mpijob CMD    : mpirun -f /tmp/mpiexec.params.k032300.9896
mpijob PARAMS : -d /work/k0323/k032300/scph/BGG/cell+4 r1i0n0 1 omplace -nt 24
        "/home/k0323/k032300/src/ALAMODE_priv/anphon/anphon" "input_scph.txt"

SGI MPT Placement option
--------------------------
omplace -nt 24

Node   MPI
------------
r1i0n0 1

 +------------------------------------------------------------+
 +                      Program ANPHON                        +
 +                           Ver. 0.9.7                       +
 +------------------------------------------------------------+

 Job started at Wed Mar 23 21:16:24 2016

 The number of MPI threads: 1
 The number of OpenMP threads: 24


 Input variables :
 ------------------------------------------------------------
 General:
  PREFIX = BGG_scph_diag2
  MODE = SCPH
  FCSXML = BGG_lasso.xml

  NKD = 3; KD =   Ba  Ga  Ge
  MASS =    137.327    69.723     72.64
  NSYM = 0; TOLERANCE = 1e-08; PRINTSYM = 0

  NONANALYTIC = 0

  TMIN = 0; TMAX = 500; DT = 100
  EMIN = 0; EMAX = 1000; DELTA_E = 10

  ISMEAR = -1; EPSILON = 10


 Kpoint:
  KPMODE (1st entry for &kpoint) = 0


 Analysis:
  MAXITER = 1000
  MIXALPHA = 0.1


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

                        MODE = SCPH                           
                                                             
      Self-consistent phonon calculation to estimate         
      anharmonic phonon frequencies.                         
      Harmonic and quartic force constants will be used.  

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

 Crystal structure
 =================

 Lattice Vectors:

 * Supercell (from BGG_lasso.xml )

    2.152800e+01   0.000000e+00   0.000000e+00 : a1
    0.000000e+00   2.152800e+01   0.000000e+00 : a2
    0.000000e+00   0.000000e+00   2.152800e+01 : a3

    2.918611e-01   0.000000e+00   0.000000e+00 : b1
    0.000000e+00   2.918611e-01   0.000000e+00 : b2
    0.000000e+00   0.000000e+00   2.918611e-01 : b3

 * Primitive cell 

    2.152800e+01   0.000000e+00   0.000000e+00 : a1
    0.000000e+00   2.152800e+01   0.000000e+00 : a2
    0.000000e+00   0.000000e+00   2.152800e+01 : a3

    2.918611e-01   0.000000e+00   0.000000e+00 : b1
    0.000000e+00   2.918611e-01   0.000000e+00 : b2
    0.000000e+00   0.000000e+00   2.918611e-01 : b3


  Volume of the primitive cell : 9.977255e+03 (a.u.)^3

  Number of atoms in the supercell     : 54
  Number of atoms in the primitive cell: 54

