[Pw_forum] problem with conjugate gradient using CPV

Ravi Kiran ravikirans.87 at gmail.com
Sun Jul 27 18:05:34 CEST 2014


Dear Quantum espresso users,

I am recently running the CPV code for Nickel in quantum espresso.I am
using the supercell of Nickel which i was able to run for scf
calculations.The problem with CP is it is giving me the error " cg_sub:
missed minimum, case 1, iteration         116"
The code I am using is

&control
   calculation='cp'
   tstress=.True.,
       restart_mode='from_scratch',
   prefix='nio',
  pseudo_dir = '/home/ras256us/calc/pspot',
   outdir = '/home/ras256us/calc/pspot/temp',
  ndr=93, ndw=94,
/

&system
   ibrav=0,
   celldm(1)= 6.65,
   nat= 8,
   ntyp=1,
   nspin = 2,
   starting_magnetization(1)=0.5,
   tot_magnetization=0.01,
   ecutwfc=30.0,
   ecutrho=120.0,
   input_dft='pbe'
   occupations ='ensemble',
   smearing ='cs',
   degauss = 0.01,
    /
&electrons
   mixing_beta = 0.3,
   conv_thr = 1.0d-8,
   orthogonalization = 'Gram-Schmidt',
   electron_dynamics='cg'
             startingwfc = 'random',
             ampre = 0.02,
             tcg = .true.,
             passop= 0.3,
             maxiter = 250,
             emass_cutoff = 3.00,
             conv_thr=1.d-6
             n_inner = 2,
             lambda_cold = 0.03,
             niter_cold_restart = 2,
/
&IONS
            ion_dynamics = 'none',
            tranp(1) = .TRUE.,
             amprp(1) = 0.01
            /

&CELL
/
ATOMIC_SPECIES
Ni   1.0   Ni.pz-hgh.UPF
ATOMIC_POSITIONS {crystal}
Ni  0.d0  0.d0  0.d0
Ni  0.5d0 0.5d0 0.d0
Ni  0.5d0 0.d0  0.5d0
Ni  0.d0  0.5d0 0.5d0
Ni  0.5d0 0.d0  0.d0
Ni  0.d0  0.5d0 0.d0
Ni  0.d0  0.d0  0.5d0
Ni  0.5d0 0.5d0 0.5d0
K_POINTS {automatic}
2 2 2 0 0 0
CELL_PARAMETERS
1.0 1.0 0.0
1.0 0.0 1.0
0.0 1.0 1.0

The output is

     Program CP v.5.1 starts on 26Jul2014 at  9:49: 0

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    16 processors
     R & G space division:  proc/nbgrp/npool/nimage =      16
     Waiting for input...
     Reading input from standard input
     Message from routine  system_checkin     :
      degauss is not used in CP
     Message from routine  system_checkin     :
      starting_magnetization is not used in CP
Warning: card K_POINTS {AUTOMATIC} ignored
Warning: card 2 2 2 0 0 0 ignored
     Message from routine read_cards :
     DEPRECATED: no units specified in CELL_PARAMETERS card

   Job Title: MD Simulation

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want



   Atomic Pseudopotentials Parameters
   ----------------------------------

   Reading pseudopotential for specie #  1 from file :
   /home/ras256us/calc/pspot/Ni.pz-hgh.UPF
   file type is UPF v.2


   Main Simulation Parameters (from input)
   ---------------------------------------
   Restart Mode       =      -1   from_scratch
   Number of MD Steps =      50
   Print out every           10 MD Steps
   Reads from unit    =      93
   Writes to unit     =      94
   MD Simulation time step            =       1.00
   Electronic fictitious mass (emass) =     400.00
   emass cut-off                      =       3.00

   Simulation Cell Parameters (from input)
   external pressure       =            0.00 [KBar]
   wmass (calculated)      =         1108.18 [AU]
   initial cell from CELL_PARAMETERS card
       1.00000000    1.00000000    0.00000000
       1.00000000    0.00000000    1.00000000
       0.00000000    1.00000000    1.00000000
   ibrav =    0
   alat  =     6.65000000
   a1    =     6.65000000    6.65000000    0.00000000
   a2    =     6.65000000    0.00000000    6.65000000
   a3    =     0.00000000    6.65000000    6.65000000

   b1    =     0.07518797    0.07518797   -0.07518797
   b2    =     0.07518797   -0.07518797    0.07518797
   b3    =    -0.07518797    0.07518797    0.07518797
   omega =     588.15925000

    ========================================
    |  CONJUGATE GRADIENT                  |
    ========================================
    | iterations   =           250         |
    | conv_thr     = 0.00000100000 a.u.    |
    | passop       =       0.30000 a.u.    |
    | niter_cg_restart =  20      |
    ========================================
      ensemble-DFT calculation     =    T
      grand-canonical calculation  =    F

    =====================================
    |      ensemble-DFT parameters      |
    =====================================
    | ninner       =         2          |
    | etemp        =   0.01000 a.u.     |
    | ismear       =         5          |
    | fermi energy =   0.00000 a.u.     |
    =====================================
 Full inner-cycle every:            2  Iterations
 With step :  3.000000000000000E-002

   Energy Cut-offs
   ---------------
   Ecutwfc =   30.0 Ry,      Ecutrho =  120.0 Ry,      Ecuts =  120.0 Ry
   Gcutwfc =    5.8     ,    Gcutrho =   11.6          Gcuts =   11.6
   NOTA BENE: refg, mmx =   0.050000  4800
   Orthog. with Gram-Schmidt
   Electron dynamics with conjugate gradient
   Electron dynamics : the temperature is not controlled
   initial random displacement of el. coordinates with  amplitude=  0.020000

   Electronic states
   -----------------
   Local Spin Density calculation
   Number of Electron =    79
   Spins up   =    40, occupations:
   1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
   1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
   1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
   1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
   Spins down =    39, occupations:
   0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
   0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
   0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
   0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97

   WARNING: system charge =     1.000000


   Exchange and correlations functionals
   -------------------------------------
     Exchange-correlation      = PBE ( 1  4  3  4 0)


   Ions Simulation Parameters
   --------------------------
   Ions are allowed to move
   Ions dynamics with newton equations
   the temperature is computed for    24 degrees of freedom
   ion dynamics with fricp =  0.0000 and greasp =  1.0000
   Ionic position (from input)
   sorted by specie, and converted to real a.u. coordinates
   Species   1 atoms =    8 mass =      1822.89 (a.u.),         1.00 (amu)
rcmax =   0.50 (a.u.)
        0.000000     0.000000     0.000000
        6.650000     3.325000     3.325000
        3.325000     6.650000     3.325000
        3.325000     3.325000     6.650000
        3.325000     3.325000     0.000000
        3.325000     0.000000     3.325000
        0.000000     3.325000     3.325000
        6.650000     6.650000     6.650000
   Ionic position read from input file

