



                              --------------------------------------------------
                                 S T R U C T U R A L   I N F O R M A T I O N
                              --------------------------------------------------


   SUBSTANCE                    = blebleble                                                                       

   LATTICE                      = P   
   LATTICE CONSTANTS ARE        =   30.2356180  30.2356180   8.5034010
   NUMBER OF ATOMS IN UNITCELL  =   2
 Found            7  prior iterations
 Minimization Method: PORT
 force converg.:natom,i           1           1   1.26100000000000     
  0.500000000000000      F
 force converg.:natom,i           1           2   1.26100000000000     
  0.500000000000000      F
 force converg.:natom,i           1           3  0.000000000000000E+000
  0.500000000000000      F
 force converg.:natom,i           2           1  0.000000000000000E+000
  0.500000000000000      F
 force converg.:natom,i           2           2   1.69900000000000     
  0.500000000000000      F
 force converg.:natom,i           2           3  0.000000000000000E+000
  0.500000000000000      F
 mean tolf value:  5.000000000000000E-004
 number of parameters           6
 energy  -66.0748219999950     
 :MIN Minimizing for            6  parameters
 :DRMNG Calling drmng           1

 NONDEFAULT VALUES....

 XCTOL..... V(33) =  0.2000000D-03
 in func,nparam           6
               (func)  ifnc:   1  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng           2
 in func,nparam           6
               (func)  ifnc:   2  ipos:   1
 :GRAD Retrived function, getting grad
               (dfunc)  igrdc:   1  ipos:   1
   2.7219543   2.7219543   4.2517005     -0.003506   -0.003506    0.000000
   0.0000000   3.9607559   0.0000000      0.000000   -0.004824    0.000000
 :DRMNG Calling drmng           3

     I     INITIAL X(I)        D(I)

     1     0.272195D+01     0.100D+01
     2     0.272195D+01     0.100D+01
     3     0.425170D+01     0.100D+01
     4     0.000000D+00     0.100D+01
     5     0.396076D+01     0.100D+01
     6     0.000000D+00     0.100D+01

