 +-----------------------------------------------------------------+
 +                         Program ALM                             +
 +                             Ver.  0.9.8                         +
 +-----------------------------------------------------------------+

 Number of OpenMP threads = 24

 Job started at Sun Jan 28 15:05:03 2018


 Input variables:
 -------------------------------------------------------------------
 General:
  PREFIX = si222
  MODE = fitting
  NAT = 64; NKD = 1
  NSYM = 0; PRINTSYM = 0; TOLERANCE = 1e-06
  KD =   Si
  PERIODIC =   1  1  1
  MAGMOM = 
  HESSIAN = 0

 Interaction:
  NORDER = 1
  NBODY =   2

 Fitting:
  DFILE = disp.dat
  FFILE = force.dat
  NDATA = 1; NSTART = 1; NEND = 1; NSKIP = 0
  NBOOT = 0
  MULTDAT = 1
  ICONST = 1
  ROTAXIS = 
  FC2XML = 
  FC3XML = 

 -------------------------------------------------------------------

 SYSTEM
 ======

  Lattice Vector
    2.040600e+01   0.000000e+00   0.000000e+00 : a1
    0.000000e+00   2.040600e+01   0.000000e+00 : a2
    0.000000e+00   0.000000e+00   2.040600e+01 : a3

  Cell volume = 8.497157e+03 (a.u)^3

  Reciprocal Lattice Vector
    3.079087e-01   0.000000e+00   0.000000e+00 : b1
    0.000000e+00   3.079087e-01   0.000000e+00 : b2
    0.000000e+00   0.000000e+00   3.079087e-01 : b3

  Atomic species:
     1   Si

  Atomic positions in fractional basis and atomic species
     1   0.000000e+00   0.000000e+00   0.000000e+00    1
     2   0.000000e+00   0.000000e+00   5.000000e-01    1
     3   0.000000e+00   2.500000e-01   2.500000e-01    1
     4   0.000000e+00   2.500000e-01   7.500000e-01    1
     5   0.000000e+00   5.000000e-01   0.000000e+00    1
     6   0.000000e+00   5.000000e-01   5.000000e-01    1
     7   0.000000e+00   7.500000e-01   2.500000e-01    1
     8   0.000000e+00   7.500000e-01   7.500000e-01    1
     9   1.250000e-01   1.250000e-01   1.250000e-01    1
    10   1.250000e-01   1.250000e-01   6.250000e-01    1
    11   1.250000e-01   3.750000e-01   3.750000e-01    1
    12   1.250000e-01   3.750000e-01   8.750000e-01    1
    13   1.250000e-01   6.250000e-01   1.250000e-01    1
    14   1.250000e-01   6.250000e-01   6.250000e-01    1
    15   1.250000e-01   8.750000e-01   3.750000e-01    1
    16   1.250000e-01   8.750000e-01   8.750000e-01    1
    17   2.500000e-01   0.000000e+00   2.500000e-01    1
    18   2.500000e-01   0.000000e+00   7.500000e-01    1
    19   2.500000e-01   2.500000e-01   0.000000e+00    1
    20   2.500000e-01   2.500000e-01   5.000000e-01    1
    21   2.500000e-01   5.000000e-01   2.500000e-01    1
    22   2.500000e-01   5.000000e-01   7.500000e-01    1
    23   2.500000e-01   7.500000e-01   0.000000e+00    1
    24   2.500000e-01   7.500000e-01   5.000000e-01    1
    25   3.750000e-01   1.250000e-01   3.750000e-01    1
    26   3.750000e-01   1.250000e-01   8.750000e-01    1
    27   3.750000e-01   3.750000e-01   1.250000e-01    1
    28   3.750000e-01   3.750000e-01   6.250000e-01    1
    29   3.750000e-01   6.250000e-01   3.750000e-01    1
    30   3.750000e-01   6.250000e-01   8.750000e-01    1
    31   3.750000e-01   8.750000e-01   1.250000e-01    1
    32   3.750000e-01   8.750000e-01   6.250000e-01    1
    33   5.000000e-01   0.000000e+00   0.000000e+00    1
    34   5.000000e-01   0.000000e+00   5.000000e-01    1
    35   5.000000e-01   2.500000e-01   2.500000e-01    1
    36   5.000000e-01   2.500000e-01   7.500000e-01    1
    37   5.000000e-01   5.000000e-01   0.000000e+00    1
    38   5.000000e-01   5.000000e-01   5.000000e-01    1
    39   5.000000e-01   7.500000e-01   2.500000e-01    1
    40   5.000000e-01   7.500000e-01   7.500000e-01    1
    41   6.250000e-01   1.250000e-01   1.250000e-01    1
    42   6.250000e-01   1.250000e-01   6.250000e-01    1
    43   6.250000e-01   3.750000e-01   3.750000e-01    1
    44   6.250000e-01   3.750000e-01   8.750000e-01    1
    45   6.250000e-01   6.250000e-01   1.250000e-01    1
    46   6.250000e-01   6.250000e-01   6.250000e-01    1
    47   6.250000e-01   8.750000e-01   3.750000e-01    1
    48   6.250000e-01   8.750000e-01   8.750000e-01    1
    49   7.500000e-01   0.000000e+00   2.500000e-01    1
    50   7.500000e-01   0.000000e+00   7.500000e-01    1
    51   7.500000e-01   2.500000e-01   0.000000e+00    1
    52   7.500000e-01   2.500000e-01   5.000000e-01    1
    53   7.500000e-01   5.000000e-01   2.500000e-01    1
    54   7.500000e-01   5.000000e-01   7.500000e-01    1
    55   7.500000e-01   7.500000e-01   0.000000e+00    1
    56   7.500000e-01   7.500000e-01   5.000000e-01    1
    57   8.750000e-01   1.250000e-01   3.750000e-01    1
    58   8.750000e-01   1.250000e-01   8.750000e-01    1
    59   8.750000e-01   3.750000e-01   1.250000e-01    1
    60   8.750000e-01   3.750000e-01   6.250000e-01    1
    61   8.750000e-01   6.250000e-01   3.750000e-01    1
    62   8.750000e-01   6.250000e-01   8.750000e-01    1
    63   8.750000e-01   8.750000e-01   1.250000e-01    1
    64   8.750000e-01   8.750000e-01   6.250000e-01    1


