     -68.7276578102
 electron entropic           :    -0.581794859973E-14
 total energy                :     -18595.5928130

Density of states at Fermi energy :   0.1718621390E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.9411748763E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.9411748763E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    105.1172808
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.35755330     (  0.1484446402E-02)
   atom    2                 :    12.35751516     (  0.1484440385E-02)
   atom    3                 :    12.35751642     (  0.1484440389E-02)
   atom    4                 :    12.35751806     (  0.1484440406E-02)
   atom    5                 :    12.35751642     (  0.1484440389E-02)
   atom    6                 :    12.35751806     (  0.1484440406E-02)
   atom    7                 :    12.35751678     (  0.1484440386E-02)
   atom    8                 :    12.35751746     (  0.1484440474E-02)
   atom    9                 :    12.35709255     (  0.1484440442E-02)
   atom   10                 :    12.35754746     (  0.1484440400E-02)
   atom   11                 :    12.35793498     (  0.1484440430E-02)
   atom   12                 :    12.35748672     (  0.1484440407E-02)
   atom   13                 :    12.35793498     (  0.1484440430E-02)
   atom   14                 :    12.35748672     (  0.1484440407E-02)
   atom   15                 :    12.35709255     (  0.1484440442E-02)
   atom   16                 :    12.35754746     (  0.1484440400E-02)
   atom   17                 :    12.35752710     (  0.1484431517E-02)
   atom   18                 :    12.35750525     (  0.1484449579E-02)
   atom   19                 :    12.35751491     (  0.1484440353E-02)
   atom   20                 :    12.35751867     (  0.1484440495E-02)
   atom   21                 :    12.35752710     (  0.1484431517E-02)
   atom   22                 :    12.35750525     (  0.1484449579E-02)
   atom   23                 :    12.35751491     (  0.1484440353E-02)
   atom   24                 :    12.35751867     (  0.1484440495E-02)
   atom   25                 :    12.35752710     (  0.1484431517E-02)
   atom   26                 :    12.35750525     (  0.1484449579E-02)
   atom   27                 :    12.35752710     (  0.1484431517E-02)
   atom   28                 :    12.35750525     (  0.1484449579E-02)
   atom   29                 :    12.35751491     (  0.1484440353E-02)
   atom   30                 :    12.35751867     (  0.1484440495E-02)
   atom   31                 :    12.35751491     (  0.1484440353E-02)
   atom   32                 :    12.35751867     (  0.1484440495E-02)
   atom   33                 :    12.35757441     (  0.1484440497E-02)
   atom   34                 :    12.35737960     (  0.1484440605E-02)
   atom   35                 :    12.35753283     (  0.1484440421E-02)
   atom   36                 :    12.35755010     (  0.1484441170E-02)
   atom   37                 :    12.35753283     (  0.1484440421E-02)
   atom   38                 :    12.35755010     (  0.1484441170E-02)
   atom   39                 :    12.35761569     (  0.1484438539E-02)
   atom   40                 :    12.36060723     (  0.1484833659E-02)
   atom   41                 :    12.35761569     (  0.1484438539E-02)
   atom   42                 :    12.36060723     (  0.1484833659E-02)
   atom   43                 :    12.35753283     (  0.1484440421E-02)
   atom   44                 :    12.35755010     (  0.1484441170E-02)
   atom   45                 :    12.35753283     (  0.1484440421E-02)
   atom   46                 :    12.35755010     (  0.1484441170E-02)
   atom   47                 :    12.35757441     (  0.1484440497E-02)
   atom   48                 :    12.35737960     (  0.1484440605E-02)
   atom   49                 :    12.35758172     (  0.1484439686E-02)
   atom   50                 :    12.35760177     (  0.1484440500E-02)
   atom   51                 :    12.35454047     (  0.1484049813E-02)
   atom   52                 :    12.35751576     (  0.1484442490E-02)
   atom   53                 :    12.35775479     (  0.1484440466E-02)
   atom   54                 :    12.35755939     (  0.1484440425E-02)
   atom   55                 :    12.35758172     (  0.1484439686E-02)
   atom   56                 :    12.35760177     (  0.1484440500E-02)
   atom   57                 :    12.35758172     (  0.1484439686E-02)
   atom   58                 :    12.35760177     (  0.1484440500E-02)
   atom   59                 :    12.35775479     (  0.1484440466E-02)
   atom   60                 :    12.35755939     (  0.1484440425E-02)
   atom   61                 :    12.35454047     (  0.1484049813E-02)
   atom   62                 :    12.35751576     (  0.1484442490E-02)
   atom   63                 :    12.35758172     (  0.1484439686E-02)
   atom   64                 :    12.35760177     (  0.1484440500E-02)
 total in muffin-tins        :    790.8827192
 total charge                :    896.0000000

Time (CPU seconds) :       596.99

+--------------------+
| Loop number :    2 |
+--------------------+

Energies :
 Fermi                       :     0.114092339107
 sum of eigenvalues          :     -10176.6727446
 electron kinetic            :      18442.5712194
 core electron kinetic       :      18143.2203949
 Coulomb                     :     -35765.7814054
 Coulomb potential           :     -26939.6570452
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39024.6658860
 Hartree                     :      6042.50442040
 Madelung                    :     -22295.9528828
 xc potential                :     -1679.58691878
 exchange                    :     -1202.58270746
 correlation                 :     -68.7267930116
 electron entropic           :    -0.583255324097E-14
 total energy                :     -18594.5196865

Density of states at Fermi energy :   0.1719945586E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.9394385657E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.9394385657E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    105.1645976
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.35681413     (  0.1484403672E-02)
   atom    2                 :    12.35677595     (  0.1484397803E-02)
   atom    3                 :    12.35677719     (  0.1484397719E-02)
   atom    4                 :    12.35677875     (  0.1484397660E-02)
   atom    5                 :    12.35677719     (  0.1484397719E-02)
   atom    6                 :    12.35677875     (  0.1484397660E-02)
   atom    7                 :    12.35677750     (  0.1484397596E-02)
   atom    8                 :    12.35677814     (  0.1484397783E-02)
   atom    9                 :    12.35636480     (  0.1484396160E-02)
   atom   10                 :    12.35680722     (  0.1484397804E-02)
   atom   11                 :    12.35718440     (  0.1484399133E-02)
   atom   12                 :    12.35674839     (  0.1484397579E-02)
   atom   13                 :    12.35718440     (  0.1484399133E-02)
   atom   14                 :    12.35674839     (  0.1484397579E-02)
   atom   15                 :    12.35636480     (  0.1484396160E-02)
   atom   16                 :    12.35680722     (  0.1484397804E-02)
   atom   17                 :    12.35678890     (  0.1484389106E-02)
   atom   18                 :    12.35676502     (  0.1484406761E-02)
   atom   19                 :    12.35677516     (  0.1484397717E-02)
   atom   20                 :    12.35677986     (  0.1484397910E-02)
   atom   21                 :    12.35678890     (  0.1484389106E-02)
   atom   22                 :    12.35676502     (  0.1484406761E-02)
   atom   23                 :    12.35677516     (  0.1484397717E-02)
   atom   24                 :    12.35677986     (  0.1484397910E-02)
   atom   25                 :    12.35678890     (  0.1484389106E-02)
   atom   26                 :    12.35676502     (  0.1484406761E-02)
   atom   27                 :    12.35678890     (  0.1484389106E-02)
   atom   28                 :    12.35676502     (  0.1484406761E-02)
   atom   29                 :    12.35677516     (  0.1484397717E-02)
   atom   30                 :    12.35677986     (  0.1484397910E-02)
   atom   31                 :    12.35677516     (  0.1484397717E-02)
   atom   32                 :    12.35677986     (  0.1484397910E-02)
   atom   33                 :    12.35683508     (  0.1484397656E-02)
   atom   34                 :    12.35664513     (  0.1484396817E-02)
   atom   35                 :    12.35679344     (  0.1484397459E-02)
   atom   36                 :    12.35681076     (  0.1484398259E-02)
   atom   37                 :    12.35679344     (  0.1484397459E-02)
   atom   38                 :    12.35681076     (  0.1484398259E-02)
   atom   39                 :    12.35687719     (  0.1484395935E-02)
   atom   40                 :    12.35984227     (  0.1484796468E-02)
   atom   41                 :    12.35687719     (  0.1484395935E-02)
   atom   42                 :    12.35984227     (  0.1484796468E-02)
   atom   43                 :    12.35679344     (  0.1484397459E-02)
   atom   44                 :    12.35681076     (  0.1484398259E-02)
   atom   45                 :    12.35679344     (  0.1484397459E-02)
   atom   46                 :    12.35681076     (  0.1484398259E-02)
   atom   47                 :    12.35683508     (  0.1484397656E-02)
   atom   48                 :    12.35664513     (  0.1484396817E-02)
   atom   49                 :    12.35684228     (  0.1484396979E-02)
   atom   50                 :    12.35686222     (  0.1484397783E-02)
   atom   51                 :    12.35382695     (  0.1484001684E-02)
   atom   52                 :    12.35677550     (  0.1484399466E-02)
   atom   53                 :    12.35701034     (  0.1484398268E-02)
   atom   54                 :    12.35681979     (  0.1484397560E-02)
   atom   55                 :    12.35684228     (  0.1484396979E-02)
   atom   56                 :    12.35686222     (  0.1484397783E-02)
   atom   57                 :    12.35684228     (  0.1484396979E-02)
   atom   58                 :    12.35686222     (  0.1484397783E-02)
   atom   59                 :    12.35701034     (  0.1484398268E-02)
   atom   60                 :    12.35681979     (  0.1484397560E-02)
   atom   61                 :    12.35382695     (  0.1484001684E-02)
   atom   62                 :    12.35677550     (  0.1484399466E-02)
   atom   63                 :    12.35684228     (  0.1484396979E-02)
   atom   64                 :    12.35686222     (  0.1484397783E-02)
 total in muffin-tins        :    790.8354024
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.1964774316     (  0.1000000000E-05)
Absolute change in total energy (target)   :    1.073126512     (  0.1000000000E-03)

Time (CPU seconds) :      1165.43

+--------------------+
| Loop number :    3 |
+--------------------+

Energies :
 Fermi                       :     0.150949583116
 sum of eigenvalues          :     -10142.6926262
 electron kinetic            :      18479.8724549
 core electron kinetic       :      18149.6416391
 Coulomb                     :     -35762.1752221
 Coulomb potential           :     -26943.7531264
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39013.3574384
 Hartree                     :      6034.80215602
 Madelung                    :     -22290.2986590
 xc potential                :     -1678.81195482
 exchange                    :     -1202.02594438
 correlation                 :     -68.6960413220
 electron entropic           :    -0.597841457412E-14
 total energy                :     -18553.0247529

Density of states at Fermi energy :   0.1758633744E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.8738653848E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.8738653848E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    106.9439239
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.32901549     (  0.1476681184E-02)
   atom    2                 :    12.32897653     (  0.1476672666E-02)
   atom    3                 :    12.32897672     (  0.1476672664E-02)
   atom    4                 :    12.32898299     (  0.1476672528E-02)
   atom    5                 :    12.32897672     (  0.1476672664E-02)
   atom    6                 :    12.32898299     (  0.1476672528E-02)
   atom    7                 :    12.32898087     (  0.1476672458E-02)
   atom    8                 :    12.32898489     (  0.1476672373E-02)
   atom    9                 :    12.32857484     (  0.1476697442E-02)
   atom   10                 :    12.32903494     (  0.1476669852E-02)
   atom   11                 :    12.32937153     (  0.1476648377E-02)
   atom   12                 :    12.32892887     (  0.1476675092E-02)
   atom   13                 :    12.32937153     (  0.1476648377E-02)
   atom   14                 :    12.32892887     (  0.1476675092E-02)
   atom   15                 :    12.32857484     (  0.1476697442E-02)
   atom   16                 :    12.32903494     (  0.1476669852E-02)
   atom   17                 :    12.32877259     (  0.1476675208E-02)
   atom   18                 :    12.32917961     (  0.1476671053E-02)
   atom   19                 :    12.32899024     (  0.1476668952E-02)
   atom   20                 :    12.32897214     (  0.1476676129E-02)
   atom   21                 :    12.32877259     (  0.1476675208E-02)
   atom   22                 :    12.32917961     (  0.1476671053E-02)
   atom   23                 :    12.32899024     (  0.1476668952E-02)
   atom   24                 :    12.32897214     (  0.1476676129E-02)
   atom   25                 :    12.32877259     (  0.1476675208E-02)
   atom   26                 :    12.32917961     (  0.1476671053E-02)
   atom   27                 :    12.32877259     (  0.1476675208E-02)
   atom   28                 :    12.32917961     (  0.1476671053E-02)
   atom   29                 :    12.32899024     (  0.1476668952E-02)
   atom   30                 :    12.32897214     (  0.1476676129E-02)
   atom   31                 :    12.32899024     (  0.1476668952E-02)
   atom   32                 :    12.32897214     (  0.1476676129E-02)
   atom   33                 :    12.32900775     (  0.1476671244E-02)
   atom   34                 :    12.32883812     (  0.1476677871E-02)
   atom   35                 :    12.32899706     (  0.1476664414E-02)
   atom   36                 :    12.32905405     (  0.1476668305E-02)
   atom   37                 :    12.32899706     (  0.1476664414E-02)
   atom   38                 :    12.32905405     (  0.1476668305E-02)
   atom   39                 :    12.32887823     (  0.1476681733E-02)
   atom   40                 :    12.33191395     (  0.1477089021E-02)
   atom   41                 :    12.32887823     (  0.1476681733E-02)
   atom   42                 :    12.33191395     (  0.1477089021E-02)
   atom   43                 :    12.32899706     (  0.1476664414E-02)
   atom   44                 :    12.32905405     (  0.1476668305E-02)
   atom   45                 :    12.32899706     (  0.1476664414E-02)
   atom   46                 :    12.32905405     (  0.1476668305E-02)
   atom   47                 :    12.32900775     (  0.1476671244E-02)
   atom   48                 :    12.32883812     (  0.1476677871E-02)
   atom   49                 :    12.32898497     (  0.1476670399E-02)
   atom   50                 :    12.32905280     (  0.1476673628E-02)
   atom   51                 :    12.32612786     (  0.1476255517E-02)
   atom   52                 :    12.32916193     (  0.1476657153E-02)
   atom   53                 :    12.32920981     (  0.1476660091E-02)
   atom   54                 :    12.32904468     (  0.1476666694E-02)
   atom   55                 :    12.32898497     (  0.1476670399E-02)
   atom   56                 :    12.32905280     (  0.1476673628E-02)
   atom   57                 :    12.32898497     (  0.1476670399E-02)
   atom   58                 :    12.32905280     (  0.1476673628E-02)
   atom   59                 :    12.32920981     (  0.1476660091E-02)
   atom   60                 :    12.32904468     (  0.1476666694E-02)
   atom   61                 :    12.32612786     (  0.1476255517E-02)
   atom   62                 :    12.32916193     (  0.1476657153E-02)
   atom   63                 :    12.32898497     (  0.1476670399E-02)
   atom   64                 :    12.32905280     (  0.1476673628E-02)
 total in muffin-tins        :    789.0560761
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.1191766182     (  0.1000000000E-05)
Absolute change in total energy (target)   :    41.76321521     (  0.1000000000E-03)