  Atomic positions in the primitive cell (fractional):
   1:   0.000000e+00   0.000000e+00   0.000000e+00  Ba
   2:   5.000000e-01   5.000000e-01   5.000000e-01  Ba
   3:   2.500000e-01   5.000000e-01   0.000000e+00  Ba
   4:   7.500000e-01   5.000000e-01   0.000000e+00  Ba
   5:   0.000000e+00   2.500000e-01   5.000000e-01  Ba
   6:   0.000000e+00   7.500000e-01   5.000000e-01  Ba
   7:   5.000000e-01   0.000000e+00   2.500000e-01  Ba
   8:   5.000000e-01   0.000000e+00   7.500000e-01  Ba
   9:   1.856491e-01   1.856491e-01   1.856491e-01  Ga
  10:   8.143509e-01   8.143509e-01   1.856491e-01  Ga
  11:   8.143509e-01   1.856491e-01   8.143509e-01  Ga
  12:   1.856491e-01   8.143509e-01   8.143509e-01  Ga
  13:   6.856491e-01   6.856491e-01   3.143509e-01  Ga
  14:   3.143509e-01   3.143509e-01   3.143509e-01  Ga
  15:   6.856491e-01   3.143509e-01   6.856491e-01  Ga
  16:   3.143509e-01   6.856491e-01   6.856491e-01  Ga
  17:   8.143509e-01   8.143509e-01   8.143509e-01  Ga
  18:   1.856491e-01   1.856491e-01   8.143509e-01  Ga
  19:   1.856491e-01   8.143509e-01   1.856491e-01  Ga
  20:   8.143509e-01   1.856491e-01   1.856491e-01  Ga
  21:   3.143509e-01   3.143509e-01   6.856491e-01  Ga
  22:   6.856491e-01   6.856491e-01   6.856491e-01  Ga
  23:   3.143509e-01   6.856491e-01   3.143509e-01  Ga
  24:   6.856491e-01   3.143509e-01   3.143509e-01  Ga
  25:   2.500000e-01   0.000000e+00   5.000000e-01  Ge
  26:   7.500000e-01   0.000000e+00   5.000000e-01  Ge
  27:   5.000000e-01   2.500000e-01   0.000000e+00  Ge
  28:   5.000000e-01   7.500000e-01   0.000000e+00  Ge
  29:   0.000000e+00   5.000000e-01   2.500000e-01  Ge
  30:   0.000000e+00   5.000000e-01   7.500000e-01  Ge
  31:   0.000000e+00   3.056931e-01   1.176960e-01  Ge
  32:   0.000000e+00   6.943069e-01   1.176960e-01  Ge
  33:   0.000000e+00   3.056931e-01   8.823040e-01  Ge
  34:   0.000000e+00   6.943069e-01   8.823040e-01  Ge
  35:   1.176960e-01   0.000000e+00   3.056931e-01  Ge
  36:   1.176960e-01   0.000000e+00   6.943069e-01  Ge
  37:   8.823040e-01   0.000000e+00   3.056931e-01  Ge
  38:   8.823040e-01   0.000000e+00   6.943069e-01  Ge
  39:   3.056931e-01   1.176960e-01   0.000000e+00  Ge
  40:   6.943069e-01   1.176960e-01   0.000000e+00  Ge
  41:   3.056931e-01   8.823040e-01   0.000000e+00  Ge
  42:   6.943069e-01   8.823040e-01   0.000000e+00  Ge
  43:   8.056931e-01   5.000000e-01   3.823040e-01  Ge
  44:   1.943069e-01   5.000000e-01   3.823040e-01  Ge
  45:   8.056931e-01   5.000000e-01   6.176960e-01  Ge
  46:   1.943069e-01   5.000000e-01   6.176960e-01  Ge
  47:   5.000000e-01   6.176960e-01   1.943069e-01  Ge
  48:   5.000000e-01   6.176960e-01   8.056931e-01  Ge
  49:   5.000000e-01   3.823040e-01   1.943069e-01  Ge
  50:   5.000000e-01   3.823040e-01   8.056931e-01  Ge
  51:   6.176960e-01   8.056931e-01   5.000000e-01  Ge
  52:   6.176960e-01   1.943069e-01   5.000000e-01  Ge
  53:   3.823040e-01   8.056931e-01   5.000000e-01  Ge
  54:   3.823040e-01   1.943069e-01   5.000000e-01  Ge

  Mass of atomic species (u):
  Ba:  137.327000
  Ga:   69.723000
  Ge:   72.640000


 Symmetry
 ========

  NSYM = 0 is given: Trying to find symmetry operations.
  Number of symmetry operations : 48

 k points
 ========

  KPMODE = 0 : Calculation on given k points
  Number of k points : 1

  List of k points : 
    1:       0.000000       0.000000       0.000000

 Force constant
 ==============

  Reading force constants from the XML file ... done !
  Number of non-zero IFCs for 2 order: 28674
  Number of non-zero IFCs for 3 order: 316128
  Number of non-zero IFCs for 4 order: 4877070

  Maximum deviation from the translational invariance: 
   Order 2 : 1.360132e-16
   Order 3 : 5.551115e-17
   Order 4 : 1.877838e-16


 Dynamical matrix
 ================

  NONANALYTIC = 0 : No non-analytic correction. 


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

 Now, move on to phonon calculations.

 Diagonalizing dynamical matrices for all k points ... done!
 Setting up the SCPH calculations ...

  Gamma-centered uniform grid with the following mesh density:
  nk1:    1
  nk2:    1
  nk3:    1

  Number of k points : 1
  Number of irreducible k points : 1

  Fourier interpolation from reciprocal to real space
  will be performed with the following mesh density:
  nk1:    1
  nk2:    1
  nk3:    1

  Number of k points : 1
  Number of irreducible k points : 1

 Diagonalizing dynamical matrices for all k points ... done !
 Preparing for calculating V4  ... done!
 RESTART_SCPH is true.
 Dynamical matrix is read from file ... done.

 Job finished at Wed Mar 23 21:18:54 2016