   All atoms are allowed to move
   Ionic temperature control via nose thermostat


   ion dynamics with nose` temperature control:
   temperature required      =  300.00000 (kelvin)
   NH chain length           =   1
   active degrees of freedom =  24
   time steps per nose osc.  =   689


   nose` frequency(es)       =      60.000


   the requested type of NH chains is     0
   total number of thermostats used     1 0 0
   ionic degrees of freedom for each chain   24


   nose` mass(es) for chain    1 =     548.394


   atom i (in sorted order) is assigned to this thermostat :
   1   1   1   1   1   1   1   1


   Cell Dynamics Parameters (from STDIN)
   -------------------------------------
   internal stress tensor calculated
   Starting cell generated from CELLDM
   Volume dynamics with newton equations
   Volume dynamics: the temperature is not controlled
   Constant PRESSURE Molecular dynamics:
   External pressure (GPa) =        0.00
   Volume mass             =     1108.18

   Verbosity: iverbosity =  0



   Simulation dimensions initialization
   ------------------------------------

   unit vectors of full simulation cell
   in real space:                         in reciprocal space (units
2pi/alat):
   1     6.6500    6.6500    0.0000              0.5000    0.5000   -0.5000
   2     6.6500    0.0000    6.6500              0.5000   -0.5000    0.5000
   3     0.0000    6.6500    6.6500             -0.5000    0.5000    0.5000

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          46      46      9                  818      818      99
     Max          50      50     12                  820      820     106
     Sum         745     745    187                13107    13107    1639
     Tot         373     373     94


   Real Mesh
   ---------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    36    36    36      36    36     3       1     1    16
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     36    36    36
   Local number of cell to store the grid ( nrxx ) =       3888
   Number of x-y planes for each processors:
   nr3l =     3    3    3    3    2    2    2    2    2    2
   nr3l =     2    2    2    2    2    2

   Smooth Real Mesh
   ----------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    36    36    36      36    36     3       1     1    16
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     36    36    36
   Local number of cell to store the grid ( nrxx ) =       3888
   Number of x-y planes for each processors:
   nr3sl =     3    3    3    3    2    2    2    2    2    2
   nr3sl =     2    2    2    2    2    2

   Reciprocal Space Mesh
   ---------------------
   Large Mesh
     Global(ngm_g)    MinLocal       MaxLocal      Average
           6554            409            410         409.62
   Smooth Mesh
     Global(ngms_g)   MinLocal       MaxLocal      Average
           6554            409            410         409.62
   Wave function Mesh
     Global(ngw_g)    MinLocal       MaxLocal      Average
            820             50             53          51.25


   System geometry initialization
   ------------------------------

   Matrix Multiplication Performances
   ortho mmul, time for parallel driver      =   0.00002 with    1 procs

   Constraints matrixes will be distributed block like on
   ortho sub-group =    1*   1 procs



   Pseudopotentials initialization
   -------------------------------


   Common initialization

   Specie:     1
   1  indv=  1   ang. mom=  0
   2  indv=  2   ang. mom=  0
   3  indv=  3   ang. mom=  0
   4  indv=  4   ang. mom=  1
   5  indv=  4   ang. mom=  1
   6  indv=  4   ang. mom=  1
   7  indv=  5   ang. mom=  1
   8  indv=  5   ang. mom=  1
   9  indv=  5   ang. mom=  1
  10  indv=  6   ang. mom=  2
  11  indv=  6   ang. mom=  2
  12  indv=  6   ang. mom=  2
  13  indv=  6   ang. mom=  2
  14  indv=  6   ang. mom=  2

                        dion
   0.9049  -0.2991   0.1866   0.0000   0.0000   0.0000
  -0.2991   0.7722  -0.4817   0.0000   0.0000   0.0000
   0.1866  -0.4817   0.7646   0.0000   0.0000   0.0000
   0.0000   0.0000   0.0000   0.4356  -0.0408   0.0000
   0.0000   0.0000   0.0000  -0.0408   0.0966   0.0000
   0.0000   0.0000   0.0000   0.0000   0.0000  -2.9021

   Short Legend and Physical Units in the Output
   ---------------------------------------------
   NFI    [int]          - step index
   EKINC  [HARTREE A.U.] - kinetic energy of the fictitious electronic
dynamics
   TEMPH  [K]            - Temperature of the fictitious cell dynamics
   TEMP   [K]            - Ionic temperature
   ETOT   [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
   ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
   ECONS  [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
   ECONT  [HARTREE A.U.] - Constant of motion for the CP lagrangian



   Wave Initialization: random initial wave-functions
   Occupation number from init
   spin =   1 nbnd =    40
    1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
    1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
    1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
    1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
   spin =   2 nbnd =    40
    0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
    0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
    0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
    0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97

   formf: eself=   638.30765
   formf:     vps(g=0)=   0.0187247     rhops(g=0)=  -0.0163054
   formf: sum_g vps(g)=   4.1687037 sum_g rhops(g)=  -7.1791382
   Delta V(G=0):   0.106828Ry,    2.906937eV

   formf: eself=   638.30765
   formf:     vps(g=0)=   0.0187247     rhops(g=0)=  -0.0163054
   formf: sum_g vps(g)=   4.1687037 sum_g rhops(g)=  -7.1791382
   Delta V(G=0):   0.106828Ry,    2.906937eV
 PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
 cg_sub: missed minimum, case 1, iteration          42
 cg_sub: missed minimum, case 3, iteration          55
 cg_sub: missed minimum, case 3, iteration         139
 cg_sub: missed minimum, case 1, iteration         226

  nfi    ekinc  temph  tempp           etot         enthal          econs
       econt    vnhh   xnhh0    vnhp   xnhp0