Time (CPU seconds) :      1734.89

+--------------------+
| Loop number :    4 |
+--------------------+

Energies :
 Fermi                       :     0.180168280664
 sum of eigenvalues          :     -10116.8564883
 electron kinetic            :      18508.3133893
 core electron kinetic       :      18159.1117994
 Coulomb                     :     -35760.0902661
 Coulomb potential           :     -26946.8577444
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39006.0829082
 Hartree                     :      6029.61258185
 Madelung                    :     -22286.6613938
 xc potential                :     -1678.31213321
 exchange                    :     -1201.66768554
 correlation                 :     -68.6751768460
 electron entropic           :    -0.608056557941E-14
 total energy                :     -18522.1197391

Density of states at Fermi energy :   0.1798128799E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.8278901254E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.8278901254E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    108.2096409
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.30925268     (  0.1467261811E-02)
   atom    2                 :    12.30920656     (  0.1467251320E-02)
   atom    3                 :    12.30920935     (  0.1467251282E-02)
   atom    4                 :    12.30919751     (  0.1467252211E-02)
   atom    5                 :    12.30920935     (  0.1467251282E-02)
   atom    6                 :    12.30919751     (  0.1467252211E-02)
   atom    7                 :    12.30919955     (  0.1467251890E-02)
   atom    8                 :    12.30918979     (  0.1467252735E-02)
   atom    9                 :    12.30914498     (  0.1467236453E-02)
   atom   10                 :    12.30918815     (  0.1467258716E-02)
   atom   11                 :    12.30927321     (  0.1467265213E-02)
   atom   12                 :    12.30920711     (  0.1467245459E-02)
   atom   13                 :    12.30927321     (  0.1467265213E-02)
   atom   14                 :    12.30920711     (  0.1467245459E-02)
   atom   15                 :    12.30914498     (  0.1467236453E-02)
   atom   16                 :    12.30918815     (  0.1467258716E-02)
   atom   17                 :    12.30949285     (  0.1467203349E-02)
   atom   18                 :    12.30892504     (  0.1467298904E-02)
   atom   19                 :    12.30926948     (  0.1467251183E-02)
   atom   20                 :    12.30912801     (  0.1467252766E-02)
   atom   21                 :    12.30949285     (  0.1467203349E-02)
   atom   22                 :    12.30892504     (  0.1467298904E-02)
   atom   23                 :    12.30926948     (  0.1467251183E-02)
   atom   24                 :    12.30912801     (  0.1467252766E-02)
   atom   25                 :    12.30949285     (  0.1467203349E-02)
   atom   26                 :    12.30892504     (  0.1467298904E-02)
   atom   27                 :    12.30949285     (  0.1467203349E-02)
   atom   28                 :    12.30892504     (  0.1467298904E-02)
   atom   29                 :    12.30926948     (  0.1467251183E-02)
   atom   30                 :    12.30912801     (  0.1467252766E-02)
   atom   31                 :    12.30926948     (  0.1467251183E-02)
   atom   32                 :    12.30912801     (  0.1467252766E-02)
   atom   33                 :    12.30930441     (  0.1467242614E-02)
   atom   34                 :    12.30913798     (  0.1467234868E-02)
   atom   35                 :    12.30930500     (  0.1467239898E-02)
   atom   36                 :    12.30911022     (  0.1467254553E-02)
   atom   37                 :    12.30930500     (  0.1467239898E-02)
   atom   38                 :    12.30911022     (  0.1467254553E-02)
   atom   39                 :    12.30955345     (  0.1467215428E-02)
   atom   40                 :    12.31131277     (  0.1467783323E-02)
   atom   41                 :    12.30955345     (  0.1467215428E-02)
   atom   42                 :    12.31131277     (  0.1467783323E-02)
   atom   43                 :    12.30930500     (  0.1467239898E-02)
   atom   44                 :    12.30911022     (  0.1467254553E-02)
   atom   45                 :    12.30930500     (  0.1467239898E-02)
   atom   46                 :    12.30911022     (  0.1467254553E-02)
   atom   47                 :    12.30930441     (  0.1467242614E-02)
   atom   48                 :    12.30913798     (  0.1467234868E-02)
   atom   49                 :    12.30938280     (  0.1467235856E-02)
   atom   50                 :    12.30917115     (  0.1467251999E-02)
   atom   51                 :    12.30721895     (  0.1466710055E-02)
   atom   52                 :    12.30893641     (  0.1467275395E-02)
   atom   53                 :    12.30934184     (  0.1467256493E-02)
   atom   54                 :    12.30916004     (  0.1467249892E-02)
   atom   55                 :    12.30938280     (  0.1467235856E-02)
   atom   56                 :    12.30917115     (  0.1467251999E-02)
   atom   57                 :    12.30938280     (  0.1467235856E-02)
   atom   58                 :    12.30917115     (  0.1467251999E-02)
   atom   59                 :    12.30934184     (  0.1467256493E-02)
   atom   60                 :    12.30916004     (  0.1467249892E-02)
   atom   61                 :    12.30721895     (  0.1466710055E-02)
   atom   62                 :    12.30893641     (  0.1467275395E-02)
   atom   63                 :    12.30938280     (  0.1467235856E-02)
   atom   64                 :    12.30917115     (  0.1467251999E-02)
 total in muffin-tins        :    787.7903591
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.5537864876E-01 (  0.1000000000E-05)
Absolute change in total energy (target)   :    41.34581756     (  0.1000000000E-03)

Time (CPU seconds) :      2307.91

+--------------------+
| Loop number :    5 |
+--------------------+

Energies :
 Fermi                       :     0.196180117801
 sum of eigenvalues          :     -10103.1266039
 electron kinetic            :      18523.3402318
 core electron kinetic       :      18165.6758102
 Coulomb                     :     -35759.1856258
 Coulomb potential           :     -26948.3829605
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39002.7484116
 Hartree                     :      6027.18272555
 Madelung                    :     -22284.9941455
 xc potential                :     -1678.08387527
 exchange                    :     -1201.50429263
 correlation                 :     -68.6653807549
 electron entropic           :    -0.600751776602E-14
 total energy                :     -18506.0150673

Density of states at Fermi energy :   0.1777575730E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.8052654515E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.8052654515E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    108.8219431
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29965633     (  0.1460927825E-02)
   atom    2                 :    12.29963027     (  0.1460914662E-02)
   atom    3                 :    12.29962493     (  0.1460915456E-02)
   atom    4                 :    12.29965251     (  0.1460913227E-02)
   atom    5                 :    12.29962493     (  0.1460915456E-02)
   atom    6                 :    12.29965251     (  0.1460913227E-02)
   atom    7                 :    12.29964615     (  0.1460913619E-02)
   atom    8                 :    12.29967109     (  0.1460911768E-02)
   atom    9                 :    12.29944268     (  0.1460920140E-02)
   atom   10                 :    12.29966785     (  0.1460912520E-02)
   atom   11                 :    12.29980292     (  0.1460909884E-02)
   atom   12                 :    12.29963558     (  0.1460913951E-02)
   atom   13                 :    12.29980292     (  0.1460909884E-02)
   atom   14                 :    12.29963558     (  0.1460913951E-02)
   atom   15                 :    12.29944268     (  0.1460920140E-02)
   atom   16                 :    12.29966785     (  0.1460912520E-02)
   atom   17                 :    12.29902730     (  0.1460949579E-02)
   atom   18                 :    12.30022645     (  0.1460880536E-02)
   atom   19                 :    12.29937760     (  0.1460927558E-02)
   atom   20                 :    12.29992011     (  0.1460899583E-02)
   atom   21                 :    12.29902730     (  0.1460949579E-02)
   atom   22                 :    12.30022645     (  0.1460880536E-02)
   atom   23                 :    12.29937760     (  0.1460927558E-02)
   atom   24                 :    12.29992011     (  0.1460899583E-02)
   atom   25                 :    12.29902730     (  0.1460949579E-02)
   atom   26                 :    12.30022645     (  0.1460880536E-02)
   atom   27                 :    12.29902730     (  0.1460949579E-02)
   atom   28                 :    12.30022645     (  0.1460880536E-02)
   atom   29                 :    12.29937760     (  0.1460927558E-02)
   atom   30                 :    12.29992011     (  0.1460899583E-02)
   atom   31                 :    12.29937760     (  0.1460927558E-02)
   atom   32                 :    12.29992011     (  0.1460899583E-02)
   atom   33                 :    12.29950576     (  0.1460918396E-02)
   atom   34                 :    12.29977765     (  0.1460890339E-02)
   atom   35                 :    12.29942079     (  0.1460917800E-02)
   atom   36                 :    12.29995221     (  0.1460884988E-02)
   atom   37                 :    12.29942079     (  0.1460917800E-02)
   atom   38                 :    12.29995221     (  0.1460884988E-02)
   atom   39                 :    12.29919641     (  0.1460955463E-02)
   atom   40                 :    12.30225287     (  0.1461405577E-02)
   atom   41                 :    12.29919641     (  0.1460955463E-02)
   atom   42                 :    12.30225287     (  0.1461405577E-02)
   atom   43                 :    12.29942079     (  0.1460917800E-02)
   atom   44                 :    12.29995221     (  0.1460884988E-02)
   atom   45                 :    12.29942079     (  0.1460917800E-02)
   atom   46                 :    12.29995221     (  0.1460884988E-02)
   atom   47                 :    12.29950576     (  0.1460918396E-02)
   atom   48                 :    12.29977765     (  0.1460890339E-02)
   atom   49                 :    12.29937761     (  0.1460930528E-02)
   atom   50                 :    12.29994750     (  0.1460894200E-02)
   atom   51                 :    12.29705426     (  0.1460418705E-02)
   atom   52                 :    12.30014095     (  0.1460859531E-02)
   atom   53                 :    12.29958244     (  0.1460922837E-02)
   atom   54                 :    12.29989062     (  0.1460892216E-02)
   atom   55                 :    12.29937761     (  0.1460930528E-02)
   atom   56                 :    12.29994750     (  0.1460894200E-02)
   atom   57                 :    12.29937761     (  0.1460930528E-02)
   atom   58                 :    12.29994750     (  0.1460894200E-02)
   atom   59                 :    12.29958244     (  0.1460922837E-02)
   atom   60                 :    12.29989062     (  0.1460892216E-02)
   atom   61                 :    12.29705426     (  0.1460418705E-02)
   atom   62                 :    12.30014095     (  0.1460859531E-02)
   atom   63                 :    12.29937761     (  0.1460930528E-02)
   atom   64                 :    12.29994750     (  0.1460894200E-02)
 total in muffin-tins        :    787.1780569
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.1913612974E-01 (  0.1000000000E-05)
Absolute change in total energy (target)   :    26.44112618     (  0.1000000000E-03)

Time (CPU seconds) :      2877.49

+--------------------+
| Loop number :    6 |
+--------------------+

Energies :
 Fermi                       :     0.202205296439
 sum of eigenvalues          :     -10098.0302866
 electron kinetic            :      18528.8259862
 core electron kinetic       :      18168.1047671
 Coulomb                     :     -35758.8657152
 Coulomb potential           :     -26948.8466641
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.6448869
 Hartree                     :      6026.39911137
 Madelung                    :     -22284.4423832
 xc potential                :     -1678.00960868
 exchange                    :     -1201.45108932
 correlation                 :     -68.6622450719
 electron entropic           :    -0.609479249952E-14
 total energy                :     -18500.1530634

Density of states at Fermi energy :   0.1802054478E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7984911790E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7984911790E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0191001
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29664217     (  0.1458285917E-02)
   atom    2                 :    12.29657209     (  0.1458275585E-02)
   atom    3                 :    12.29658317     (  0.1458274830E-02)
   atom    4                 :    12.29653154     (  0.1458278717E-02)
   atom    5                 :    12.29658317     (  0.1458274830E-02)
   atom    6                 :    12.29653154     (  0.1458278717E-02)
   atom    7                 :    12.29654203     (  0.1458277825E-02)
   atom    8                 :    12.29649296     (  0.1458281531E-02)
   atom    9                 :    12.29660714     (  0.1458251107E-02)
   atom   10                 :    12.29654904     (  0.1458280907E-02)
   atom   11                 :    12.29655812     (  0.1458297487E-02)
   atom   12                 :    12.29651422     (  0.1458276448E-02)
   atom   13                 :    12.29655812     (  0.1458297487E-02)
   atom   14                 :    12.29651422     (  0.1458276448E-02)
   atom   15                 :    12.29660714     (  0.1458251107E-02)
   atom   16                 :    12.29654904     (  0.1458280907E-02)
   atom   17                 :    12.29748313     (  0.1458180647E-02)
   atom   18                 :    12.29567297     (  0.1458369662E-02)
   atom   19                 :    12.29716755     (  0.1458235055E-02)
   atom   20                 :    12.29590649     (  0.1458321280E-02)
   atom   21                 :    12.29748313     (  0.1458180647E-02)
   atom   22                 :    12.29567297     (  0.1458369662E-02)
   atom   23                 :    12.29716755     (  0.1458235055E-02)
   atom   24                 :    12.29590649     (  0.1458321280E-02)
   atom   25                 :    12.29748313     (  0.1458180647E-02)
   atom   26                 :    12.29567297     (  0.1458369662E-02)
   atom   27                 :    12.29748313     (  0.1458180647E-02)
   atom   28                 :    12.29567297     (  0.1458369662E-02)
   atom   29                 :    12.29716755     (  0.1458235055E-02)
   atom   30                 :    12.29590649     (  0.1458321280E-02)
   atom   31                 :    12.29716755     (  0.1458235055E-02)
   atom   32                 :    12.29590649     (  0.1458321280E-02)
   atom   33                 :    12.29699424     (  0.1458243352E-02)
   atom   34                 :    12.29614706     (  0.1458282422E-02)
   atom   35                 :    12.29707525     (  0.1458227686E-02)
   atom   36                 :    12.29604439     (  0.1458309866E-02)
   atom   37                 :    12.29707525     (  0.1458227686E-02)
   atom   38                 :    12.29604439     (  0.1458309866E-02)
   atom   39                 :    12.29736547     (  0.1458203510E-02)
   atom   40                 :    12.29802573     (  0.1458880518E-02)
   atom   41                 :    12.29736547     (  0.1458203510E-02)
   atom   42                 :    12.29802573     (  0.1458880518E-02)
   atom   43                 :    12.29707525     (  0.1458227686E-02)
   atom   44                 :    12.29604439     (  0.1458309866E-02)
   atom   45                 :    12.29707525     (  0.1458227686E-02)
   atom   46                 :    12.29604439     (  0.1458309866E-02)
   atom   47                 :    12.29699424     (  0.1458243352E-02)
   atom   48                 :    12.29614706     (  0.1458282422E-02)
   atom   49                 :    12.29717724     (  0.1458225001E-02)
   atom   50                 :    12.29607502     (  0.1458312960E-02)
   atom   51                 :    12.29528572     (  0.1457654069E-02)
   atom   52                 :    12.29584195     (  0.1458332599E-02)
   atom   53                 :    12.29701844     (  0.1458256975E-02)
   atom   54                 :    12.29609943     (  0.1458301668E-02)
   atom   55                 :    12.29717724     (  0.1458225001E-02)
   atom   56                 :    12.29607502     (  0.1458312960E-02)
   atom   57                 :    12.29717724     (  0.1458225001E-02)
   atom   58                 :    12.29607502     (  0.1458312960E-02)
   atom   59                 :    12.29701844     (  0.1458256975E-02)
   atom   60                 :    12.29609943     (  0.1458301668E-02)
   atom   61                 :    12.29528572     (  0.1457654069E-02)
   atom   62                 :    12.29584195     (  0.1458332599E-02)
   atom   63                 :    12.29717724     (  0.1458225001E-02)
   atom   64                 :    12.29607502     (  0.1458312960E-02)
 total in muffin-tins        :    786.9808999
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.5000605179E-02 (  0.1000000000E-05)
Absolute change in total energy (target)   :    12.47228546     (  0.1000000000E-03)