:MIN IT  NF     F       RELDF   PRELDF    RELDX   STPPAR   D*STEP   NPRELDF

   0    1-0.6607D+02
:DD7DOG Newton Step, radius 0.692E-02
 in func,nparam           6
               (func)  ifnc:   3  ipos:   2
 :ENE Retrived energy  -66.0749400000000     
   2.7254607   2.7254607   4.2517005  
   0.0000000   3.9655799   0.0000000  
 :DRMNG Calling drmng           4
:DD7DOG Cauchy Step     0.500 Radius  0.346E-02
 in func,nparam           6
               (func)  ifnc:   4  ipos:   4
 :ENE Retrived energy  -66.0749300000000     
   2.7237075   2.7237075   4.2517005  
   0.0000000   3.9631679   0.0000000  
 :DRMNG Calling drmng           5
:DD7DOG Cauchy Step     0.176 Radius  0.122E-02
 in func,nparam           6
               (func)  ifnc:   5  ipos:   5
 :ENE Retrived energy  -66.0749100000000     
   2.7225725   2.7225725   4.2517005  
   0.0000000   3.9616065   0.0000000  
 :DRMNG Calling drmng           6
:DD7DOG Cauchy Step     0.019 Radius  0.134E-03
 in func,nparam           6
               (func)  ifnc:   6  ipos:   6
 :ENE Retrived energy  -66.0748400000000     
   2.7220221   2.7220221   4.2517005  
   0.0000000   3.9608493   0.0000000  
 :DRMNG Calling drmng           7
:DD7DOG Cauchy Step     0.002 Radius  0.134E-04
 in func,nparam           6
               (func)  ifnc:   7  ipos:   7
 :ENE Retrived energy  -66.0748500000000     
   2.7219610   2.7219610   4.2517005  
   0.0000000   3.9607652   0.0000000  
 :DRMNG Calling drmng           8
:DD7DOG Cauchy Step     0.000 Radius  0.134E-05
 in func,nparam           6
               (func)  ifnc:   8  ipos:   8
 :ENE Retrived energy  -66.0748219999950     
   2.7219549   2.7219549   4.2517005  
   0.0000000   3.9607568   0.0000000  
 :DRMNG Calling drmng           9
:DD7DOG Cauchy Step     0.000 Radius  0.134E-06
 in func,nparam           6
               (func)  ifnc:   9  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607560   0.0000000  
 :DRMNG Calling drmng          10
:DD7DOG Cauchy Step     0.000 Radius  0.669E-07
 in func,nparam           6
               (func)  ifnc:  10  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          11
:DD7DOG Cauchy Step     0.000 Radius  0.335E-07
 in func,nparam           6
               (func)  ifnc:  11  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          12
:DD7DOG Cauchy Step     0.000 Radius  0.167E-07
 in func,nparam           6
               (func)  ifnc:  12  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          13
:DD7DOG Cauchy Step     0.000 Radius  0.837E-08
 in func,nparam           6
               (func)  ifnc:  13  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          14
:DD7DOG Cauchy Step     0.000 Radius  0.418E-08
 in func,nparam           6
               (func)  ifnc:  14  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          15
:DD7DOG Cauchy Step     0.000 Radius  0.209E-08
 in func,nparam           6
               (func)  ifnc:  15  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          16
:DD7DOG Cauchy Step     0.000 Radius  0.105E-08
 in func,nparam           6
               (func)  ifnc:  16  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          17
:DD7DOG Cauchy Step     0.000 Radius  0.523E-09
 in func,nparam           6
               (func)  ifnc:  17  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          18
:DD7DOG Cauchy Step     0.000 Radius  0.262E-09
 in func,nparam           6
               (func)  ifnc:  18  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          19
:DD7DOG Cauchy Step     0.000 Radius  0.131E-09
 in func,nparam           6
               (func)  ifnc:  19  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          20
:DD7DOG Cauchy Step     0.000 Radius  0.654E-10
 in func,nparam           6
               (func)  ifnc:  20  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          21
:DD7DOG Cauchy Step     0.000 Radius  0.327E-10
 in func,nparam           6
               (func)  ifnc:  21  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          22
:DD7DOG Cauchy Step     0.000 Radius  0.163E-10
 in func,nparam           6
               (func)  ifnc:  22  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          23
:DD7DOG Cauchy Step     0.000 Radius  0.817E-11
 in func,nparam           6
               (func)  ifnc:  23  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          24
:DD7DOG Cauchy Step     0.000 Radius  0.409E-11
 in func,nparam           6
               (func)  ifnc:  24  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          25
:DD7DOG Cauchy Step     0.000 Radius  0.204E-11
 in func,nparam           6
               (func)  ifnc:  25  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          26
:DD7DOG Cauchy Step     0.000 Radius  0.102E-11
 in func,nparam           6
               (func)  ifnc:  26  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          27
:DD7DOG Cauchy Step     0.000 Radius  0.511E-12
 in func,nparam           6
               (func)  ifnc:  27  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          28
:DD7DOG Cauchy Step     0.000 Radius  0.255E-12
 in func,nparam           6
               (func)  ifnc:  28  ipos:   1
 :ENE Retrived energy  -66.0749400000000     
   2.7219543   2.7219543   4.2517005  
   0.0000000   3.9607559   0.0000000  
 :DRMNG Calling drmng          29
:MIN  1 27-0.6607D+02  0.0D+00  0.3D-16  0.2D-13  0.3D+11  0.3D-12  0.4D-06

 ***** FALSE CONVERGENCE *****

 FUNCTION    -0.660749D+02   RELDX        0.209D-13
 FUNC. EVALS      27         GRAD. EVALS       1
 PRELDF       0.267D-16      NPRELDF      0.362D-06

:MIN    I      FINAL X(I)        D(I)          G(I)

:Min      1    0.272195D+01     0.100D+01    -0.351D-02
:Min      2    0.272195D+01     0.100D+01    -0.351D-02
:Min      3    0.425170D+01     0.100D+01     0.000D+00
:Min      4    0.000000D+00     0.100D+01     0.000D+00
:Min      5    0.396076D+01     0.100D+01    -0.482D-02
:Min      6    0.000000D+00     0.100D+01     0.000D+00
 :MIN Probably converged to numerical accuracy
 :MIN BFGS minimizer drmng terminating
 :MIN Final function value  -66.0749400000000     
   2.7219543   2.7219543   4.2517005      0.000000    0.006918    0.000000
   0.0000000   3.9607559   0.0000000      0.006918    0.000000************



====================
      S T O P  (FORCES SMALL-PORT)
====================

          best result in case.struct-file and case.finM-file


  #     atom   xyz  mult    coord.    (rel.)    F*mult    F/atom
     1     1     1     4   2.72195   0.09002  -0.00303  -0.00076
     2     1     2     4   2.72195   0.09002  -0.00303  -0.00076
     3     1     3     4   4.25170   0.50000   0.00000   0.00000
     4     2     1     4   0.00000   0.00000   0.00000   0.00000
     5     2     2     4   3.96076   0.13100  -0.00408  -0.00102
     6     2     3     4   0.00000   0.00000   0.00000   0.00000

          minimum energy =       -66.0748220000 Ryd 