       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step     1       0   -225.431979   -225.428183   -225.428183   250
 cg_sub: missed minimum, case 1, iteration          34
 cg_sub: missed minimum, case 3, iteration          47
 cg_sub: missed minimum, case 1, iteration          78
 cg_sub: missed minimum, case 1, iteration          83
 cg_sub: missed minimum, case 1, iteration          84
 cg_sub: missed minimum, case 1, iteration          85
 cg_sub: missed minimum, case 1, iteration          89
 cg_sub: missed minimum, case 1, iteration          91
 cg_sub: missed minimum, case 2, iteration          93
 cg_sub: missed minimum, case 1, iteration          95
 cg_sub: missed minimum, case 2, iteration          97
 cg_sub: missed minimum, case 1, iteration          99
 cg_sub: missed minimum, case 1, iteration         103
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 2, iteration         117
 cg_sub: missed minimum, case 3, iteration         127
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 3, iteration         199
Step     2       0   -225.473205   -225.469485   -225.469485   250
 cg_sub: missed minimum, case 3, iteration          11
 cg_sub: missed minimum, case 1, iteration          90
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 3, iteration         167
 cg_sub: missed minimum, case 3, iteration         239
Step     3       0   -225.837698   -225.836593   -225.836593   250
 cg_sub: missed minimum, case 3, iteration          53
 cg_sub: missed minimum, case 3, iteration         191
Step     4       0   -225.784387   -225.781008   -225.781008   250
 cg_sub: missed minimum, case 3, iteration           3
 cg_sub: missed minimum, case 1, iteration          70
 cg_sub: missed minimum, case 3, iteration          77
 cg_sub: missed minimum, case 3, iteration         131
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 2, iteration         177
 cg_sub: missed minimum, case 2, iteration         179
 cg_sub: missed minimum, case 1, iteration         181
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 1, iteration         185
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 2, iteration         189
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 3, iteration         195
 cg_sub: missed minimum, case 1, iteration         240
 cg_sub: missed minimum, case 1, iteration         248
Step     5       0   -226.027351   -226.024440   -226.024440   250
 cg_sub: missed minimum, case 3, iteration           3
 cg_sub: missed minimum, case 1, iteration          38
 cg_sub: missed minimum, case 1, iteration          44
 cg_sub: missed minimum, case 1, iteration          50
 cg_sub: missed minimum, case 1, iteration          56
 cg_sub: missed minimum, case 1, iteration         100
 cg_sub: missed minimum, case 3, iteration         107
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 3, iteration         153
 cg_sub: missed minimum, case 1, iteration         186
Step     6       0   -226.358449   -226.356649   -226.356649   250
 cg_sub: missed minimum, case 1, iteration           2
 cg_sub: missed minimum, case 1, iteration          26
 cg_sub: missed minimum, case 1, iteration          45
 cg_sub: missed minimum, case 1, iteration          47
 cg_sub: missed minimum, case 1, iteration          49
 cg_sub: missed minimum, case 1, iteration          80
 cg_sub: missed minimum, case 1, iteration          86
 cg_sub: missed minimum, case 1, iteration          91
 cg_sub: missed minimum, case 1, iteration          93
 cg_sub: missed minimum, case 1, iteration         120
 cg_sub: missed minimum, case 3, iteration         133
 cg_sub: missed minimum, case 3, iteration         173
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         246
Step     7       0   -226.863404   -226.862959   -226.862959   250
 cg_sub: missed minimum, case 3, iteration          10
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 3, iteration         173
 cg_sub: missed minimum, case 3, iteration         235
 cg_sub: missed minimum, case 1, iteration         245
Step     8       0   -228.017386   -228.018966   -228.018966   250
Step     9       0   -227.923587   -227.925368   -227.925368   250
NOTE: eigenvalues are not computed without ortho
Occupations  :
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000099
1.000297 0.411547
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000065
1.005168 0.582824