Time (CPU seconds) :      3449.94

+--------------------+
| Loop number :    7 |
+--------------------+

Energies :
 Fermi                       :     0.204284820919
 sum of eigenvalues          :     -10096.2844220
 electron kinetic            :      18530.6677399
 core electron kinetic       :      18169.3795775
 Coulomb                     :     -35758.7172135
 Coulomb potential           :     -26948.9698720
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.2246756
 Hartree                     :      6026.12740183
 Madelung                    :     -22284.2322776
 xc potential                :     -1677.98228993
 exchange                    :     -1201.43143237
 correlation                 :     -68.6611985961
 electron entropic           :    -0.581742221451E-14
 total energy                :     -18498.1421046

Density of states at Fermi energy :   0.1719263149E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7948115840E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7948115840E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0818694
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29556044     (  0.1457502011E-02)
   atom    2                 :    12.29555830     (  0.1457486903E-02)
   atom    3                 :    12.29554423     (  0.1457487908E-02)
   atom    4                 :    12.29560965     (  0.1457482762E-02)
   atom    5                 :    12.29554423     (  0.1457487908E-02)
   atom    6                 :    12.29560965     (  0.1457482762E-02)
   atom    7                 :    12.29559552     (  0.1457483698E-02)
   atom    8                 :    12.29566043     (  0.1457478999E-02)
   atom    9                 :    12.29545495     (  0.1457479343E-02)
   atom   10                 :    12.29560247     (  0.1457486501E-02)
   atom   11                 :    12.29563225     (  0.1457495771E-02)
   atom   12                 :    12.29561713     (  0.1457479345E-02)
   atom   13                 :    12.29563225     (  0.1457495771E-02)
   atom   14                 :    12.29561713     (  0.1457479345E-02)
   atom   15                 :    12.29545495     (  0.1457479343E-02)
   atom   16                 :    12.29560247     (  0.1457486501E-02)
   atom   17                 :    12.29441717     (  0.1457561604E-02)
   atom   18                 :    12.29668566     (  0.1457413174E-02)
   atom   19                 :    12.29469352     (  0.1457548433E-02)
   atom   20                 :    12.29651218     (  0.1457418048E-02)
   atom   21                 :    12.29441717     (  0.1457561604E-02)
   atom   22                 :    12.29668566     (  0.1457413174E-02)
   atom   23                 :    12.29469352     (  0.1457548433E-02)
   atom   24                 :    12.29651218     (  0.1457418048E-02)
   atom   25                 :    12.29441717     (  0.1457561604E-02)
   atom   26                 :    12.29668566     (  0.1457413174E-02)
   atom   27                 :    12.29441717     (  0.1457561604E-02)
   atom   28                 :    12.29668566     (  0.1457413174E-02)
   atom   29                 :    12.29469352     (  0.1457548433E-02)
   atom   30                 :    12.29651218     (  0.1457418048E-02)
   atom   31                 :    12.29469352     (  0.1457548433E-02)
   atom   32                 :    12.29651218     (  0.1457418048E-02)
   atom   33                 :    12.29504084     (  0.1457519732E-02)
   atom   34                 :    12.29619594     (  0.1457421610E-02)
   atom   35                 :    12.29493245     (  0.1457522270E-02)
   atom   36                 :    12.29630082     (  0.1457422751E-02)
   atom   37                 :    12.29493245     (  0.1457522270E-02)
   atom   38                 :    12.29630082     (  0.1457422751E-02)
   atom   39                 :    12.29478605     (  0.1457549869E-02)
   atom   40                 :    12.29840626     (  0.1457975888E-02)
   atom   41                 :    12.29478605     (  0.1457549869E-02)
   atom   42                 :    12.29840626     (  0.1457975888E-02)
   atom   43                 :    12.29493245     (  0.1457522270E-02)
   atom   44                 :    12.29630082     (  0.1457422751E-02)
   atom   45                 :    12.29493245     (  0.1457522270E-02)
   atom   46                 :    12.29630082     (  0.1457422751E-02)
   atom   47                 :    12.29504084     (  0.1457519732E-02)
   atom   48                 :    12.29619594     (  0.1457421610E-02)
   atom   49                 :    12.29487823     (  0.1457535414E-02)
   atom   50                 :    12.29633707     (  0.1457428830E-02)
   atom   51                 :    12.29270585     (  0.1456994789E-02)
   atom   52                 :    12.29641188     (  0.1457406857E-02)
   atom   53                 :    12.29505418     (  0.1457531124E-02)
   atom   54                 :    12.29630202     (  0.1457425718E-02)
   atom   55                 :    12.29487823     (  0.1457535414E-02)
   atom   56                 :    12.29633707     (  0.1457428830E-02)
   atom   57                 :    12.29487823     (  0.1457535414E-02)
   atom   58                 :    12.29633707     (  0.1457428830E-02)
   atom   59                 :    12.29505418     (  0.1457531124E-02)
   atom   60                 :    12.29630202     (  0.1457425718E-02)
   atom   61                 :    12.29270585     (  0.1456994789E-02)
   atom   62                 :    12.29641188     (  0.1457406857E-02)
   atom   63                 :    12.29487823     (  0.1457535414E-02)
   atom   64                 :    12.29633707     (  0.1457428830E-02)
 total in muffin-tins        :    786.9181306
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.1326772520E-02 (  0.1000000000E-05)
Absolute change in total energy (target)   :    5.129030192     (  0.1000000000E-03)

Time (CPU seconds) :      4020.78

+--------------------+
| Loop number :    8 |
+--------------------+

Energies :
 Fermi                       :     0.204152505497
 sum of eigenvalues          :     -10096.3621690
 electron kinetic            :      18530.5464329
 core electron kinetic       :      18169.3070920
 Coulomb                     :     -35758.7227886
 Coulomb potential           :     -26948.9218804
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.2838172
 Hartree                     :      6026.18096840
 Madelung                    :     -22284.2618484
 xc potential                :     -1677.98672153
 exchange                    :     -1201.43457768
 correlation                 :     -68.6614222790
 electron entropic           :    -0.618256892505E-14
 total energy                :     -18498.2723556

Density of states at Fermi energy :   0.1821570787E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7968316974E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7968316974E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0674654
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29585407     (  0.1457472416E-02)
   atom    2                 :    12.29580554     (  0.1457460812E-02)
   atom    3                 :    12.29580841     (  0.1457460574E-02)
   atom    4                 :    12.29579668     (  0.1457461451E-02)
   atom    5                 :    12.29580841     (  0.1457460574E-02)
   atom    6                 :    12.29579668     (  0.1457461451E-02)
   atom    7                 :    12.29579875     (  0.1457461310E-02)
   atom    8                 :    12.29578616     (  0.1457462253E-02)
   atom    9                 :    12.29573846     (  0.1457449204E-02)
   atom   10                 :    12.29580292     (  0.1457463502E-02)
   atom   11                 :    12.29587555     (  0.1457471359E-02)
   atom   12                 :    12.29578936     (  0.1457459398E-02)
   atom   13                 :    12.29587555     (  0.1457471359E-02)
   atom   14                 :    12.29578936     (  0.1457459398E-02)
   atom   15                 :    12.29573846     (  0.1457449204E-02)
   atom   16                 :    12.29580292     (  0.1457463502E-02)
   atom   17                 :    12.29591677     (  0.1457436309E-02)
   atom   18                 :    12.29569644     (  0.1457484913E-02)
   atom   19                 :    12.29601733     (  0.1457441697E-02)
   atom   20                 :    12.29557746     (  0.1457480989E-02)
   atom   21                 :    12.29591677     (  0.1457436309E-02)
   atom   22                 :    12.29569644     (  0.1457484913E-02)
   atom   23                 :    12.29601733     (  0.1457441697E-02)
   atom   24                 :    12.29557746     (  0.1457480989E-02)
   atom   25                 :    12.29591677     (  0.1457436309E-02)
   atom   26                 :    12.29569644     (  0.1457484913E-02)
   atom   27                 :    12.29591677     (  0.1457436309E-02)
   atom   28                 :    12.29569644     (  0.1457484913E-02)
   atom   29                 :    12.29601733     (  0.1457441697E-02)
   atom   30                 :    12.29557746     (  0.1457480989E-02)
   atom   31                 :    12.29601733     (  0.1457441697E-02)
   atom   32                 :    12.29557746     (  0.1457480989E-02)
   atom   33                 :    12.29598702     (  0.1457441799E-02)
   atom   34                 :    12.29563134     (  0.1457455393E-02)
   atom   35                 :    12.29596045     (  0.1457436163E-02)
   atom   36                 :    12.29570671     (  0.1457461970E-02)
   atom   37                 :    12.29596045     (  0.1457436163E-02)
   atom   38                 :    12.29570671     (  0.1457461970E-02)
   atom   39                 :    12.29593401     (  0.1457451158E-02)
   atom   40                 :    12.29781836     (  0.1458016996E-02)
   atom   41                 :    12.29593401     (  0.1457451158E-02)
   atom   42                 :    12.29781836     (  0.1458016996E-02)
   atom   43                 :    12.29596045     (  0.1457436163E-02)
   atom   44                 :    12.29570671     (  0.1457461970E-02)
   atom   45                 :    12.29596045     (  0.1457436163E-02)
   atom   46                 :    12.29570671     (  0.1457461970E-02)
   atom   47                 :    12.29598702     (  0.1457441799E-02)
   atom   48                 :    12.29563134     (  0.1457455393E-02)
   atom   49                 :    12.29597642     (  0.1457443034E-02)
   atom   50                 :    12.29570636     (  0.1457470187E-02)
   atom   51                 :    12.29389683     (  0.1456892891E-02)
   atom   52                 :    12.29574572     (  0.1457454340E-02)
   atom   53                 :    12.29603901     (  0.1457450733E-02)
   atom   54                 :    12.29566547     (  0.1457465839E-02)
   atom   55                 :    12.29597642     (  0.1457443034E-02)
   atom   56                 :    12.29570636     (  0.1457470187E-02)
   atom   57                 :    12.29597642     (  0.1457443034E-02)
   atom   58                 :    12.29570636     (  0.1457470187E-02)
   atom   59                 :    12.29603901     (  0.1457450733E-02)
   atom   60                 :    12.29566547     (  0.1457465839E-02)
   atom   61                 :    12.29389683     (  0.1456892891E-02)
   atom   62                 :    12.29574572     (  0.1457454340E-02)
   atom   63                 :    12.29597642     (  0.1457443034E-02)
   atom   64                 :    12.29570636     (  0.1457470187E-02)
 total in muffin-tins        :    786.9325346
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.2594216285E-03 (  0.1000000000E-05)
Absolute change in total energy (target)   :    1.152006507     (  0.1000000000E-03)

Time (CPU seconds) :      4591.98

+--------------------+
| Loop number :    9 |
+--------------------+

Energies :
 Fermi                       :     0.204110686729
 sum of eigenvalues          :     -10096.3983529
 electron kinetic            :      18530.4770292
 core electron kinetic       :      18169.2549677
 Coulomb                     :     -35758.7134654
 Coulomb potential           :     -26948.8870739
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.2999774
 Hartree                     :      6026.20645171
 Madelung                    :     -22284.2699284
 xc potential                :     -1677.98830813
 exchange                    :     -1201.43567212
 correlation                 :     -68.6615416266
 electron entropic           :    -0.612431238061E-14
 total energy                :     -18498.3336500