  Time Elapsed: 0.002763 sec.

 -------------------------------------------------------------------

 SYMMETRY
 ========

  NSYM = 0 : Trying to find symmetry operations.
             Please be patient. 
             This can take a while for a large supercell.

  Number of symmetry operations = 1536
  All symmetry operations will be used to
  reduce the number of force constants.

  Given system is not primitive cell.
  There are    32 translation operations.
  Primitive cell contains 2 atoms

  **Cell-Atom Correspondens Below**
  CELL |  ATOM
     1 |     1    9
     2 |     2   10
     3 |     3   11
     4 |     4   12
     5 |     5   13
     6 |     6   14
     7 |     7   15
     8 |     8   16
     9 |    17   25
    10 |    18   26
    11 |    19   27
    12 |    20   28
    13 |    21   29
    14 |    22   30
    15 |    23   31
    16 |    24   32
    17 |    33   41
    18 |    34   42
    19 |    35   43
    20 |    36   44
    21 |    37   45
    22 |    38   46
    23 |    39   47
    24 |    40   48
    25 |    49   57
    26 |    50   58
    27 |    51   59
    28 |    52   60
    29 |    53   61
    30 |    54   62
    31 |    55   63
    32 |    56   64

  Time Elapsed: 0.241446 sec.

 -------------------------------------------------------------------

 INTERACTION
 ===========

  +++ Cutoff Radii Matrix in Bohr Unit (NKD x NKD matrix) +++
   HARMONIC
     None


  List of neighboring atoms below.
  Format [N th-nearest shell, distance in Bohr (Number of atoms on the shell)]

    1 ( Si):   1   4.41803 (  4) -   9( Si)  16( Si)  58( Si)  63( Si)
               2   7.21461 ( 12) -   3( Si)   4( Si)   7( Si)   8( Si)
                                    17( Si)  18( Si)  19( Si)  23( Si)
                                    49( Si)  50( Si)  51( Si)  55( Si)
               3   8.45988 ( 12) -  10( Si)  12( Si)  13( Si)  15( Si)
                                    26( Si)  31( Si)  41( Si)  48( Si)
                                    57( Si)  59( Si)  62( Si)  64( Si)
               4    10.203 (  3) -   2( Si)   5( Si)  33( Si)
               5   11.1185 ( 12) -  11( Si)  14( Si)  25( Si)  27( Si)
                                    30( Si)  32( Si)  42( Si)  44( Si)
                                    45( Si)  47( Si)  60( Si)  61( Si)
               6   12.4961 ( 12) -  20( Si)  21( Si)  22( Si)  24( Si)
                                    35( Si)  36( Si)  39( Si)  40( Si)
                                    52( Si)  53( Si)  54( Si)  56( Si)
               7   13.2541 (  4) -  28( Si)  29( Si)  43( Si)  46( Si)
               8   14.4292 (  3) -   6( Si)  34( Si)  37( Si)
               9   17.6721 (  1) -  38( Si)