       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step    10       0   -228.699764   -228.702284   -228.702284   250
 cg_sub: missed minimum, case 1, iteration         222
Step    11       0   -229.338033   -229.340696   -229.340696   250
Step    12       0   -229.988377   -229.990986   -229.990986   250
Step    13       0   -230.663079   -230.665310   -230.665310   250
 cg_sub: missed minimum, case 1, iteration         177
 cg_sub: missed minimum, case 1, iteration         237
Step    14       0   -231.403147   -231.404599   -231.404598   250
 cg_sub: missed minimum, case 1, iteration          48
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 1, iteration         236
Step    15       0   -232.257622   -232.258164   -232.258163   250
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         128
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 2, iteration         131
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         135
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         137
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         139
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         141
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         143
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 1, iteration         149
 cg_sub: missed minimum, case 1, iteration         150
 cg_sub: missed minimum, case 1, iteration         151
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         153
 cg_sub: missed minimum, case 1, iteration         154
 cg_sub: missed minimum, case 1, iteration         155
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         159
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         161
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         165
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         167
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 1, iteration         169
 cg_sub: missed minimum, case 1, iteration         170
 cg_sub: missed minimum, case 1, iteration         171
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         177
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         179
 cg_sub: missed minimum, case 1, iteration         180
 cg_sub: missed minimum, case 1, iteration         181
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         185
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         196
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         208
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         214
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         218
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         220
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         223
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         225
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         227
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         229
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 1, iteration         232
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 1, iteration         234
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         236
 cg_sub: missed minimum, case 1, iteration         237
 cg_sub: missed minimum, case 1, iteration         238
 cg_sub: missed minimum, case 1, iteration         239
 cg_sub: missed minimum, case 1, iteration         240
 cg_sub: missed minimum, case 1, iteration         241
 cg_sub: missed minimum, case 1, iteration         242
 cg_sub: missed minimum, case 1, iteration         243
 cg_sub: missed minimum, case 1, iteration         244
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 1, iteration         246
 cg_sub: missed minimum, case 1, iteration         247
 cg_sub: missed minimum, case 1, iteration         248
 cg_sub: missed minimum, case 1, iteration         249
Step    16       0   -233.235236   -233.234731   -233.234731   250
 cg_sub: missed minimum, case 3, iteration          54
 cg_sub: missed minimum, case 1, iteration          70
 cg_sub: missed minimum, case 1, iteration          79
 cg_sub: missed minimum, case 2, iteration          84
 cg_sub: missed minimum, case 1, iteration          85
 cg_sub: missed minimum, case 1, iteration          86
 cg_sub: missed minimum, case 1, iteration          87
 cg_sub: missed minimum, case 1, iteration          88
 cg_sub: missed minimum, case 1, iteration          89
 cg_sub: missed minimum, case 1, iteration          90
 cg_sub: missed minimum, case 1, iteration          91
 cg_sub: missed minimum, case 1, iteration          92
 cg_sub: missed minimum, case 1, iteration          93
 cg_sub: missed minimum, case 1, iteration          94
 cg_sub: missed minimum, case 1, iteration          95
 cg_sub: missed minimum, case 1, iteration          96
 cg_sub: missed minimum, case 1, iteration          97
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 1, iteration          99
 cg_sub: missed minimum, case 1, iteration         100
 cg_sub: missed minimum, case 1, iteration         101
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         103
 cg_sub: missed minimum, case 1, iteration         104
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         106
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         108
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         112
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         114
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 1, iteration         116
 cg_sub: missed minimum, case 1, iteration         117
 cg_sub: missed minimum, case 1, iteration         118
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         120
 cg_sub: missed minimum, case 1, iteration         121
 cg_sub: missed minimum, case 1, iteration         122
 cg_sub: missed minimum, case 1, iteration         123
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         125
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         128
 cg_sub: missed minimum, case 1, iteration         129
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 1, iteration         131
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         135
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         137
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         139
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         141
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         143
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 1, iteration         149
 cg_sub: missed minimum, case 1, iteration         150
 cg_sub: missed minimum, case 1, iteration         151
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         153
 cg_sub: missed minimum, case 1, iteration         154
 cg_sub: missed minimum, case 1, iteration         155
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         159
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         161
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         165
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         167
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 1, iteration         169
 cg_sub: missed minimum, case 1, iteration         170
 cg_sub: missed minimum, case 1, iteration         171
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         177
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         179
 cg_sub: missed minimum, case 1, iteration         180
 cg_sub: missed minimum, case 1, iteration         181
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         185
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         196
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         208
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         214
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         218
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         220
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         223
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         225
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         227
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         229
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 1, iteration         232
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 1, iteration         234
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         236
 cg_sub: missed minimum, case 1, iteration         237
 cg_sub: missed minimum, case 1, iteration         238
 cg_sub: missed minimum, case 1, iteration         239
 cg_sub: missed minimum, case 1, iteration         240
 cg_sub: missed minimum, case 1, iteration         241
 cg_sub: missed minimum, case 1, iteration         242
 cg_sub: missed minimum, case 1, iteration         243
 cg_sub: missed minimum, case 1, iteration         244
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 1, iteration         246
 cg_sub: missed minimum, case 1, iteration         247
 cg_sub: missed minimum, case 1, iteration         248
 cg_sub: missed minimum, case 1, iteration         249
Step    17       0   -234.398096   -234.396553   -234.396553   250
 cg_sub: missed minimum, case 1, iteration          22
 cg_sub: missed minimum, case 1, iteration          23
 cg_sub: missed minimum, case 1, iteration          24
 cg_sub: missed minimum, case 1, iteration          25
 cg_sub: missed minimum, case 1, iteration          26
 cg_sub: missed minimum, case 1, iteration          27
 cg_sub: missed minimum, case 1, iteration          28
 cg_sub: missed minimum, case 1, iteration          29
 cg_sub: missed minimum, case 1, iteration          30
 cg_sub: missed minimum, case 1, iteration          31
 cg_sub: missed minimum, case 1, iteration          32
 cg_sub: missed minimum, case 1, iteration          33
 cg_sub: missed minimum, case 1, iteration          34
 cg_sub: missed minimum, case 1, iteration          35
 cg_sub: missed minimum, case 1, iteration          36
 cg_sub: missed minimum, case 1, iteration          37
 cg_sub: missed minimum, case 1, iteration          38
 cg_sub: missed minimum, case 1, iteration          39
 cg_sub: missed minimum, case 1, iteration          40
 cg_sub: missed minimum, case 1, iteration          41
 cg_sub: missed minimum, case 1, iteration          42
 cg_sub: missed minimum, case 1, iteration          43
 cg_sub: missed minimum, case 1, iteration          44
 cg_sub: missed minimum, case 1, iteration          45
 cg_sub: missed minimum, case 1, iteration          46
 cg_sub: missed minimum, case 1, iteration          47
 cg_sub: missed minimum, case 1, iteration          48
 cg_sub: missed minimum, case 1, iteration          49
 cg_sub: missed minimum, case 1, iteration          50
 cg_sub: missed minimum, case 1, iteration          51
 cg_sub: missed minimum, case 1, iteration          52
 cg_sub: missed minimum, case 1, iteration          53
 cg_sub: missed minimum, case 1, iteration          54
 cg_sub: missed minimum, case 1, iteration          55
 cg_sub: missed minimum, case 1, iteration          56
 cg_sub: missed minimum, case 1, iteration          57
 cg_sub: missed minimum, case 1, iteration          58
 cg_sub: missed minimum, case 1, iteration          59
 cg_sub: missed minimum, case 1, iteration          60
 cg_sub: missed minimum, case 1, iteration          61
 cg_sub: missed minimum, case 1, iteration          62
 cg_sub: missed minimum, case 1, iteration          63
 cg_sub: missed minimum, case 1, iteration          64
 cg_sub: missed minimum, case 1, iteration          65
 cg_sub: missed minimum, case 1, iteration          66
 cg_sub: missed minimum, case 1, iteration          67
 cg_sub: missed minimum, case 1, iteration          68
 cg_sub: missed minimum, case 1, iteration          69
 cg_sub: missed minimum, case 1, iteration          70
 cg_sub: missed minimum, case 1, iteration          71
 cg_sub: missed minimum, case 1, iteration          72
 cg_sub: missed minimum, case 1, iteration          73
 cg_sub: missed minimum, case 1, iteration          74
 cg_sub: missed minimum, case 1, iteration          75
 cg_sub: missed minimum, case 1, iteration          76
 cg_sub: missed minimum, case 1, iteration          77
 cg_sub: missed minimum, case 1, iteration          78
 cg_sub: missed minimum, case 1, iteration          79
 cg_sub: missed minimum, case 1, iteration          80
 cg_sub: missed minimum, case 1, iteration          81
 cg_sub: missed minimum, case 1, iteration          82
 cg_sub: missed minimum, case 1, iteration          83
 cg_sub: missed minimum, case 1, iteration          84
 cg_sub: missed minimum, case 1, iteration          85
 cg_sub: missed minimum, case 1, iteration          86
 cg_sub: missed minimum, case 1, iteration          87
 cg_sub: missed minimum, case 1, iteration          88
 cg_sub: missed minimum, case 1, iteration          89
 cg_sub: missed minimum, case 1, iteration          90
 cg_sub: missed minimum, case 1, iteration          91
 cg_sub: missed minimum, case 1, iteration          92
 cg_sub: missed minimum, case 1, iteration          93
 cg_sub: missed minimum, case 1, iteration          94
 cg_sub: missed minimum, case 1, iteration          95
 cg_sub: missed minimum, case 1, iteration          96
 cg_sub: missed minimum, case 1, iteration          97
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 1, iteration          99