Density of states at Fermi energy :   0.1813242460E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7971274814E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7971274814E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0588035
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29597735     (  0.1457502876E-02)
   atom    2                 :    12.29593734     (  0.1457490485E-02)
   atom    3                 :    12.29593710     (  0.1457490616E-02)
   atom    4                 :    12.29593740     (  0.1457490573E-02)
   atom    5                 :    12.29593710     (  0.1457490616E-02)
   atom    6                 :    12.29593740     (  0.1457490573E-02)
   atom    7                 :    12.29593682     (  0.1457490566E-02)
   atom    8                 :    12.29593821     (  0.1457490442E-02)
   atom    9                 :    12.29590848     (  0.1457473582E-02)
   atom   10                 :    12.29595061     (  0.1457492535E-02)
   atom   11                 :    12.29596438     (  0.1457507066E-02)
   atom   12                 :    12.29592437     (  0.1457488597E-02)
   atom   13                 :    12.29596438     (  0.1457507066E-02)
   atom   14                 :    12.29592437     (  0.1457488597E-02)
   atom   15                 :    12.29590848     (  0.1457473582E-02)
   atom   16                 :    12.29595061     (  0.1457492535E-02)
   atom   17                 :    12.29592908     (  0.1457472080E-02)
   atom   18                 :    12.29594578     (  0.1457508891E-02)
   atom   19                 :    12.29588050     (  0.1457495793E-02)
   atom   20                 :    12.29599417     (  0.1457485380E-02)
   atom   21                 :    12.29592908     (  0.1457472080E-02)
   atom   22                 :    12.29594578     (  0.1457508891E-02)
   atom   23                 :    12.29588050     (  0.1457495793E-02)
   atom   24                 :    12.29599417     (  0.1457485380E-02)
   atom   25                 :    12.29592908     (  0.1457472080E-02)
   atom   26                 :    12.29594578     (  0.1457508891E-02)
   atom   27                 :    12.29592908     (  0.1457472080E-02)
   atom   28                 :    12.29594578     (  0.1457508891E-02)
   atom   29                 :    12.29588050     (  0.1457495793E-02)
   atom   30                 :    12.29599417     (  0.1457485380E-02)
   atom   31                 :    12.29588050     (  0.1457495793E-02)
   atom   32                 :    12.29599417     (  0.1457485380E-02)
   atom   33                 :    12.29593528     (  0.1457488040E-02)
   atom   34                 :    12.29599097     (  0.1457464292E-02)
   atom   35                 :    12.29593972     (  0.1457479049E-02)
   atom   36                 :    12.29597396     (  0.1457481217E-02)
   atom   37                 :    12.29593972     (  0.1457479049E-02)
   atom   38                 :    12.29597396     (  0.1457481217E-02)
   atom   39                 :    12.29602599     (  0.1457479765E-02)
   atom   40                 :    12.29800639     (  0.1458046319E-02)
   atom   41                 :    12.29602599     (  0.1457479765E-02)
   atom   42                 :    12.29800639     (  0.1458046319E-02)
   atom   43                 :    12.29593972     (  0.1457479049E-02)
   atom   44                 :    12.29597396     (  0.1457481217E-02)
   atom   45                 :    12.29593972     (  0.1457479049E-02)
   atom   46                 :    12.29597396     (  0.1457481217E-02)
   atom   47                 :    12.29593528     (  0.1457488040E-02)
   atom   48                 :    12.29599097     (  0.1457464292E-02)
   atom   49                 :    12.29597087     (  0.1457483733E-02)
   atom   50                 :    12.29600566     (  0.1457485822E-02)
   atom   51                 :    12.29395857     (  0.1456924096E-02)
   atom   52                 :    12.29591954     (  0.1457485317E-02)
   atom   53                 :    12.29595405     (  0.1457500720E-02)
   atom   54                 :    12.29601077     (  0.1457476856E-02)
   atom   55                 :    12.29597087     (  0.1457483733E-02)
   atom   56                 :    12.29600566     (  0.1457485822E-02)
   atom   57                 :    12.29597087     (  0.1457483733E-02)
   atom   58                 :    12.29600566     (  0.1457485822E-02)
   atom   59                 :    12.29595405     (  0.1457500720E-02)
   atom   60                 :    12.29601077     (  0.1457476856E-02)
   atom   61                 :    12.29395857     (  0.1456924096E-02)
   atom   62                 :    12.29591954     (  0.1457485317E-02)
   atom   63                 :    12.29597087     (  0.1457483733E-02)
   atom   64                 :    12.29600566     (  0.1457485822E-02)
 total in muffin-tins        :    786.9411965
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.5418343099E-04 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.2267073125     (  0.1000000000E-03)

Time (CPU seconds) :      5161.88

+--------------------+
| Loop number :   10 |
+--------------------+

Energies :
 Fermi                       :     0.204086999186
 sum of eigenvalues          :     -10096.4123307
 electron kinetic            :      18530.4462031
 core electron kinetic       :      18169.2313292
 Coulomb                     :     -35758.7065091
 Coulomb potential           :     -26948.8697185
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3034202
 Hartree                     :      6026.21685082
 Madelung                    :     -22284.2716498
 xc potential                :     -1677.98881533
 exchange                    :     -1201.43601026
 correlation                 :     -68.6615942982
 electron entropic           :    -0.612431228121E-14
 total energy                :     -18498.3579106

Density of states at Fermi energy :   0.1814365613E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7972660805E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7972660805E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0547374
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29604125     (  0.1457529564E-02)
   atom    2                 :    12.29600054     (  0.1457517434E-02)
   atom    3                 :    12.29600077     (  0.1457517404E-02)
   atom    4                 :    12.29600156     (  0.1457517479E-02)
   atom    5                 :    12.29600077     (  0.1457517404E-02)
   atom    6                 :    12.29600156     (  0.1457517479E-02)
   atom    7                 :    12.29600116     (  0.1457517360E-02)
   atom    8                 :    12.29600159     (  0.1457517379E-02)
   atom    9                 :    12.29594013     (  0.1457504426E-02)
   atom   10                 :    12.29600290     (  0.1457520388E-02)
   atom   11                 :    12.29605919     (  0.1457529630E-02)
   atom   12                 :    12.29599960     (  0.1457514256E-02)
   atom   13                 :    12.29605919     (  0.1457529630E-02)
   atom   14                 :    12.29599960     (  0.1457514256E-02)
   atom   15                 :    12.29594013     (  0.1457504426E-02)
   atom   16                 :    12.29600290     (  0.1457520388E-02)
   atom   17                 :    12.29592968     (  0.1457506873E-02)
   atom   18                 :    12.29607141     (  0.1457527897E-02)
   atom   19                 :    12.29602820     (  0.1457512920E-02)
   atom   20                 :    12.29597433     (  0.1457521788E-02)
   atom   21                 :    12.29592968     (  0.1457506873E-02)
   atom   22                 :    12.29607141     (  0.1457527897E-02)
   atom   23                 :    12.29602820     (  0.1457512920E-02)
   atom   24                 :    12.29597433     (  0.1457521788E-02)
   atom   25                 :    12.29592968     (  0.1457506873E-02)
   atom   26                 :    12.29607141     (  0.1457527897E-02)
   atom   27                 :    12.29592968     (  0.1457506873E-02)
   atom   28                 :    12.29607141     (  0.1457527897E-02)
   atom   29                 :    12.29602820     (  0.1457512920E-02)
   atom   30                 :    12.29597433     (  0.1457521788E-02)
   atom   31                 :    12.29602820     (  0.1457512920E-02)
   atom   32                 :    12.29597433     (  0.1457521788E-02)
   atom   33                 :    12.29606379     (  0.1457507688E-02)
   atom   34                 :    12.29596858     (  0.1457500882E-02)
   atom   35                 :    12.29602698     (  0.1457503315E-02)
   atom   36                 :    12.29603580     (  0.1457508037E-02)
   atom   37                 :    12.29602698     (  0.1457503315E-02)
   atom   38                 :    12.29603580     (  0.1457508037E-02)
   atom   39                 :    12.29600795     (  0.1457516766E-02)
   atom   40                 :    12.29812819     (  0.1458065519E-02)
   atom   41                 :    12.29600795     (  0.1457516766E-02)
   atom   42                 :    12.29812819     (  0.1458065519E-02)
   atom   43                 :    12.29602698     (  0.1457503315E-02)
   atom   44                 :    12.29603580     (  0.1457508037E-02)
   atom   45                 :    12.29602698     (  0.1457503315E-02)
   atom   46                 :    12.29603580     (  0.1457508037E-02)
   atom   47                 :    12.29606379     (  0.1457507688E-02)
   atom   48                 :    12.29596858     (  0.1457500882E-02)
   atom   49                 :    12.29603625     (  0.1457510608E-02)
   atom   50                 :    12.29604607     (  0.1457515351E-02)
   atom   51                 :    12.29396049     (  0.1456958533E-02)
   atom   52                 :    12.29606418     (  0.1457501735E-02)
   atom   53                 :    12.29610448     (  0.1457517752E-02)
   atom   54                 :    12.29600979     (  0.1457510948E-02)
   atom   55                 :    12.29603625     (  0.1457510608E-02)
   atom   56                 :    12.29604607     (  0.1457515351E-02)
   atom   57                 :    12.29603625     (  0.1457510608E-02)
   atom   58                 :    12.29604607     (  0.1457515351E-02)
   atom   59                 :    12.29610448     (  0.1457517752E-02)
   atom   60                 :    12.29600979     (  0.1457510948E-02)
   atom   61                 :    12.29396049     (  0.1456958533E-02)
   atom   62                 :    12.29606418     (  0.1457501735E-02)
   atom   63                 :    12.29603625     (  0.1457510608E-02)
   atom   64                 :    12.29604607     (  0.1457515351E-02)
 total in muffin-tins        :    786.9452626
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.3190681267E-04 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.3241621756E-01 (  0.1000000000E-03)

Time (CPU seconds) :      5735.96

+--------------------+
| Loop number :   11 |
+--------------------+

Energies :
 Fermi                       :     0.204071189859
 sum of eigenvalues          :     -10096.4201873
 electron kinetic            :      18530.4264127
 core electron kinetic       :      18169.2112480
 Coulomb                     :     -35758.7008550
 Coulomb potential           :     -26948.8575237
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3043069
 Hartree                     :      6026.22339160
 Madelung                    :     -22284.2720932
 xc potential                :     -1677.98907636
 exchange                    :     -1201.43617797
 correlation                 :     -68.6616292464
 electron entropic           :    -0.612441994495E-14
 total energy                :     -18498.3722496

Density of states at Fermi energy :   0.1814213268E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7973908934E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7973908934E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0519453
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29608619     (  0.1457553801E-02)
   atom    2                 :    12.29604493     (  0.1457541534E-02)
   atom    3                 :    12.29604494     (  0.1457541665E-02)
   atom    4                 :    12.29604435     (  0.1457541685E-02)
   atom    5                 :    12.29604494     (  0.1457541665E-02)
   atom    6                 :    12.29604435     (  0.1457541685E-02)
   atom    7                 :    12.29604386     (  0.1457541517E-02)
   atom    8                 :    12.29604349     (  0.1457541590E-02)
   atom    9                 :    12.29599700     (  0.1457527222E-02)
   atom   10                 :    12.29605392     (  0.1457543704E-02)
   atom   11                 :    12.29609097     (  0.1457555450E-02)
   atom   12                 :    12.29603448     (  0.1457539427E-02)
   atom   13                 :    12.29609097     (  0.1457555450E-02)
   atom   14                 :    12.29603448     (  0.1457539427E-02)
   atom   15                 :    12.29599700     (  0.1457527222E-02)
   atom   16                 :    12.29605392     (  0.1457543704E-02)
   atom   17                 :    12.29601014     (  0.1457526803E-02)
   atom   18                 :    12.29607970     (  0.1457556388E-02)
   atom   19                 :    12.29603752     (  0.1457541209E-02)
   atom   20                 :    12.29605074     (  0.1457541829E-02)
   atom   21                 :    12.29601014     (  0.1457526803E-02)
   atom   22                 :    12.29607970     (  0.1457556388E-02)
   atom   23                 :    12.29603752     (  0.1457541209E-02)
   atom   24                 :    12.29605074     (  0.1457541829E-02)
   atom   25                 :    12.29601014     (  0.1457526803E-02)
   atom   26                 :    12.29607970     (  0.1457556388E-02)
   atom   27                 :    12.29601014     (  0.1457526803E-02)
   atom   28                 :    12.29607970     (  0.1457556388E-02)
   atom   29                 :    12.29603752     (  0.1457541209E-02)
   atom   30                 :    12.29605074     (  0.1457541829E-02)
   atom   31                 :    12.29603752     (  0.1457541209E-02)
   atom   32                 :    12.29605074     (  0.1457541829E-02)
   atom   33                 :    12.29607836     (  0.1457535102E-02)
   atom   34                 :    12.29604957     (  0.1457520443E-02)
   atom   35                 :    12.29606478     (  0.1457528202E-02)
   atom   36                 :    12.29607487     (  0.1457532714E-02)
   atom   37                 :    12.29606478     (  0.1457528202E-02)
   atom   38                 :    12.29607487     (  0.1457532714E-02)
   atom   39                 :    12.29609407     (  0.1457535715E-02)
   atom   40                 :    12.29814208     (  0.1458093603E-02)
   atom   41                 :    12.29609407     (  0.1457535715E-02)
   atom   42                 :    12.29814208     (  0.1458093603E-02)
   atom   43                 :    12.29606478     (  0.1457528202E-02)
   atom   44                 :    12.29607487     (  0.1457532714E-02)
   atom   45                 :    12.29606478     (  0.1457528202E-02)
   atom   46                 :    12.29607487     (  0.1457532714E-02)
   atom   47                 :    12.29607836     (  0.1457535102E-02)
   atom   48                 :    12.29604957     (  0.1457520443E-02)
   atom   49                 :    12.29608521     (  0.1457534090E-02)
   atom   50                 :    12.29609451     (  0.1457538825E-02)
   atom   51                 :    12.29403782     (  0.1456978697E-02)
   atom   52                 :    12.29606638     (  0.1457530840E-02)
   atom   53                 :    12.29610954     (  0.1457546436E-02)
   atom   54                 :    12.29607975     (  0.1457531924E-02)
   atom   55                 :    12.29608521     (  0.1457534090E-02)
   atom   56                 :    12.29609451     (  0.1457538825E-02)
   atom   57                 :    12.29608521     (  0.1457534090E-02)
   atom   58                 :    12.29609451     (  0.1457538825E-02)
   atom   59                 :    12.29610954     (  0.1457546436E-02)
   atom   60                 :    12.29607975     (  0.1457531924E-02)
   atom   61                 :    12.29403782     (  0.1456978697E-02)
   atom   62                 :    12.29606638     (  0.1457530840E-02)
   atom   63                 :    12.29608521     (  0.1457534090E-02)
   atom   64                 :    12.29609451     (  0.1457538825E-02)
 total in muffin-tins        :    786.9480547
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.9425930637E-05 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.6234953205E-02 (  0.1000000000E-03)

Time (CPU seconds) :      6306.64

+--------------------+
| Loop number :   12 |
+--------------------+

Energies :
 Fermi                       :     0.204066161100
 sum of eigenvalues          :     -10096.4196308
 electron kinetic            :      18530.4222618
 core electron kinetic       :      18169.2048911
 Coulomb                     :     -35758.6974514
 Coulomb potential           :     -26948.8528736
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3021497
 Hartree                     :      6026.22463809
 Madelung                    :     -22284.2710146
 xc potential                :     -1677.98901896
 exchange                    :     -1201.43612690
 correlation                 :     -68.6616391536
 electron entropic           :    -0.613888055470E-14
 total energy                :     -18498.3729557