    9 ( Si):   1   4.41803 (  4) -   1( Si)   3( Si)  17( Si)  19( Si)
               2   7.21461 ( 12) -  11( Si)  12( Si)  15( Si)  16( Si)
                                    25( Si)  26( Si)  27( Si)  31( Si)
                                    57( Si)  58( Si)  59( Si)  63( Si)
               3   8.45988 ( 12) -   2( Si)   4( Si)   5( Si)   7( Si)
                                    18( Si)  20( Si)  21( Si)  23( Si)
                                    33( Si)  35( Si)  49( Si)  51( Si)
               4    10.203 (  3) -  10( Si)  13( Si)  41( Si)
               5   11.1185 ( 12) -   6( Si)   8( Si)  22( Si)  24( Si)
                                    34( Si)  36( Si)  37( Si)  39( Si)
                                    50( Si)  52( Si)  53( Si)  55( Si)
               6   12.4961 ( 12) -  28( Si)  29( Si)  30( Si)  32( Si)
                                    43( Si)  44( Si)  47( Si)  48( Si)
                                    60( Si)  61( Si)  62( Si)  64( Si)
               7   13.2541 (  4) -  38( Si)  40( Si)  54( Si)  56( Si)
               8   14.4292 (  3) -  14( Si)  42( Si)  45( Si)
               9   17.6721 (  1) -  46( Si)


  List of interacting atom pairs considered for each order:

   ***HARMONIC***
    Atom     1( Si) interacts with atoms ... 
       1( Si)    2( Si)    3( Si)    4( Si)    5( Si)    6( Si)
       7( Si)    8( Si)    9( Si)   10( Si)   11( Si)   12( Si)
      13( Si)   14( Si)   15( Si)   16( Si)   17( Si)   18( Si)
      19( Si)   20( Si)   21( Si)   22( Si)   23( Si)   24( Si)
      25( Si)   26( Si)   27( Si)   28( Si)   29( Si)   30( Si)
      31( Si)   32( Si)   33( Si)   34( Si)   35( Si)   36( Si)
      37( Si)   38( Si)   39( Si)   40( Si)   41( Si)   42( Si)
      43( Si)   44( Si)   45( Si)   46( Si)   47( Si)   48( Si)
      49( Si)   50( Si)   51( Si)   52( Si)   53( Si)   54( Si)
      55( Si)   56( Si)   57( Si)   58( Si)   59( Si)   60( Si)
      61( Si)   62( Si)   63( Si)   64( Si)

    Number of total interaction pairs = 64

    Atom     9( Si) interacts with atoms ... 
       1( Si)    2( Si)    3( Si)    4( Si)    5( Si)    6( Si)
       7( Si)    8( Si)    9( Si)   10( Si)   11( Si)   12( Si)
      13( Si)   14( Si)   15( Si)   16( Si)   17( Si)   18( Si)
      19( Si)   20( Si)   21( Si)   22( Si)   23( Si)   24( Si)
      25( Si)   26( Si)   27( Si)   28( Si)   29( Si)   30( Si)
      31( Si)   32( Si)   33( Si)   34( Si)   35( Si)   36( Si)
      37( Si)   38( Si)   39( Si)   40( Si)   41( Si)   42( Si)
      43( Si)   44( Si)   45( Si)   46( Si)   47( Si)   48( Si)
      49( Si)   50( Si)   51( Si)   52( Si)   53( Si)   54( Si)
      55( Si)   56( Si)   57( Si)   58( Si)   59( Si)   60( Si)
      61( Si)   62( Si)   63( Si)   64( Si)

    Number of total interaction pairs = 64


  Time Elapsed: 0.262379 sec.

 -------------------------------------------------------------------

 FORCE CONSTANT
 ==============

  Finding symmetrically-independent force constants ...
   HARMONIC ... done. 
  Finished!

  Number of  HARMONIC FCs : 26

  Time Elapsed: 0.266459 sec.

 -------------------------------------------------------------------

 CONSTRAINT
 ==========

  ICONST = 1: Constraints for translational invariance
              will be considered.

  Generating constraints for translational invariance ...
   HARMONIC ... done.
  Finished !

  Number of constraints [T-inv, R-inv (self), R-inv (cross)]:
   HARMONIC    1    0    0

  Constraints of T-inv and R-inv (self) are merged.
  If there are redundant constraints, they are removed in this process.

  Number of inequivalent constraints (self, cross) : 
   HARMONIC    1    0

  Total number of constraints = 1

  Time Elapsed: 0.268462 sec.

 -------------------------------------------------------------------

 FITTING
 =======

  Reference files
   Displacement: disp.dat
   Force       : force.dat

  NSTART = 1; NEND = 1
  1 entries will be used for fitting.

  MULTDAT = 1: Generate symmetrically equivalent displacement-force 
               data sets by using pure translational operations only.

  Total Number of Parameters : 26

  Calculation of matrix elements for direct fitting started ... done!

  Entering fitting routine: QRD with constraints
  QR-Decomposition has started ... finished. 

  Residual sum of squares for the solution: 0.000120649
  Fitting error (%) : 0.958618

  Time Elapsed: 0.421723 sec.

 -------------------------------------------------------------------

 The following files are created:

 Force constants in a human-readable format : si222.fcs
 Input data for the phonon code ANPHON      : si222.xml


 Job finished at Sun Jan 28 15:05:03 2018