 cg_sub: missed minimum, case 1, iteration         100
 cg_sub: missed minimum, case 1, iteration         101
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         103
 cg_sub: missed minimum, case 1, iteration         104
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         106
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         108
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         112
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         114
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 1, iteration         116
 cg_sub: missed minimum, case 1, iteration         117
 cg_sub: missed minimum, case 1, iteration         118
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         120
 cg_sub: missed minimum, case 1, iteration         121
 cg_sub: missed minimum, case 1, iteration         122
 cg_sub: missed minimum, case 1, iteration         123
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         125
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         128
 cg_sub: missed minimum, case 1, iteration         129
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 1, iteration         131
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         135
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         137
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         139
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         141
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         143
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 1, iteration         149
 cg_sub: missed minimum, case 1, iteration         150
 cg_sub: missed minimum, case 1, iteration         151
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         153
 cg_sub: missed minimum, case 1, iteration         154
 cg_sub: missed minimum, case 1, iteration         155
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         159
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         161
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         165
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         167
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 1, iteration         169
 cg_sub: missed minimum, case 1, iteration         170
 cg_sub: missed minimum, case 1, iteration         171
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         177
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         179
 cg_sub: missed minimum, case 1, iteration         180
 cg_sub: missed minimum, case 1, iteration         181
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         185
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         196
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         208
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         214
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         218
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         220
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         223
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         225
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         227
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         229
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 1, iteration         232
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 1, iteration         234
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         236
 cg_sub: missed minimum, case 1, iteration         237
 cg_sub: missed minimum, case 1, iteration         238
 cg_sub: missed minimum, case 1, iteration         239
 cg_sub: missed minimum, case 1, iteration         240
 cg_sub: missed minimum, case 1, iteration         241
 cg_sub: missed minimum, case 1, iteration         242
 cg_sub: missed minimum, case 1, iteration         243
 cg_sub: missed minimum, case 1, iteration         244
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 1, iteration         246
 cg_sub: missed minimum, case 1, iteration         247
 cg_sub: missed minimum, case 1, iteration         248
 cg_sub: missed minimum, case 1, iteration         249
Step    18       0   -235.825800   -235.823684   -235.823684   250
 cg_sub: missed minimum, case 1, iteration          11
 cg_sub: missed minimum, case 1, iteration          14
 cg_sub: missed minimum, case 1, iteration          16
 cg_sub: missed minimum, case 1, iteration          17
 cg_sub: missed minimum, case 1, iteration          18
 cg_sub: missed minimum, case 1, iteration          19
 cg_sub: missed minimum, case 1, iteration          20
 cg_sub: missed minimum, case 1, iteration          21
 cg_sub: missed minimum, case 1, iteration          22
 cg_sub: missed minimum, case 1, iteration          23
 cg_sub: missed minimum, case 1, iteration          24
 cg_sub: missed minimum, case 1, iteration          25
 cg_sub: missed minimum, case 1, iteration          26
 cg_sub: missed minimum, case 1, iteration          27
 cg_sub: missed minimum, case 1, iteration          28
 cg_sub: missed minimum, case 1, iteration          29
 cg_sub: missed minimum, case 1, iteration          30
 cg_sub: missed minimum, case 1, iteration          31
 cg_sub: missed minimum, case 1, iteration          32
 cg_sub: missed minimum, case 1, iteration          33
 cg_sub: missed minimum, case 1, iteration          34
 cg_sub: missed minimum, case 1, iteration          35
 cg_sub: missed minimum, case 1, iteration          36
 cg_sub: missed minimum, case 1, iteration          37
 cg_sub: missed minimum, case 1, iteration          38
 cg_sub: missed minimum, case 1, iteration          39
 cg_sub: missed minimum, case 1, iteration          40
 cg_sub: missed minimum, case 1, iteration          41
 cg_sub: missed minimum, case 1, iteration          42
 cg_sub: missed minimum, case 1, iteration          43
 cg_sub: missed minimum, case 1, iteration          44
 cg_sub: missed minimum, case 1, iteration          45
 cg_sub: missed minimum, case 1, iteration          46
 cg_sub: missed minimum, case 1, iteration          47
 cg_sub: missed minimum, case 1, iteration          48
 cg_sub: missed minimum, case 1, iteration          49
 cg_sub: missed minimum, case 1, iteration          50
 cg_sub: missed minimum, case 1, iteration          51
 cg_sub: missed minimum, case 1, iteration          52
 cg_sub: missed minimum, case 1, iteration          53
 cg_sub: missed minimum, case 1, iteration          54
 cg_sub: missed minimum, case 1, iteration          55
 cg_sub: missed minimum, case 1, iteration          56
 cg_sub: missed minimum, case 1, iteration          57
 cg_sub: missed minimum, case 1, iteration          58
 cg_sub: missed minimum, case 1, iteration          59
 cg_sub: missed minimum, case 1, iteration          60
 cg_sub: missed minimum, case 1, iteration          61
 cg_sub: missed minimum, case 1, iteration          62
 cg_sub: missed minimum, case 1, iteration          63
 cg_sub: missed minimum, case 1, iteration          64
 cg_sub: missed minimum, case 1, iteration          65
 cg_sub: missed minimum, case 1, iteration          66
 cg_sub: missed minimum, case 1, iteration          67
 cg_sub: missed minimum, case 1, iteration          68
 cg_sub: missed minimum, case 1, iteration          69
 cg_sub: missed minimum, case 1, iteration          70
 cg_sub: missed minimum, case 1, iteration          71
 cg_sub: missed minimum, case 1, iteration          72
 cg_sub: missed minimum, case 1, iteration          73
 cg_sub: missed minimum, case 1, iteration          74
 cg_sub: missed minimum, case 1, iteration          75
 cg_sub: missed minimum, case 1, iteration          76
 cg_sub: missed minimum, case 1, iteration          77
 cg_sub: missed minimum, case 1, iteration          78
 cg_sub: missed minimum, case 1, iteration          79
 cg_sub: missed minimum, case 1, iteration          80
 cg_sub: missed minimum, case 1, iteration          81
 cg_sub: missed minimum, case 1, iteration          82
 cg_sub: missed minimum, case 1, iteration          83
 cg_sub: missed minimum, case 1, iteration          84
 cg_sub: missed minimum, case 1, iteration          85
 cg_sub: missed minimum, case 1, iteration          86
 cg_sub: missed minimum, case 1, iteration          87
 cg_sub: missed minimum, case 1, iteration          88
 cg_sub: missed minimum, case 1, iteration          89
 cg_sub: missed minimum, case 1, iteration          90
 cg_sub: missed minimum, case 1, iteration          91
 cg_sub: missed minimum, case 1, iteration          92
 cg_sub: missed minimum, case 1, iteration          93
 cg_sub: missed minimum, case 1, iteration          94
 cg_sub: missed minimum, case 1, iteration          95
 cg_sub: missed minimum, case 1, iteration          96
 cg_sub: missed minimum, case 1, iteration          97
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 1, iteration          99
 cg_sub: missed minimum, case 1, iteration         100
 cg_sub: missed minimum, case 1, iteration         101
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         103
 cg_sub: missed minimum, case 1, iteration         104
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         106
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         108
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         112
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         114
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 1, iteration         116
 cg_sub: missed minimum, case 1, iteration         117
 cg_sub: missed minimum, case 1, iteration         118
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         120
 cg_sub: missed minimum, case 1, iteration         121
 cg_sub: missed minimum, case 1, iteration         122
 cg_sub: missed minimum, case 1, iteration         123
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         125
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         128
 cg_sub: missed minimum, case 1, iteration         129
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 1, iteration         131
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         135
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         137
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         139
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         141
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         143
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 1, iteration         149
 cg_sub: missed minimum, case 1, iteration         150
 cg_sub: missed minimum, case 1, iteration         151
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         153
 cg_sub: missed minimum, case 1, iteration         154
 cg_sub: missed minimum, case 1, iteration         155
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         159
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         161
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         165
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         167
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 1, iteration         169
 cg_sub: missed minimum, case 1, iteration         170
 cg_sub: missed minimum, case 1, iteration         171
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         177
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         179
 cg_sub: missed minimum, case 1, iteration         180
 cg_sub: missed minimum, case 1, iteration         181
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         185
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         196
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         208
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         214
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         218
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         220
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         223
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         225
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         227
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         229
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 1, iteration         232
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 1, iteration         234
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         236
 cg_sub: missed minimum, case 1, iteration         237
 cg_sub: missed minimum, case 1, iteration         238
 cg_sub: missed minimum, case 1, iteration         239
 cg_sub: missed minimum, case 1, iteration         240
 cg_sub: missed minimum, case 1, iteration         241
 cg_sub: missed minimum, case 1, iteration         242
 cg_sub: missed minimum, case 1, iteration         243
 cg_sub: missed minimum, case 1, iteration         244
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 1, iteration         246
 cg_sub: missed minimum, case 1, iteration         247
 cg_sub: missed minimum, case 1, iteration         248
 cg_sub: missed minimum, case 1, iteration         249
Step    19       0   -237.951264   -237.951337   -237.951337   250
 cg_sub: missed minimum, case 1, iteration          22
NOTE: eigenvalues are not computed without ortho
Occupations  :
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000150 1.019582
1.037495 0.441811
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000150 1.019474
1.037643 0.443695