Density of states at Fermi energy :   0.1813886937E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7974319849E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7974319849E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0509909
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29609825     (  0.1457571895E-02)
   atom    2                 :    12.29605862     (  0.1457559379E-02)
   atom    3                 :    12.29605886     (  0.1457559445E-02)
   atom    4                 :    12.29606020     (  0.1457559298E-02)
   atom    5                 :    12.29605886     (  0.1457559445E-02)
   atom    6                 :    12.29606020     (  0.1457559298E-02)
   atom    7                 :    12.29605993     (  0.1457559255E-02)
   atom    8                 :    12.29606154     (  0.1457559026E-02)
   atom    9                 :    12.29601184     (  0.1457544829E-02)
   atom   10                 :    12.29606600     (  0.1457561955E-02)
   atom   11                 :    12.29610405     (  0.1457573441E-02)
   atom   12                 :    12.29605412     (  0.1457556696E-02)
   atom   13                 :    12.29610405     (  0.1457573441E-02)
   atom   14                 :    12.29605412     (  0.1457556696E-02)
   atom   15                 :    12.29601184     (  0.1457544829E-02)
   atom   16                 :    12.29606600     (  0.1457561955E-02)
   atom   17                 :    12.29601792     (  0.1457545292E-02)
   atom   18                 :    12.29609962     (  0.1457573531E-02)
   atom   19                 :    12.29605736     (  0.1457558460E-02)
   atom   20                 :    12.29606285     (  0.1457560187E-02)
   atom   21                 :    12.29601792     (  0.1457545292E-02)
   atom   22                 :    12.29609962     (  0.1457573531E-02)
   atom   23                 :    12.29605736     (  0.1457558460E-02)
   atom   24                 :    12.29606285     (  0.1457560187E-02)
   atom   25                 :    12.29601792     (  0.1457545292E-02)
   atom   26                 :    12.29609962     (  0.1457573531E-02)
   atom   27                 :    12.29601792     (  0.1457545292E-02)
   atom   28                 :    12.29609962     (  0.1457573531E-02)
   atom   29                 :    12.29605736     (  0.1457558460E-02)
   atom   30                 :    12.29606285     (  0.1457560187E-02)
   atom   31                 :    12.29605736     (  0.1457558460E-02)
   atom   32                 :    12.29606285     (  0.1457560187E-02)
   atom   33                 :    12.29610013     (  0.1457551768E-02)
   atom   34                 :    12.29605925     (  0.1457539037E-02)
   atom   35                 :    12.29607913     (  0.1457545836E-02)
   atom   36                 :    12.29609175     (  0.1457550249E-02)
   atom   37                 :    12.29607913     (  0.1457545836E-02)
   atom   38                 :    12.29609175     (  0.1457550249E-02)
   atom   39                 :    12.29610278     (  0.1457554158E-02)
   atom   40                 :    12.29815860     (  0.1458111412E-02)
   atom   41                 :    12.29610278     (  0.1457554158E-02)
   atom   42                 :    12.29815860     (  0.1458111412E-02)
   atom   43                 :    12.29607913     (  0.1457545836E-02)
   atom   44                 :    12.29609175     (  0.1457550249E-02)
   atom   45                 :    12.29607913     (  0.1457545836E-02)
   atom   46                 :    12.29609175     (  0.1457550249E-02)
   atom   47                 :    12.29610013     (  0.1457551768E-02)
   atom   48                 :    12.29605925     (  0.1457539037E-02)
   atom   49                 :    12.29609680     (  0.1457552070E-02)
   atom   50                 :    12.29611128     (  0.1457556278E-02)
   atom   51                 :    12.29404677     (  0.1456997070E-02)
   atom   52                 :    12.29608581     (  0.1457548391E-02)
   atom   53                 :    12.29613131     (  0.1457563298E-02)
   atom   54                 :    12.29609227     (  0.1457550387E-02)
   atom   55                 :    12.29609680     (  0.1457552070E-02)
   atom   56                 :    12.29611128     (  0.1457556278E-02)
   atom   57                 :    12.29609680     (  0.1457552070E-02)
   atom   58                 :    12.29611128     (  0.1457556278E-02)
   atom   59                 :    12.29613131     (  0.1457563298E-02)
   atom   60                 :    12.29609227     (  0.1457550387E-02)
   atom   61                 :    12.29404677     (  0.1456997070E-02)
   atom   62                 :    12.29608581     (  0.1457548391E-02)
   atom   63                 :    12.29609680     (  0.1457552070E-02)
   atom   64                 :    12.29611128     (  0.1457556278E-02)
 total in muffin-tins        :    786.9490091
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.2647015491E-05 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.2264881128E-02 (  0.1000000000E-03)

Time (CPU seconds) :      6878.96

+--------------------+
| Loop number :   13 |
+--------------------+

Energies :
 Fermi                       :     0.204066356831
 sum of eigenvalues          :     -10096.4178060
 electron kinetic            :      18530.4241703
 core electron kinetic       :      18169.2057554
 Coulomb                     :     -35758.6971180
 Coulomb potential           :     -26948.8530126
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3013438
 Hartree                     :      6026.22416555
 Madelung                    :     -22284.2706116
 xc potential                :     -1677.98896362
 exchange                    :     -1201.43608639
 correlation                 :     -68.6616378939
 electron entropic           :    -0.613888055235E-14
 total energy                :     -18498.3706720

Density of states at Fermi energy :   0.1814450834E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7974326046E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7974326046E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0510359
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29610276     (  0.1457575753E-02)
   atom    2                 :    12.29606004     (  0.1457563636E-02)
   atom    3                 :    12.29605985     (  0.1457563596E-02)
   atom    4                 :    12.29605791     (  0.1457563796E-02)
   atom    5                 :    12.29605985     (  0.1457563596E-02)
   atom    6                 :    12.29605791     (  0.1457563796E-02)
   atom    7                 :    12.29605720     (  0.1457563693E-02)
   atom    8                 :    12.29605536     (  0.1457563728E-02)
   atom    9                 :    12.29601050     (  0.1457549235E-02)
   atom   10                 :    12.29606604     (  0.1457565845E-02)
   atom   11                 :    12.29610724     (  0.1457577254E-02)
   atom   12                 :    12.29604940     (  0.1457561612E-02)
   atom   13                 :    12.29610724     (  0.1457577254E-02)
   atom   14                 :    12.29604940     (  0.1457561612E-02)
   atom   15                 :    12.29601050     (  0.1457549235E-02)
   atom   16                 :    12.29606604     (  0.1457565845E-02)
   atom   17                 :    12.29601917     (  0.1457549575E-02)
   atom   18                 :    12.29610066     (  0.1457577788E-02)
   atom   19                 :    12.29605451     (  0.1457562913E-02)
   atom   20                 :    12.29606060     (  0.1457564653E-02)
   atom   21                 :    12.29601917     (  0.1457549575E-02)
   atom   22                 :    12.29610066     (  0.1457577788E-02)
   atom   23                 :    12.29605451     (  0.1457562913E-02)
   atom   24                 :    12.29606060     (  0.1457564653E-02)
   atom   25                 :    12.29601917     (  0.1457549575E-02)
   atom   26                 :    12.29610066     (  0.1457577788E-02)
   atom   27                 :    12.29601917     (  0.1457549575E-02)
   atom   28                 :    12.29610066     (  0.1457577788E-02)
   atom   29                 :    12.29605451     (  0.1457562913E-02)
   atom   30                 :    12.29606060     (  0.1457564653E-02)
   atom   31                 :    12.29605451     (  0.1457562913E-02)
   atom   32                 :    12.29606060     (  0.1457564653E-02)
   atom   33                 :    12.29609417     (  0.1457556933E-02)
   atom   34                 :    12.29605856     (  0.1457543271E-02)
   atom   35                 :    12.29607837     (  0.1457550207E-02)
   atom   36                 :    12.29609111     (  0.1457554742E-02)
   atom   37                 :    12.29607837     (  0.1457550207E-02)
   atom   38                 :    12.29609111     (  0.1457554742E-02)
   atom   39                 :    12.29610258     (  0.1457558530E-02)
   atom   40                 :    12.29816267     (  0.1458115150E-02)
   atom   41                 :    12.29610258     (  0.1457558530E-02)
   atom   42                 :    12.29816267     (  0.1458115150E-02)
   atom   43                 :    12.29607837     (  0.1457550207E-02)
   atom   44                 :    12.29609111     (  0.1457554742E-02)
   atom   45                 :    12.29607837     (  0.1457550207E-02)
   atom   46                 :    12.29609111     (  0.1457554742E-02)
   atom   47                 :    12.29609417     (  0.1457556933E-02)
   atom   48                 :    12.29605856     (  0.1457543271E-02)
   atom   49                 :    12.29609839     (  0.1457556295E-02)
   atom   50                 :    12.29610838     (  0.1457560844E-02)
   atom   51                 :    12.29404868     (  0.1457001361E-02)
   atom   52                 :    12.29608757     (  0.1457552392E-02)
   atom   53                 :    12.29612772     (  0.1457567904E-02)
   atom   54                 :    12.29608912     (  0.1457554619E-02)
   atom   55                 :    12.29609839     (  0.1457556295E-02)
   atom   56                 :    12.29610838     (  0.1457560844E-02)
   atom   57                 :    12.29609839     (  0.1457556295E-02)
   atom   58                 :    12.29610838     (  0.1457560844E-02)
   atom   59                 :    12.29612772     (  0.1457567904E-02)
   atom   60                 :    12.29608912     (  0.1457554619E-02)
   atom   61                 :    12.29404868     (  0.1457001361E-02)
   atom   62                 :    12.29608757     (  0.1457552392E-02)
   atom   63                 :    12.29609839     (  0.1457556295E-02)
   atom   64                 :    12.29610838     (  0.1457560844E-02)
 total in muffin-tins        :    786.9489641
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.2701441973E-05 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.1717518011E-02 (  0.1000000000E-03)

Time (CPU seconds) :      7449.30

+--------------------+
| Loop number :   14 |
+--------------------+

Energies :
 Fermi                       :     0.204066937853
 sum of eigenvalues          :     -10096.4170857
 electron kinetic            :      18530.4250669
 core electron kinetic       :      18169.2060967
 Coulomb                     :     -35758.6971275
 Coulomb potential           :     -26948.8532043
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3011712
 Hartree                     :      6026.22398345
 Madelung                    :     -22284.2705254
 xc potential                :     -1677.98894824
 exchange                    :     -1201.43607535
 correlation                 :     -68.6616372647
 electron entropic           :    -0.612441992005E-14
 total energy                :     -18498.3697733

Density of states at Fermi energy :   0.1814036618E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7974323186E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7974323186E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0510738
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29609834     (  0.1457577347E-02)
   atom    2                 :    12.29605793     (  0.1457565141E-02)
   atom    3                 :    12.29605806     (  0.1457564948E-02)
   atom    4                 :    12.29605848     (  0.1457564744E-02)
   atom    5                 :    12.29605806     (  0.1457564948E-02)
   atom    6                 :    12.29605848     (  0.1457564744E-02)
   atom    7                 :    12.29605809     (  0.1457564879E-02)
   atom    8                 :    12.29605868     (  0.1457564911E-02)
   atom    9                 :    12.29600917     (  0.1457550489E-02)
   atom   10                 :    12.29606625     (  0.1457567315E-02)
   atom   11                 :    12.29610502     (  0.1457578897E-02)
   atom   12                 :    12.29605038     (  0.1457562726E-02)
   atom   13                 :    12.29610502     (  0.1457578897E-02)
   atom   14                 :    12.29605038     (  0.1457562726E-02)
   atom   15                 :    12.29600917     (  0.1457550489E-02)
   atom   16                 :    12.29606625     (  0.1457567315E-02)
   atom   17                 :    12.29601747     (  0.1457550856E-02)
   atom   18                 :    12.29609849     (  0.1457579176E-02)
   atom   19                 :    12.29605529     (  0.1457564144E-02)
   atom   20                 :    12.29606131     (  0.1457565789E-02)
   atom   21                 :    12.29601747     (  0.1457550856E-02)
   atom   22                 :    12.29609849     (  0.1457579176E-02)
   atom   23                 :    12.29605529     (  0.1457564144E-02)
   atom   24                 :    12.29606131     (  0.1457565789E-02)
   atom   25                 :    12.29601747     (  0.1457550856E-02)
   atom   26                 :    12.29609849     (  0.1457579176E-02)
   atom   27                 :    12.29601747     (  0.1457550856E-02)
   atom   28                 :    12.29609849     (  0.1457579176E-02)
   atom   29                 :    12.29605529     (  0.1457564144E-02)
   atom   30                 :    12.29606131     (  0.1457565789E-02)
   atom   31                 :    12.29605529     (  0.1457564144E-02)
   atom   32                 :    12.29606131     (  0.1457565789E-02)
   atom   33                 :    12.29609655     (  0.1457557762E-02)
   atom   34                 :    12.29605884     (  0.1457544316E-02)
   atom   35                 :    12.29607848     (  0.1457551264E-02)
   atom   36                 :    12.29608977     (  0.1457556032E-02)
   atom   37                 :    12.29607848     (  0.1457551264E-02)
   atom   38                 :    12.29608977     (  0.1457556032E-02)
   atom   39                 :    12.29610134     (  0.1457559813E-02)
   atom   40                 :    12.29815898     (  0.1458116640E-02)
   atom   41                 :    12.29610134     (  0.1457559813E-02)
   atom   42                 :    12.29815898     (  0.1458116640E-02)
   atom   43                 :    12.29607848     (  0.1457551264E-02)
   atom   44                 :    12.29608977     (  0.1457556032E-02)
   atom   45                 :    12.29607848     (  0.1457551264E-02)
   atom   46                 :    12.29608977     (  0.1457556032E-02)
   atom   47                 :    12.29609655     (  0.1457557762E-02)
   atom   48                 :    12.29605884     (  0.1457544316E-02)
   atom   49                 :    12.29609686     (  0.1457557762E-02)
   atom   50                 :    12.29610874     (  0.1457562087E-02)
   atom   51                 :    12.29404578     (  0.1457002543E-02)
   atom   52                 :    12.29608549     (  0.1457553699E-02)
   atom   53                 :    12.29612836     (  0.1457569160E-02)
   atom   54                 :    12.29609107     (  0.1457555713E-02)
   atom   55                 :    12.29609686     (  0.1457557762E-02)
   atom   56                 :    12.29610874     (  0.1457562087E-02)
   atom   57                 :    12.29609686     (  0.1457557762E-02)
   atom   58                 :    12.29610874     (  0.1457562087E-02)
   atom   59                 :    12.29612836     (  0.1457569160E-02)
   atom   60                 :    12.29609107     (  0.1457555713E-02)
   atom   61                 :    12.29404578     (  0.1457002543E-02)
   atom   62                 :    12.29608549     (  0.1457553699E-02)
   atom   63                 :    12.29609686     (  0.1457557762E-02)
   atom   64                 :    12.29610874     (  0.1457562087E-02)
 total in muffin-tins        :    786.9489262
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.6827517856E-06 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.1328086328E-02 (  0.1000000000E-03)

Time (CPU seconds) :      8021.30

+--------------------+
| Loop number :   15 |
+--------------------+

Energies :
 Fermi                       :     0.204067249465
 sum of eigenvalues          :     -10096.4165741
 electron kinetic            :      18530.4258050
 core electron kinetic       :      18169.2065462
 Coulomb                     :     -35758.6972612
 Coulomb potential           :     -26948.8534339
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3012090
 Hartree                     :      6026.22388759
 Madelung                    :     -22284.2705443
 xc potential                :     -1677.98894521
 exchange                    :     -1201.43607342
 correlation                 :     -68.6616368368
 electron entropic           :    -0.612441992019E-14
 total energy                :     -18498.3691665

Density of states at Fermi energy :   0.1814108801E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7974317397E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7974317397E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0511095
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29609844     (  0.1457577872E-02)
   atom    2                 :    12.29605760     (  0.1457565540E-02)
   atom    3                 :    12.29605767     (  0.1457565573E-02)
   atom    4                 :    12.29605772     (  0.1457565838E-02)
   atom    5                 :    12.29605767     (  0.1457565573E-02)
   atom    6                 :    12.29605772     (  0.1457565838E-02)
   atom    7                 :    12.29605728     (  0.1457565298E-02)
   atom    8                 :    12.29605756     (  0.1457565656E-02)
   atom    9                 :    12.29600967     (  0.1457551231E-02)
   atom   10                 :    12.29606460     (  0.1457568109E-02)
   atom   11                 :    12.29610379     (  0.1457579561E-02)
   atom   12                 :    12.29605054     (  0.1457563234E-02)
   atom   13                 :    12.29610379     (  0.1457579561E-02)
   atom   14                 :    12.29605054     (  0.1457563234E-02)
   atom   15                 :    12.29600967     (  0.1457551231E-02)
   atom   16                 :    12.29606460     (  0.1457568109E-02)
   atom   17                 :    12.29601705     (  0.1457551526E-02)
   atom   18                 :    12.29609822     (  0.1457579582E-02)
   atom   19                 :    12.29605457     (  0.1457564767E-02)
   atom   20                 :    12.29606049     (  0.1457566286E-02)
   atom   21                 :    12.29601705     (  0.1457551526E-02)
   atom   22                 :    12.29609822     (  0.1457579582E-02)
   atom   23                 :    12.29605457     (  0.1457564767E-02)
   atom   24                 :    12.29606049     (  0.1457566286E-02)
   atom   25                 :    12.29601705     (  0.1457551526E-02)
   atom   26                 :    12.29609822     (  0.1457579582E-02)
   atom   27                 :    12.29601705     (  0.1457551526E-02)
   atom   28                 :    12.29609822     (  0.1457579582E-02)
   atom   29                 :    12.29605457     (  0.1457564767E-02)
   atom   30                 :    12.29606049     (  0.1457566286E-02)
   atom   31                 :    12.29605457     (  0.1457564767E-02)
   atom   32                 :    12.29606049     (  0.1457566286E-02)
   atom   33                 :    12.29609607     (  0.1457558450E-02)
   atom   34                 :    12.29605760     (  0.1457545094E-02)
   atom   35                 :    12.29607734     (  0.1457552170E-02)
   atom   36                 :    12.29608979     (  0.1457556507E-02)
   atom   37                 :    12.29607734     (  0.1457552170E-02)
   atom   38                 :    12.29608979     (  0.1457556507E-02)
   atom   39                 :    12.29610130     (  0.1457560603E-02)
   atom   40                 :    12.29815850     (  0.1458117354E-02)
   atom   41                 :    12.29610130     (  0.1457560603E-02)
   atom   42                 :    12.29815850     (  0.1458117354E-02)
   atom   43                 :    12.29607734     (  0.1457552170E-02)
   atom   44                 :    12.29608979     (  0.1457556507E-02)
   atom   45                 :    12.29607734     (  0.1457552170E-02)
   atom   46                 :    12.29608979     (  0.1457556507E-02)
   atom   47                 :    12.29609607     (  0.1457558450E-02)
   atom   48                 :    12.29605760     (  0.1457545094E-02)
   atom   49                 :    12.29609596     (  0.1457558354E-02)
   atom   50                 :    12.29610849     (  0.1457562521E-02)
   atom   51                 :    12.29404607     (  0.1457003138E-02)
   atom   52                 :    12.29608474     (  0.1457554459E-02)
   atom   53                 :    12.29612813     (  0.1457569696E-02)
   atom   54                 :    12.29608962     (  0.1457556311E-02)
   atom   55                 :    12.29609596     (  0.1457558354E-02)
   atom   56                 :    12.29610849     (  0.1457562521E-02)
   atom   57                 :    12.29609596     (  0.1457558354E-02)
   atom   58                 :    12.29610849     (  0.1457562521E-02)
   atom   59                 :    12.29612813     (  0.1457569696E-02)
   atom   60                 :    12.29608962     (  0.1457556311E-02)
   atom   61                 :    12.29404607     (  0.1457003138E-02)
   atom   62                 :    12.29608474     (  0.1457554459E-02)
   atom   63                 :    12.29609596     (  0.1457558354E-02)
   atom   64                 :    12.29610849     (  0.1457562521E-02)
 total in muffin-tins        :    786.9488905
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.3255220327E-06 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.9388091348E-03 (  0.1000000000E-03)

Time (CPU seconds) :      8592.56

+--------------------+
| Loop number :   16 |
+--------------------+

Energies :
 Fermi                       :     0.204067480343
 sum of eigenvalues          :     -10096.4162878
 electron kinetic            :      18530.4262332
 core electron kinetic       :      18169.2068387
 Coulomb                     :     -35758.6973573
 Coulomb potential           :     -26948.8535759
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3012591
 Hartree                     :      6026.22384156
 Madelung                    :     -22284.2705693
 xc potential                :     -1677.98894512
 exchange                    :     -1201.43607354
 correlation                 :     -68.6616366090
 electron entropic           :    -0.612441992048E-14
 total energy                :     -18498.3688342

Density of states at Fermi energy :   0.1814090414E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7974312621E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7974312621E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0511307
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29609795     (  0.1457578119E-02)
   atom    2                 :    12.29605724     (  0.1457565899E-02)
   atom    3                 :    12.29605732     (  0.1457565778E-02)
   atom    4                 :    12.29605744     (  0.1457565838E-02)
   atom    5                 :    12.29605732     (  0.1457565778E-02)
   atom    6                 :    12.29605744     (  0.1457565838E-02)
   atom    7                 :    12.29605701     (  0.1457565752E-02)
   atom    8                 :    12.29605729     (  0.1457565914E-02)
   atom    9                 :    12.29600873     (  0.1457551385E-02)
   atom   10                 :    12.29606488     (  0.1457568413E-02)
   atom   11                 :    12.29610400     (  0.1457579769E-02)
   atom   12                 :    12.29604967     (  0.1457563434E-02)
   atom   13                 :    12.29610400     (  0.1457579769E-02)
   atom   14                 :    12.29604967     (  0.1457563434E-02)
   atom   15                 :    12.29600873     (  0.1457551385E-02)
   atom   16                 :    12.29606488     (  0.1457568413E-02)
   atom   17                 :    12.29601663     (  0.1457551875E-02)
   atom   18                 :    12.29609790     (  0.1457580059E-02)
   atom   19                 :    12.29605424     (  0.1457564848E-02)
   atom   20                 :    12.29606024     (  0.1457566506E-02)
   atom   21                 :    12.29601663     (  0.1457551875E-02)
   atom   22                 :    12.29609790     (  0.1457580059E-02)
   atom   23                 :    12.29605424     (  0.1457564848E-02)
   atom   24                 :    12.29606024     (  0.1457566506E-02)
   atom   25                 :    12.29601663     (  0.1457551875E-02)
   atom   26                 :    12.29609790     (  0.1457580059E-02)
   atom   27                 :    12.29601663     (  0.1457551875E-02)
   atom   28                 :    12.29609790     (  0.1457580059E-02)
   atom   29                 :    12.29605424     (  0.1457564848E-02)
   atom   30                 :    12.29606024     (  0.1457566506E-02)
   atom   31                 :    12.29605424     (  0.1457564848E-02)
   atom   32                 :    12.29606024     (  0.1457566506E-02)
   atom   33                 :    12.29609548     (  0.1457558882E-02)
   atom   34                 :    12.29605762     (  0.1457545173E-02)
   atom   35                 :    12.29607730     (  0.1457552178E-02)
   atom   36                 :    12.29608919     (  0.1457556914E-02)
   atom   37                 :    12.29607730     (  0.1457552178E-02)
   atom   38                 :    12.29608919     (  0.1457556914E-02)
   atom   39                 :    12.29610062     (  0.1457560771E-02)
   atom   40                 :    12.29815838     (  0.1458117616E-02)
   atom   41                 :    12.29610062     (  0.1457560771E-02)
   atom   42                 :    12.29815838     (  0.1458117616E-02)
   atom   43                 :    12.29607730     (  0.1457552178E-02)
   atom   44                 :    12.29608919     (  0.1457556914E-02)
   atom   45                 :    12.29607730     (  0.1457552178E-02)
   atom   46                 :    12.29608919     (  0.1457556914E-02)
   atom   47                 :    12.29609548     (  0.1457558882E-02)
   atom   48                 :    12.29605762     (  0.1457545173E-02)
   atom   49                 :    12.29609587     (  0.1457558545E-02)
   atom   50                 :    12.29610794     (  0.1457562862E-02)
   atom   51                 :    12.29404530     (  0.1457003487E-02)
   atom   52                 :    12.29608470     (  0.1457554794E-02)
   atom   53                 :    12.29612753     (  0.1457570054E-02)
   atom   54                 :    12.29608966     (  0.1457556567E-02)
   atom   55                 :    12.29609587     (  0.1457558545E-02)
   atom   56                 :    12.29610794     (  0.1457562862E-02)
   atom   57                 :    12.29609587     (  0.1457558545E-02)
   atom   58                 :    12.29610794     (  0.1457562862E-02)
   atom   59                 :    12.29612753     (  0.1457570054E-02)
   atom   60                 :    12.29608966     (  0.1457556567E-02)
   atom   61                 :    12.29404530     (  0.1457003487E-02)
   atom   62                 :    12.29608470     (  0.1457554794E-02)
   atom   63                 :    12.29609587     (  0.1457558545E-02)
   atom   64                 :    12.29610794     (  0.1457562862E-02)
 total in muffin-tins        :    786.9488693
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.1594034961E-06 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.5670101782E-03 (  0.1000000000E-03)

Time (CPU seconds) :      9165.03

+--------------------+
| Loop number :   17 |
+--------------------+

Energies :
 Fermi                       :     0.204067595806
 sum of eigenvalues          :     -10096.4161476
 electron kinetic            :      18530.4264470
 core electron kinetic       :      18169.2070387
 Coulomb                     :     -35758.6974217
 Coulomb potential           :     -26948.8536475
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3013163
 Hartree                     :      6026.22383442
 Madelung                    :     -22284.2705979
 xc potential                :     -1677.98894712
 exchange                    :     -1201.43607508
 correlation                 :     -68.6616365506
 electron entropic           :    -0.612441992051E-14
 total energy                :     -18498.3686863

Density of states at Fermi energy :   0.1814099557E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7974312470E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7974312470E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0511392
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29609788     (  0.1457578267E-02)
   atom    2                 :    12.29605710     (  0.1457565720E-02)
   atom    3                 :    12.29605719     (  0.1457565934E-02)
   atom    4                 :    12.29605729     (  0.1457566003E-02)
   atom    5                 :    12.29605719     (  0.1457565934E-02)
   atom    6                 :    12.29605729     (  0.1457566003E-02)
   atom    7                 :    12.29605686     (  0.1457565699E-02)
   atom    8                 :    12.29605717     (  0.1457565945E-02)
   atom    9                 :    12.29600879     (  0.1457551530E-02)
   atom   10                 :    12.29606458     (  0.1457568349E-02)
   atom   11                 :    12.29610369     (  0.1457579779E-02)
   atom   12                 :    12.29604969     (  0.1457563504E-02)
   atom   13                 :    12.29610369     (  0.1457579779E-02)
   atom   14                 :    12.29604969     (  0.1457563504E-02)
   atom   15                 :    12.29600879     (  0.1457551530E-02)
   atom   16                 :    12.29606458     (  0.1457568349E-02)
   atom   17                 :    12.29601666     (  0.1457551753E-02)
   atom   18                 :    12.29609762     (  0.1457580182E-02)
   atom   19                 :    12.29605415     (  0.1457564921E-02)
   atom   20                 :    12.29606004     (  0.1457566650E-02)
   atom   21                 :    12.29601666     (  0.1457551753E-02)
   atom   22                 :    12.29609762     (  0.1457580182E-02)
   atom   23                 :    12.29605415     (  0.1457564921E-02)
   atom   24                 :    12.29606004     (  0.1457566650E-02)
   atom   25                 :    12.29601666     (  0.1457551753E-02)
   atom   26                 :    12.29609762     (  0.1457580182E-02)
   atom   27                 :    12.29601666     (  0.1457551753E-02)
   atom   28                 :    12.29609762     (  0.1457580182E-02)
   atom   29                 :    12.29605415     (  0.1457564921E-02)
   atom   30                 :    12.29606004     (  0.1457566650E-02)
   atom   31                 :    12.29605415     (  0.1457564921E-02)
   atom   32                 :    12.29606004     (  0.1457566650E-02)
   atom   33                 :    12.29609546     (  0.1457558839E-02)
   atom   34                 :    12.29605737     (  0.1457545329E-02)
   atom   35                 :    12.29607713     (  0.1457552499E-02)
   atom   36                 :    12.29608906     (  0.1457556954E-02)
   atom   37                 :    12.29607713     (  0.1457552499E-02)
   atom   38                 :    12.29608906     (  0.1457556954E-02)
   atom   39                 :    12.29610071     (  0.1457560870E-02)
   atom   40                 :    12.29815808     (  0.1458117750E-02)
   atom   41                 :    12.29610071     (  0.1457560870E-02)
   atom   42                 :    12.29815808     (  0.1458117750E-02)
   atom   43                 :    12.29607713     (  0.1457552499E-02)
   atom   44                 :    12.29608906     (  0.1457556954E-02)
   atom   45                 :    12.29607713     (  0.1457552499E-02)
   atom   46                 :    12.29608906     (  0.1457556954E-02)
   atom   47                 :    12.29609546     (  0.1457558839E-02)
   atom   48                 :    12.29605737     (  0.1457545329E-02)
   atom   49                 :    12.29609573     (  0.1457558408E-02)
   atom   50                 :    12.29610781     (  0.1457563047E-02)
   atom   51                 :    12.29404541     (  0.1457003471E-02)
   atom   52                 :    12.29608436     (  0.1457554710E-02)
   atom   53                 :    12.29612749     (  0.1457569884E-02)
   atom   54                 :    12.29608940     (  0.1457556860E-02)
   atom   55                 :    12.29609573     (  0.1457558408E-02)
   atom   56                 :    12.29610781     (  0.1457563047E-02)
   atom   57                 :    12.29609573     (  0.1457558408E-02)
   atom   58                 :    12.29610781     (  0.1457563047E-02)
   atom   59                 :    12.29612749     (  0.1457569884E-02)
   atom   60                 :    12.29608940     (  0.1457556860E-02)
   atom   61                 :    12.29404541     (  0.1457003471E-02)
   atom   62                 :    12.29608436     (  0.1457554710E-02)
   atom   63                 :    12.29609573     (  0.1457558408E-02)
   atom   64                 :    12.29610781     (  0.1457563047E-02)
 total in muffin-tins        :    786.9488608
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.1056777173E-06 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.2896513652E-03 (  0.1000000000E-03)