       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step    20       0   -240.066881   -240.067259   -240.067259   250
Step    21       0   -241.979706   -241.977729   -241.977729   250
Step    22       0   -244.053863   -244.049306   -244.049306   250
 cg_sub: missed minimum, case 1, iteration          74
Step    23       0   -246.256135   -246.257955   -246.257955   250
Step    24       0   -248.661783   -248.664348   -248.664348   250
Step    25       0   -250.996404   -250.998984   -250.998983   250
Step    26       0   -253.405314   -253.408024   -253.408024   181
 newnliinit: recomputing the pseudopotentials tables
Step    27       0   -255.730306   -255.733015   -255.733015   175
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         227
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         229
 cg_sub: missed minimum, case 3, iteration         230
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 2, iteration         232
 cg_sub: missed minimum, case 1, iteration         234
Step    28       0   -257.844701   -257.847371   -257.847371   235
Step    29       0   -259.595128   -259.591985   -259.591985   241
 cg_sub: missed minimum, case 1, iteration         122
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         129
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         172
NOTE: eigenvalues are not computed without ortho
Occupations  :
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000003 1.000011 1.000645
1.017583 0.396658
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000001
1.050002 0.535097

       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step    30       0   -261.162454   -261.163796   -261.163796   250
 cg_sub: missed minimum, case 1, iteration         104
Step    31       0   -261.611272   -261.611972   -261.611972   250
Step    32       0   -261.512721   -261.515379   -261.515379   249
 cg_sub: missed minimum, case 1, iteration          36
 cg_sub: missed minimum, case 1, iteration          40
 cg_sub: missed minimum, case 1, iteration          44
 cg_sub: missed minimum, case 1, iteration          46
 cg_sub: missed minimum, case 1, iteration          47
 cg_sub: missed minimum, case 2, iteration          48
 cg_sub: missed minimum, case 1, iteration          49
 cg_sub: missed minimum, case 1, iteration          50
 cg_sub: missed minimum, case 1, iteration          51
 cg_sub: missed minimum, case 1, iteration          52
 cg_sub: missed minimum, case 1, iteration          53
 cg_sub: missed minimum, case 1, iteration          54
 cg_sub: missed minimum, case 1, iteration          55
 cg_sub: missed minimum, case 1, iteration          56
 cg_sub: missed minimum, case 1, iteration          57
 cg_sub: missed minimum, case 1, iteration          58
 cg_sub: missed minimum, case 1, iteration          59
 cg_sub: missed minimum, case 1, iteration          60
 cg_sub: missed minimum, case 1, iteration          61
 cg_sub: missed minimum, case 1, iteration          62
 cg_sub: missed minimum, case 1, iteration          63
 cg_sub: missed minimum, case 1, iteration          64
 cg_sub: missed minimum, case 1, iteration          65
 cg_sub: missed minimum, case 1, iteration          66
 cg_sub: missed minimum, case 1, iteration          67
 cg_sub: missed minimum, case 1, iteration          68
 cg_sub: missed minimum, case 1, iteration          69
 cg_sub: missed minimum, case 1, iteration          70
 cg_sub: missed minimum, case 1, iteration          71
 cg_sub: missed minimum, case 1, iteration          72
 cg_sub: missed minimum, case 1, iteration          73
 cg_sub: missed minimum, case 1, iteration          74
 cg_sub: missed minimum, case 1, iteration          75
 cg_sub: missed minimum, case 1, iteration          76
 cg_sub: missed minimum, case 1, iteration          77
 cg_sub: missed minimum, case 1, iteration          78
 cg_sub: missed minimum, case 1, iteration          79
 cg_sub: missed minimum, case 1, iteration          80
 cg_sub: missed minimum, case 1, iteration          81
 cg_sub: missed minimum, case 1, iteration          82
 cg_sub: missed minimum, case 1, iteration          83
 cg_sub: missed minimum, case 1, iteration          84
 cg_sub: missed minimum, case 1, iteration          85
 cg_sub: missed minimum, case 1, iteration          86
 cg_sub: missed minimum, case 1, iteration          87
 cg_sub: missed minimum, case 1, iteration          88
 cg_sub: missed minimum, case 1, iteration          89
 cg_sub: missed minimum, case 1, iteration          90
 cg_sub: missed minimum, case 1, iteration          91
 cg_sub: missed minimum, case 1, iteration          92
 cg_sub: missed minimum, case 1, iteration          93
 cg_sub: missed minimum, case 1, iteration          94
 cg_sub: missed minimum, case 1, iteration          95
 cg_sub: missed minimum, case 1, iteration          96
 cg_sub: missed minimum, case 1, iteration          97
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 1, iteration          99
 cg_sub: missed minimum, case 1, iteration         100
 cg_sub: missed minimum, case 1, iteration         101
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         103
 cg_sub: missed minimum, case 1, iteration         104
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         106
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         108
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         112
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         114
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 1, iteration         116
 cg_sub: missed minimum, case 1, iteration         117
 cg_sub: missed minimum, case 1, iteration         118
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         120
 cg_sub: missed minimum, case 1, iteration         121
 cg_sub: missed minimum, case 1, iteration         122
 cg_sub: missed minimum, case 1, iteration         123
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         125
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         128
 cg_sub: missed minimum, case 1, iteration         129
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 1, iteration         131
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         135
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         137
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         139
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         141
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         143
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 1, iteration         149
 cg_sub: missed minimum, case 1, iteration         150
 cg_sub: missed minimum, case 1, iteration         151
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         153
 cg_sub: missed minimum, case 1, iteration         154
 cg_sub: missed minimum, case 1, iteration         155
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         159
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         161
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         165
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         167
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 1, iteration         169
 cg_sub: missed minimum, case 1, iteration         170
 cg_sub: missed minimum, case 1, iteration         171
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         177
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         179
 cg_sub: missed minimum, case 1, iteration         180
 cg_sub: missed minimum, case 1, iteration         181
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         185
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         196
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         208
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         214
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         218
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         220
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         223
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         225
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         227
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         229
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 1, iteration         232
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 1, iteration         234
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         236
 cg_sub: missed minimum, case 1, iteration         237
 cg_sub: missed minimum, case 1, iteration         238
 cg_sub: missed minimum, case 1, iteration         239
 cg_sub: missed minimum, case 1, iteration         240
 cg_sub: missed minimum, case 1, iteration         241
 cg_sub: missed minimum, case 1, iteration         242
 cg_sub: missed minimum, case 1, iteration         243
 cg_sub: missed minimum, case 1, iteration         244
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 1, iteration         246
 cg_sub: missed minimum, case 2, iteration         247
 cg_sub: missed minimum, case 2, iteration         248
Step    33       0   -260.549397   -260.550454   -260.550453   250
 cg_sub: missed minimum, case 1, iteration          68
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         248
Step    34       0   -258.170276   -258.169258   -258.169258   250
Step    35       0   -255.350342   -255.344261   -255.344261   250
 cg_sub: missed minimum, case 3, iteration          94
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 1, iteration         117
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         123
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 1, iteration         170
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         180
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         237
 cg_sub: missed minimum, case 1, iteration         239
Step    36       0   -253.277754   -253.275174   -253.275174   250
 cg_sub: missed minimum, case 3, iteration         159
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 3, iteration         249
Step    37       0   -247.444604   -247.445924   -247.445921   250
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 1, iteration         224
Step    38       0   -243.432304   -243.432700   -243.432689   250
 cg_sub: missed minimum, case 1, iteration          22
 cg_sub: missed minimum, case 1, iteration          24
 cg_sub: missed minimum, case 1, iteration          25
 cg_sub: missed minimum, case 1, iteration          26
 cg_sub: missed minimum, case 1, iteration          27
 cg_sub: missed minimum, case 1, iteration          28
 cg_sub: missed minimum, case 1, iteration          29
 cg_sub: missed minimum, case 1, iteration          30
 cg_sub: missed minimum, case 1, iteration          31
 cg_sub: missed minimum, case 1, iteration          32
 cg_sub: missed minimum, case 1, iteration          71
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         103
 cg_sub: missed minimum, case 1, iteration         104
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         106
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         108
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         112
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         114
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 1, iteration         116
 cg_sub: missed minimum, case 1, iteration         117
 cg_sub: missed minimum, case 1, iteration         118
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         120
 cg_sub: missed minimum, case 1, iteration         121
 cg_sub: missed minimum, case 1, iteration         122
 cg_sub: missed minimum, case 1, iteration         123
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         125
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         128
 cg_sub: missed minimum, case 1, iteration         129
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 1, iteration         131
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         135
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         137
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         139
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         141
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         143
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 1, iteration         149
 cg_sub: missed minimum, case 1, iteration         150
 cg_sub: missed minimum, case 1, iteration         151
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         153
 cg_sub: missed minimum, case 1, iteration         154
 cg_sub: missed minimum, case 1, iteration         155
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         159
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         161
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         165
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         167
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 2, iteration         170
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 2, iteration         185
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         196
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         208
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         214
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         218
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         220
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         223
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         225
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 3, iteration         236
Step    39       0   -240.678294   -240.680310   -240.680288   250
 cg_sub: missed minimum, case 1, iteration          24
 cg_sub: missed minimum, case 1, iteration          68
 cg_sub: missed minimum, case 1, iteration          71
 cg_sub: missed minimum, case 1, iteration          75
 cg_sub: missed minimum, case 1, iteration          77
 cg_sub: missed minimum, case 1, iteration          78
 cg_sub: missed minimum, case 2, iteration          79
 cg_sub: missed minimum, case 2, iteration          80
 cg_sub: missed minimum, case 2, iteration          81
 cg_sub: missed minimum, case 2, iteration          82
 cg_sub: missed minimum, case 2, iteration          83
 cg_sub: missed minimum, case 2, iteration          84
 cg_sub: missed minimum, case 1, iteration          85
 cg_sub: missed minimum, case 1, iteration          86
 cg_sub: missed minimum, case 1, iteration          87
 cg_sub: missed minimum, case 1, iteration          88
 cg_sub: missed minimum, case 1, iteration          89
 cg_sub: missed minimum, case 1, iteration          90
 cg_sub: missed minimum, case 1, iteration          91
 cg_sub: missed minimum, case 1, iteration          92
 cg_sub: missed minimum, case 1, iteration          93
 cg_sub: missed minimum, case 1, iteration          94
 cg_sub: missed minimum, case 1, iteration          95
 cg_sub: missed minimum, case 1, iteration          96
 cg_sub: missed minimum, case 1, iteration          97
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 1, iteration          99
 cg_sub: missed minimum, case 1, iteration         100
 cg_sub: missed minimum, case 1, iteration         101
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         103
 cg_sub: missed minimum, case 1, iteration         104
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         106
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         108
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         112
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         114
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 1, iteration         116
 cg_sub: missed minimum, case 1, iteration         117
 cg_sub: missed minimum, case 1, iteration         118
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         120
 cg_sub: missed minimum, case 1, iteration         121
 cg_sub: missed minimum, case 1, iteration         122
 cg_sub: missed minimum, case 1, iteration         123
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         125
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         128
 cg_sub: missed minimum, case 1, iteration         129
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 1, iteration         131
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         135
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         137
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         139
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         141
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         143
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 1, iteration         149
 cg_sub: missed minimum, case 1, iteration         150
 cg_sub: missed minimum, case 1, iteration         151
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         153
 cg_sub: missed minimum, case 1, iteration         154
 cg_sub: missed minimum, case 1, iteration         155
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         159
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         161
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         165
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         167
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 1, iteration         169
 cg_sub: missed minimum, case 1, iteration         170
 cg_sub: missed minimum, case 1, iteration         171
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         177
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         179
 cg_sub: missed minimum, case 1, iteration         180
 cg_sub: missed minimum, case 1, iteration         181
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         185
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         196
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         208
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         214
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         218
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         220
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         223
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         225
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         227
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         229
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 1, iteration         232
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 1, iteration         234
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         236
 cg_sub: missed minimum, case 1, iteration         237
 cg_sub: missed minimum, case 1, iteration         238
 cg_sub: missed minimum, case 1, iteration         239
 cg_sub: missed minimum, case 1, iteration         240
 cg_sub: missed minimum, case 1, iteration         241
 cg_sub: missed minimum, case 1, iteration         242
 cg_sub: missed minimum, case 1, iteration         243
 cg_sub: missed minimum, case 1, iteration         244
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 1, iteration         246
 cg_sub: missed minimum, case 1, iteration         247
 cg_sub: missed minimum, case 1, iteration         248
 cg_sub: missed minimum, case 1, iteration         249
NOTE: eigenvalues are not computed without ortho
Occupations  :
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000004
1.001115 0.599973
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000004 1.000238
1.003859 0.394806