Time (CPU seconds) :      9735.41

+--------------------+
| Loop number :   18 |
+--------------------+

Energies :
 Fermi                       :     0.204067611594
 sum of eigenvalues          :     -10096.4161367
 electron kinetic            :      18530.4264621
 core electron kinetic       :      18169.2070613
 Coulomb                     :     -35758.6974289
 Coulomb potential           :     -26948.8536511
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3013272
 Hartree                     :      6026.22383801
 Madelung                    :     -22284.2706033
 xc potential                :     -1677.98894770
 exchange                    :     -1201.43607551
 correlation                 :     -68.6616365609
 electron entropic           :    -0.612441992051E-14
 total energy                :     -18498.3686789

Density of states at Fermi energy :   0.1814094822E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7974312249E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7974312249E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0511392
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29609786     (  0.1457578187E-02)
   atom    2                 :    12.29605711     (  0.1457565943E-02)
   atom    3                 :    12.29605719     (  0.1457566758E-02)
   atom    4                 :    12.29605730     (  0.1457565944E-02)
   atom    5                 :    12.29605719     (  0.1457566758E-02)
   atom    6                 :    12.29605730     (  0.1457565944E-02)
   atom    7                 :    12.29605686     (  0.1457565595E-02)
   atom    8                 :    12.29605716     (  0.1457565876E-02)
   atom    9                 :    12.29600879     (  0.1457551447E-02)
   atom   10                 :    12.29606456     (  0.1457568288E-02)
   atom   11                 :    12.29610368     (  0.1457579729E-02)
   atom   12                 :    12.29604971     (  0.1457563551E-02)
   atom   13                 :    12.29610368     (  0.1457579729E-02)
   atom   14                 :    12.29604971     (  0.1457563551E-02)
   atom   15                 :    12.29600879     (  0.1457551447E-02)
   atom   16                 :    12.29606456     (  0.1457568288E-02)
   atom   17                 :    12.29601654     (  0.1457551936E-02)
   atom   18                 :    12.29609774     (  0.1457580079E-02)
   atom   19                 :    12.29605409     (  0.1457565085E-02)
   atom   20                 :    12.29606011     (  0.1457566689E-02)
   atom   21                 :    12.29601654     (  0.1457551936E-02)
   atom   22                 :    12.29609774     (  0.1457580079E-02)
   atom   23                 :    12.29605409     (  0.1457565085E-02)
   atom   24                 :    12.29606011     (  0.1457566689E-02)
   atom   25                 :    12.29601654     (  0.1457551936E-02)
   atom   26                 :    12.29609774     (  0.1457580079E-02)
   atom   27                 :    12.29601654     (  0.1457551936E-02)
   atom   28                 :    12.29609774     (  0.1457580079E-02)
   atom   29                 :    12.29605409     (  0.1457565085E-02)
   atom   30                 :    12.29606011     (  0.1457566689E-02)
   atom   31                 :    12.29605409     (  0.1457565085E-02)
   atom   32                 :    12.29606011     (  0.1457566689E-02)
   atom   33                 :    12.29609543     (  0.1457558774E-02)
   atom   34                 :    12.29605740     (  0.1457545487E-02)
   atom   35                 :    12.29607707     (  0.1457552512E-02)
   atom   36                 :    12.29608914     (  0.1457556773E-02)
   atom   37                 :    12.29607707     (  0.1457552512E-02)
   atom   38                 :    12.29608914     (  0.1457556773E-02)
   atom   39                 :    12.29610062     (  0.1457560952E-02)
   atom   40                 :    12.29815815     (  0.1458117494E-02)
   atom   41                 :    12.29610062     (  0.1457560952E-02)
   atom   42                 :    12.29815815     (  0.1458117494E-02)
   atom   43                 :    12.29607707     (  0.1457552512E-02)
   atom   44                 :    12.29608914     (  0.1457556773E-02)
   atom   45                 :    12.29607707     (  0.1457552512E-02)
   atom   46                 :    12.29608914     (  0.1457556773E-02)
   atom   47                 :    12.29609543     (  0.1457558774E-02)
   atom   48                 :    12.29605740     (  0.1457545487E-02)
   atom   49                 :    12.29609566     (  0.1457558584E-02)
   atom   50                 :    12.29610788     (  0.1457563107E-02)
   atom   51                 :    12.29404531     (  0.1457003526E-02)
   atom   52                 :    12.29608445     (  0.1457554614E-02)
   atom   53                 :    12.29612746     (  0.1457570181E-02)
   atom   54                 :    12.29608944     (  0.1457556727E-02)
   atom   55                 :    12.29609566     (  0.1457558584E-02)
   atom   56                 :    12.29610788     (  0.1457563107E-02)
   atom   57                 :    12.29609566     (  0.1457558584E-02)
   atom   58                 :    12.29610788     (  0.1457563107E-02)
   atom   59                 :    12.29612746     (  0.1457570181E-02)
   atom   60                 :    12.29608944     (  0.1457556727E-02)
   atom   61                 :    12.29404531     (  0.1457003526E-02)
   atom   62                 :    12.29608445     (  0.1457554614E-02)
   atom   63                 :    12.29609566     (  0.1457558584E-02)
   atom   64                 :    12.29610788     (  0.1457563107E-02)
 total in muffin-tins        :    786.9488608
 total charge                :    896.0000000

RMS change in Kohn-Sham potential (target) :   0.4959559192E-07 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.7982147872E-04 (  0.1000000000E-03)

Convergence targets achieved

Time (CPU seconds) :     10307.06

+--------------------+
| Loop number :   19 |
+--------------------+

Energies :
 Fermi                       :     0.204067611150
 sum of eigenvalues          :     -10096.4161437
 electron kinetic            :      18530.4264483
 core electron kinetic       :      18169.2070511
 Coulomb                     :     -35758.6974292
 Coulomb potential           :     -26948.8536437
 nuclear-nuclear             :     -2783.61993976
 electron-nuclear            :     -39001.3013353
 Hartree                     :      6026.22384579
 Madelung                    :     -22284.2706074
 xc potential                :     -1677.98894837
 exchange                    :     -1201.43607599
 correlation                 :     -68.6616365916
 electron entropic           :    -0.613888055438E-14
 total energy                :     -18498.3686935

Density of states at Fermi energy :   0.1814096384E-09
 (states/Hartree/unit cell)

Estimated indirect band gap :   0.7974312947E-01
 from k-point      1 to k-point      1
Estimated direct band gap   :   0.7974312947E-01
 at k-point      1

Charges :
 core                        :    640.0000000
 valence                     :    256.0000000
 interstitial                :    109.0511375
 muffin-tins (core leakage)
  species :    1 (Si)
   atom    1                 :    12.29609789     (  0.1457578084E-02)
   atom    2                 :    12.29605714     (  0.1457565668E-02)
   atom    3                 :    12.29605722     (  0.1457565902E-02)
   atom    4                 :    12.29605732     (  0.1457565737E-02)
   atom    5                 :    12.29605722     (  0.1457565902E-02)
   atom    6                 :    12.29605732     (  0.1457565737E-02)
   atom    7                 :    12.29605689     (  0.1457565656E-02)
   atom    8                 :    12.29605718     (  0.1457565898E-02)
   atom    9                 :    12.29600880     (  0.1457551244E-02)
   atom   10                 :    12.29606460     (  0.1457568092E-02)
   atom   11                 :    12.29610373     (  0.1457579689E-02)
   atom   12                 :    12.29604972     (  0.1457563508E-02)
   atom   13                 :    12.29610373     (  0.1457579689E-02)
   atom   14                 :    12.29604972     (  0.1457563508E-02)
   atom   15                 :    12.29600880     (  0.1457551244E-02)
   atom   16                 :    12.29606460     (  0.1457568092E-02)
   atom   17                 :    12.29601658     (  0.1457551909E-02)
   atom   18                 :    12.29609775     (  0.1457579934E-02)
   atom   19                 :    12.29605416     (  0.1457564971E-02)
   atom   20                 :    12.29606009     (  0.1457566527E-02)
   atom   21                 :    12.29601658     (  0.1457551909E-02)
   atom   22                 :    12.29609775     (  0.1457579934E-02)
   atom   23                 :    12.29605416     (  0.1457564971E-02)
   atom   24                 :    12.29606009     (  0.1457566527E-02)
   atom   25                 :    12.29601658     (  0.1457551909E-02)
   atom   26                 :    12.29609775     (  0.1457579934E-02)
   atom   27                 :    12.29601658     (  0.1457551909E-02)
   atom   28                 :    12.29609775     (  0.1457579934E-02)
   atom   29                 :    12.29605416     (  0.1457564971E-02)
   atom   30                 :    12.29606009     (  0.1457566527E-02)
   atom   31                 :    12.29605416     (  0.1457564971E-02)
   atom   32                 :    12.29606009     (  0.1457566527E-02)
   atom   33                 :    12.29609547     (  0.1457558665E-02)
   atom   34                 :    12.29605740     (  0.1457545447E-02)
   atom   35                 :    12.29607712     (  0.1457552505E-02)
   atom   36                 :    12.29608914     (  0.1457556649E-02)
   atom   37                 :    12.29607712     (  0.1457552505E-02)
   atom   38                 :    12.29608914     (  0.1457556649E-02)
   atom   39                 :    12.29610065     (  0.1457560566E-02)
   atom   40                 :    12.29815818     (  0.1458117527E-02)
   atom   41                 :    12.29610065     (  0.1457560566E-02)
   atom   42                 :    12.29815818     (  0.1458117527E-02)
   atom   43                 :    12.29607712     (  0.1457552505E-02)
   atom   44                 :    12.29608914     (  0.1457556649E-02)
   atom   45                 :    12.29607712     (  0.1457552505E-02)
   atom   46                 :    12.29608914     (  0.1457556649E-02)
   atom   47                 :    12.29609547     (  0.1457558665E-02)
   atom   48                 :    12.29605740     (  0.1457545447E-02)
   atom   49                 :    12.29609571     (  0.1457558522E-02)
   atom   50                 :    12.29610788     (  0.1457563086E-02)
   atom   51                 :    12.29404535     (  0.1457003433E-02)
   atom   52                 :    12.29608448     (  0.1457554755E-02)
   atom   53                 :    12.29612751     (  0.1457569973E-02)
   atom   54                 :    12.29608943     (  0.1457556683E-02)
   atom   55                 :    12.29609571     (  0.1457558522E-02)
   atom   56                 :    12.29610788     (  0.1457563086E-02)
   atom   57                 :    12.29609571     (  0.1457558522E-02)
   atom   58                 :    12.29610788     (  0.1457563086E-02)
   atom   59                 :    12.29612751     (  0.1457569973E-02)
   atom   60                 :    12.29608943     (  0.1457556683E-02)
   atom   61                 :    12.29404535     (  0.1457003433E-02)
   atom   62                 :    12.29608448     (  0.1457554755E-02)
   atom   63                 :    12.29609571     (  0.1457558522E-02)
   atom   64                 :    12.29610788     (  0.1457563086E-02)
 total in muffin-tins        :    786.9488625
 total charge                :    896.0000000

+------------------------------+
| Self-consistent loop stopped |
+------------------------------+

Wrote STATE.OUT

Forces :
 species :    1 (Si)
  atom :    1
   Hellmann-Feynman          :    -0.00038214    0.00000000    0.00000000
   IBS                       :    -0.00244450    0.00000000    0.00000000
   total force               :    -0.00275010   -0.00000000   -0.00000000
   total magnitude           :     0.00275010
  atom :    2
   Hellmann-Feynman          :     0.00013114    0.00000000    0.00000000
   IBS                       :    -0.00020673    0.00000000    0.00000000
   total force               :     0.00000096   -0.00000000   -0.00000000
   total magnitude           :     0.00000096
  atom :    3
   Hellmann-Feynman          :     0.00014858    0.00000000    0.00000000
   IBS                       :    -0.00022461    0.00000000    0.00000000
   total force               :     0.00000051   -0.00000000   -0.00000000
   total magnitude           :     0.00000051
  atom :    4
   Hellmann-Feynman          :    -0.00004116    0.00000000    0.00000000
   IBS                       :    -0.00004202    0.00000000    0.00000000
   total force               :    -0.00000664   -0.00000000   -0.00000000
   total magnitude           :     0.00000664
  atom :    5
   Hellmann-Feynman          :     0.00014858    0.00000000    0.00000000
   IBS                       :    -0.00022461    0.00000000    0.00000000
   total force               :     0.00000051   -0.00000000   -0.00000000
   total magnitude           :     0.00000051
  atom :    6
   Hellmann-Feynman          :    -0.00004116    0.00000000    0.00000000
   IBS                       :    -0.00004202    0.00000000    0.00000000
   total force               :    -0.00000664   -0.00000000   -0.00000000
   total magnitude           :     0.00000664
  atom :    7
   Hellmann-Feynman          :    -0.00060922    0.00000000    0.00000000
   IBS                       :     0.00044275    0.00000000    0.00000000
   total force               :    -0.00008993   -0.00000000   -0.00000000
   total magnitude           :     0.00008993
  atom :    8
   Hellmann-Feynman          :     0.00009000    0.00000000    0.00000000
   IBS                       :    -0.00017392    0.00000000    0.00000000
   total force               :    -0.00000738   -0.00000000   -0.00000000
   total magnitude           :     0.00000738
  atom :    9
   Hellmann-Feynman          :    -0.00063116   -0.00037746   -0.00037746
   IBS                       :     0.00044603    0.00039453    0.00039453
   total force               :    -0.00010859    0.00001707    0.00001707
   total magnitude           :     0.00011124
  atom :   10
   Hellmann-Feynman          :     0.00010887    0.00000113    0.00000113
   IBS                       :    -0.00018597    0.00000019    0.00000019
   total force               :    -0.00000056    0.00000132    0.00000132
   total magnitude           :     0.00000195
  atom :   11
   Hellmann-Feynman          :    -0.00063085   -0.00037441    0.00037441
   IBS                       :     0.00044596    0.00039104   -0.00039104
   total force               :    -0.00010834    0.00001663   -0.00001663
   total magnitude           :     0.00011086
  atom :   12
   Hellmann-Feynman          :     0.00010929    0.00000135   -0.00000135
   IBS                       :    -0.00018632   -0.00000007    0.00000007
   total force               :    -0.00000048    0.00000127   -0.00000127
   total magnitude           :     0.00000187
  atom :   13
   Hellmann-Feynman          :    -0.00063085    0.00037441   -0.00037441
   IBS                       :     0.00044596   -0.00039104    0.00039104
   total force               :    -0.00010834   -0.00001663    0.00001663
   total magnitude           :     0.00011086
  atom :   14
   Hellmann-Feynman          :     0.00010929   -0.00000135    0.00000135
   IBS                       :    -0.00018632    0.00000007   -0.00000007
   total force               :    -0.00000048   -0.00000127    0.00000127
   total magnitude           :     0.00000187
  atom :   15
   Hellmann-Feynman          :    -0.00063116    0.00037746    0.00037746
   IBS                       :     0.00044603   -0.00039453   -0.00039453
   total force               :    -0.00010859   -0.00001707   -0.00001707
   total magnitude           :     0.00011124
  atom :   16
   Hellmann-Feynman          :     0.00010887   -0.00000113   -0.00000113
   IBS                       :    -0.00018597   -0.00000019   -0.00000019
   total force               :    -0.00000056   -0.00000132   -0.00000132
   total magnitude           :     0.00000195
  atom :   17
   Hellmann-Feynman          :     0.00004988   -0.00002875    0.00002102
   IBS                       :    -0.00009635    0.00001216    0.00001816
   total force               :     0.00003008   -0.00001660    0.00003917
   total magnitude           :     0.00005210
  atom :   18
   Hellmann-Feynman          :     0.00004909   -0.00003268   -0.00002150
   IBS                       :    -0.00009526    0.00001594   -0.00001788
   total force               :     0.00003037   -0.00001674   -0.00003937
   total magnitude           :     0.00005246
  atom :   19
   Hellmann-Feynman          :     0.00010407   -0.00004016   -0.00007222
   IBS                       :    -0.00017957    0.00003885    0.00006227
   total force               :     0.00000104   -0.00000131   -0.00000995
   total magnitude           :     0.00001009
  atom :   20
   Hellmann-Feynman          :     0.00010479   -0.00003951    0.00007216
   IBS                       :    -0.00018031    0.00003822   -0.00006224
   total force               :     0.00000102   -0.00000128    0.00000992
   total magnitude           :     0.00001005
  atom :   21
   Hellmann-Feynman          :     0.00004988    0.00002875   -0.00002102
   IBS                       :    -0.00009635   -0.00001216   -0.00001816
   total force               :     0.00003008    0.00001660   -0.00003917
   total magnitude           :     0.00005210
  atom :   22
   Hellmann-Feynman          :     0.00004909    0.00003268    0.00002150
   IBS                       :    -0.00009526   -0.00001594    0.00001788
   total force               :     0.00003037    0.00001674    0.00003937
   total magnitude           :     0.00005246
  atom :   23
   Hellmann-Feynman          :     0.00010407    0.00004016    0.00007222
   IBS                       :    -0.00017957   -0.00003885   -0.00006227
   total force               :     0.00000104    0.00000131    0.00000995
   total magnitude           :     0.00001009
  atom :   24
   Hellmann-Feynman          :     0.00010479    0.00003951   -0.00007216
   IBS                       :    -0.00018031   -0.00003822    0.00006224
   total force               :     0.00000102    0.00000128   -0.00000992
   total magnitude           :     0.00001005
  atom :   25
   Hellmann-Feynman          :     0.00004988    0.00002102   -0.00002875
   IBS                       :    -0.00009635    0.00001816    0.00001216
   total force               :     0.00003008    0.00003917   -0.00001660
   total magnitude           :     0.00005210
  atom :   26
   Hellmann-Feynman          :     0.00004909   -0.00002150   -0.00003268
   IBS                       :    -0.00009526   -0.00001788    0.00001594
   total force               :     0.00003037   -0.00003937   -0.00001674
   total magnitude           :     0.00005246
  atom :   27
   Hellmann-Feynman          :     0.00004988   -0.00002102    0.00002875
   IBS                       :    -0.00009635   -0.00001816   -0.00001216
   total force               :     0.00003008   -0.00003917    0.00001660
   total magnitude           :     0.00005210
  atom :   28
   Hellmann-Feynman          :     0.00004909    0.00002150    0.00003268
   IBS                       :    -0.00009526    0.00001788   -0.00001594
   total force               :     0.00003037    0.00003937    0.00001674
   total magnitude           :     0.00005246
  atom :   29
   Hellmann-Feynman          :     0.00010407   -0.00007222   -0.00004016
   IBS                       :    -0.00017957    0.00006227    0.00003885
   total force               :     0.00000104   -0.00000995   -0.00000131
   total magnitude           :     0.00001009
  atom :   30
   Hellmann-Feynman          :     0.00010479    0.00007216   -0.00003951
   IBS                       :    -0.00018031   -0.00006224    0.00003822
   total force               :     0.00000102    0.00000992   -0.00000128
   total magnitude           :     0.00001005
  atom :   31
   Hellmann-Feynman          :     0.00010407    0.00007222    0.00004016
   IBS                       :    -0.00017957   -0.00006227   -0.00003885
   total force               :     0.00000104    0.00000995    0.00000131
   total magnitude           :     0.00001009
  atom :   32
   Hellmann-Feynman          :     0.00010479   -0.00007216    0.00003951
   IBS                       :    -0.00018031    0.00006224   -0.00003822
   total force               :     0.00000102   -0.00000992    0.00000128
   total magnitude           :     0.00001005
  atom :   33
   Hellmann-Feynman          :     0.00002808    0.00004088    0.00004088
   IBS                       :    -0.00010734   -0.00003371   -0.00003371
   total force               :    -0.00000271    0.00000717    0.00000717
   total magnitude           :     0.00001049
  atom :   34
   Hellmann-Feynman          :     0.00041120   -0.00018084   -0.00018084
   IBS                       :    -0.00043908    0.00018843    0.00018843
   total force               :     0.00004866    0.00000758    0.00000758
   total magnitude           :     0.00004983
  atom :   35
   Hellmann-Feynman          :     0.00001452    0.00006042   -0.00006488
   IBS                       :    -0.00007963   -0.00005298    0.00007011
   total force               :     0.00001144    0.00000744    0.00000522
   total magnitude           :     0.00001461
  atom :   36
   Hellmann-Feynman          :    -0.00008023    0.00009434    0.00007187
   IBS                       :     0.00000292   -0.00009164   -0.00006506
   total force               :    -0.00000077    0.00000270    0.00000681
   total magnitude           :     0.00000736
  atom :   37
   Hellmann-Feynman          :     0.00001452   -0.00006488    0.00006042
   IBS                       :    -0.00007963    0.00007011   -0.00005298
   total force               :     0.00001144    0.00000522    0.00000744
   total magnitude           :     0.00001461
  atom :   38
   Hellmann-Feynman          :    -0.00008023    0.00007187    0.00009434
   IBS                       :     0.00000292   -0.00006506   -0.00009164
   total force               :    -0.00000077    0.00000681    0.00000270
   total magnitude           :     0.00000736
  atom :   39
   Hellmann-Feynman          :     0.00007447    0.00004485    0.00004485
   IBS                       :    -0.00015106   -0.00003808   -0.00003808
   total force               :    -0.00000004    0.00000677    0.00000677
   total magnitude           :     0.00000957
  atom :   40
   Hellmann-Feynman          :     0.00094673   -0.00002109   -0.00002109
   IBS                       :    -0.00032631    0.00046411    0.00046411
   total force               :     0.00069696    0.00044302    0.00044302
   total magnitude           :     0.00093717
  atom :   41
   Hellmann-Feynman          :     0.00007447   -0.00004485   -0.00004485
   IBS                       :    -0.00015106    0.00003808    0.00003808
   total force               :    -0.00000004   -0.00000677   -0.00000677
   total magnitude           :     0.00000957
  atom :   42
   Hellmann-Feynman          :     0.00094673    0.00002109    0.00002109
   IBS                       :    -0.00032631   -0.00046411   -0.00046411
   total force               :     0.00069696   -0.00044302   -0.00044302
   total magnitude           :     0.00093717
  atom :   43
   Hellmann-Feynman          :     0.00001452    0.00006488   -0.00006042
   IBS                       :    -0.00007963   -0.00007011    0.00005298
   total force               :     0.00001144   -0.00000522   -0.00000744
   total magnitude           :     0.00001461
  atom :   44
   Hellmann-Feynman          :    -0.00008023   -0.00007187   -0.00009434
   IBS                       :     0.00000292    0.00006506    0.00009164
   total force               :    -0.00000077   -0.00000681   -0.00000270
   total magnitude           :     0.00000736
  atom :   45
   Hellmann-Feynman          :     0.00001452   -0.00006042    0.00006488
   IBS                       :    -0.00007963    0.00005298   -0.00007011
   total force               :     0.00001144   -0.00000744   -0.00000522
   total magnitude           :     0.00001461
  atom :   46
   Hellmann-Feynman          :    -0.00008023   -0.00009434   -0.00007187
   IBS                       :     0.00000292    0.00009164    0.00006506
   total force               :    -0.00000077   -0.00000270   -0.00000681
   total magnitude           :     0.00000736
  atom :   47
   Hellmann-Feynman          :     0.00002808   -0.00004088   -0.00004088
   IBS                       :    -0.00010734    0.00003371    0.00003371
   total force               :    -0.00000271   -0.00000717   -0.00000717
   total magnitude           :     0.00001049
  atom :   48
   Hellmann-Feynman          :     0.00041120    0.00018084    0.00018084
   IBS                       :    -0.00043908   -0.00018843   -0.00018843
   total force               :     0.00004866   -0.00000758   -0.00000758
   total magnitude           :     0.00004983
  atom :   49
   Hellmann-Feynman          :    -0.00008036   -0.00007199    0.00009450
   IBS                       :     0.00000314    0.00006529   -0.00009163
   total force               :    -0.00000068   -0.00000670    0.00000286
   total magnitude           :     0.00000732
  atom :   50
   Hellmann-Feynman          :     0.00001455    0.00006515    0.00006151
   IBS                       :    -0.00007964   -0.00007048   -0.00005394
   total force               :     0.00001146   -0.00000533    0.00000756
   total magnitude           :     0.00001473
  atom :   51
   Hellmann-Feynman          :     0.00092907    0.00003998   -0.00003998
   IBS                       :    -0.00031470   -0.00046853    0.00046853
   total force               :     0.00069091   -0.00042855    0.00042855
   total magnitude           :     0.00091906
  atom :   52
   Hellmann-Feynman          :     0.00007451   -0.00004532    0.00004532
   IBS                       :    -0.00015101    0.00003858   -0.00003858
   total force               :     0.00000004   -0.00000674    0.00000674
   total magnitude           :     0.00000953
  atom :   53
   Hellmann-Feynman          :     0.00041070    0.00018161   -0.00018161
   IBS                       :    -0.00043889   -0.00018920    0.00018920
   total force               :     0.00004835   -0.00000758    0.00000758
   total magnitude           :     0.00004953
  atom :   54
   Hellmann-Feynman          :     0.00002777   -0.00004096    0.00004096
   IBS                       :    -0.00010706    0.00003385   -0.00003385
   total force               :    -0.00000275   -0.00000712    0.00000712
   total magnitude           :     0.00001043
  atom :   55
   Hellmann-Feynman          :    -0.00008036   -0.00009450    0.00007199
   IBS                       :     0.00000314    0.00009163   -0.00006529
   total force               :    -0.00000068   -0.00000286    0.00000670
   total magnitude           :     0.00000732
  atom :   56
   Hellmann-Feynman          :     0.00001455   -0.00006151   -0.00006515
   IBS                       :    -0.00007964    0.00005394    0.00007048
   total force               :     0.00001146   -0.00000756    0.00000533
   total magnitude           :     0.00001473
  atom :   57
   Hellmann-Feynman          :    -0.00008036    0.00009450   -0.00007199
   IBS                       :     0.00000314   -0.00009163    0.00006529
   total force               :    -0.00000068    0.00000286   -0.00000670
   total magnitude           :     0.00000732
  atom :   58
   Hellmann-Feynman          :     0.00001455    0.00006151    0.00006515
   IBS                       :    -0.00007964   -0.00005394   -0.00007048
   total force               :     0.00001146    0.00000756   -0.00000533
   total magnitude           :     0.00001473
  atom :   59
   Hellmann-Feynman          :     0.00041070   -0.00018161    0.00018161
   IBS                       :    -0.00043889    0.00018920   -0.00018920
   total force               :     0.00004835    0.00000758   -0.00000758
   total magnitude           :     0.00004953
  atom :   60
   Hellmann-Feynman          :     0.00002777    0.00004096   -0.00004096
   IBS                       :    -0.00010706   -0.00003385    0.00003385
   total force               :    -0.00000275    0.00000712   -0.00000712
   total magnitude           :     0.00001043
  atom :   61
   Hellmann-Feynman          :     0.00092907   -0.00003998    0.00003998
   IBS                       :    -0.00031470    0.00046853   -0.00046853
   total force               :     0.00069091    0.00042855   -0.00042855
   total magnitude           :     0.00091906
  atom :   62
   Hellmann-Feynman          :     0.00007451    0.00004532   -0.00004532
   IBS                       :    -0.00015101   -0.00003858    0.00003858
   total force               :     0.00000004    0.00000674   -0.00000674
   total magnitude           :     0.00000953
  atom :   63
   Hellmann-Feynman          :    -0.00008036    0.00007199   -0.00009450
   IBS                       :     0.00000314   -0.00006529    0.00009163
   total force               :    -0.00000068    0.00000670   -0.00000286
   total magnitude           :     0.00000732
  atom :   64
   Hellmann-Feynman          :     0.00001455   -0.00006515   -0.00006151
   IBS                       :    -0.00007964    0.00007048    0.00005394
   total force               :     0.00001146    0.00000533   -0.00000756
   total magnitude           :     0.00001473

Timings (CPU seconds) :
 initialisation                        :        15.99
 Hamiltonian and overlap matrix set up :      4616.87
 first-variational eigenvalue equation :      5861.34
 charge density calculation            :       137.36
 potential calculation                 :       246.81
 force calculation                     :      5934.37
 total                                 :     16812.73

+----------------------------+
| Elk version 3.0.04 stopped |
+----------------------------+