       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step    40       1   -237.266645   -237.269134   -237.269092   250
 cg_sub: missed minimum, case 1, iteration          39
Step    41       1   -237.764414   -237.767059   -237.767005   250
 cg_sub: missed minimum, case 1, iteration         130
Step    42       1   -239.429453   -239.432150   -239.432091   163
 cg_sub: missed minimum, case 1, iteration         221
Step    43       1   -242.842775   -242.845501   -242.845433   250
 cg_sub: missed minimum, case 1, iteration           5
 cg_sub: missed minimum, case 1, iteration           7
 cg_sub: missed minimum, case 1, iteration          10
 cg_sub: missed minimum, case 1, iteration          12
 cg_sub: missed minimum, case 1, iteration          14
 cg_sub: missed minimum, case 1, iteration          16
 cg_sub: missed minimum, case 1, iteration          18
 cg_sub: missed minimum, case 1, iteration          20
 cg_sub: missed minimum, case 1, iteration          22
 cg_sub: missed minimum, case 1, iteration          23
 cg_sub: missed minimum, case 1, iteration          24
 cg_sub: missed minimum, case 1, iteration          25
 cg_sub: missed minimum, case 1, iteration          26
 cg_sub: missed minimum, case 1, iteration          27
 cg_sub: missed minimum, case 1, iteration          28
 cg_sub: missed minimum, case 1, iteration          29
 cg_sub: missed minimum, case 1, iteration          30
 cg_sub: missed minimum, case 1, iteration          31
 cg_sub: missed minimum, case 1, iteration          32
 cg_sub: missed minimum, case 1, iteration          33
 cg_sub: missed minimum, case 1, iteration          34
 cg_sub: missed minimum, case 1, iteration          35
 cg_sub: missed minimum, case 1, iteration          36
 cg_sub: missed minimum, case 1, iteration          37
 cg_sub: missed minimum, case 1, iteration          38
 cg_sub: missed minimum, case 1, iteration          39
 cg_sub: missed minimum, case 1, iteration          40
 cg_sub: missed minimum, case 1, iteration          41
 cg_sub: missed minimum, case 1, iteration          42
 cg_sub: missed minimum, case 1, iteration          43
 cg_sub: missed minimum, case 1, iteration          44
 cg_sub: missed minimum, case 1, iteration          45
 cg_sub: missed minimum, case 1, iteration          46
 cg_sub: missed minimum, case 1, iteration          47
 cg_sub: missed minimum, case 1, iteration          48
 cg_sub: missed minimum, case 1, iteration          49
 cg_sub: missed minimum, case 1, iteration          50
 cg_sub: missed minimum, case 1, iteration          51
 cg_sub: missed minimum, case 1, iteration          52
 cg_sub: missed minimum, case 1, iteration          53
 cg_sub: missed minimum, case 1, iteration          54
 cg_sub: missed minimum, case 1, iteration          55
 cg_sub: missed minimum, case 1, iteration          56
 cg_sub: missed minimum, case 1, iteration          57
 cg_sub: missed minimum, case 1, iteration          58
 cg_sub: missed minimum, case 1, iteration          59
 cg_sub: missed minimum, case 1, iteration          60
 cg_sub: missed minimum, case 1, iteration          61
 cg_sub: missed minimum, case 1, iteration          62
 cg_sub: missed minimum, case 1, iteration          63
 cg_sub: missed minimum, case 1, iteration          64
 cg_sub: missed minimum, case 1, iteration          65
 cg_sub: missed minimum, case 1, iteration          66
 cg_sub: missed minimum, case 1, iteration          67
 cg_sub: missed minimum, case 1, iteration          68
 cg_sub: missed minimum, case 1, iteration          69
 cg_sub: missed minimum, case 1, iteration          70
 cg_sub: missed minimum, case 1, iteration          71
 cg_sub: missed minimum, case 1, iteration          72
 cg_sub: missed minimum, case 1, iteration          73
 cg_sub: missed minimum, case 1, iteration          74
 cg_sub: missed minimum, case 1, iteration          75
 cg_sub: missed minimum, case 1, iteration          76
 cg_sub: missed minimum, case 1, iteration          77
 cg_sub: missed minimum, case 1, iteration          78
 cg_sub: missed minimum, case 1, iteration          79
 cg_sub: missed minimum, case 1, iteration          80
 cg_sub: missed minimum, case 1, iteration          81
 cg_sub: missed minimum, case 1, iteration          82
 cg_sub: missed minimum, case 1, iteration          83
 cg_sub: missed minimum, case 1, iteration          84
 cg_sub: missed minimum, case 1, iteration          85
 cg_sub: missed minimum, case 1, iteration          86
 cg_sub: missed minimum, case 1, iteration          87
 cg_sub: missed minimum, case 1, iteration          88
 cg_sub: missed minimum, case 1, iteration          89
 cg_sub: missed minimum, case 1, iteration          90
 cg_sub: missed minimum, case 1, iteration          91
 cg_sub: missed minimum, case 1, iteration          92
 cg_sub: missed minimum, case 1, iteration          93
 cg_sub: missed minimum, case 1, iteration          94
 cg_sub: missed minimum, case 1, iteration          95
 cg_sub: missed minimum, case 1, iteration          96
 cg_sub: missed minimum, case 1, iteration          97
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 1, iteration          99
 cg_sub: missed minimum, case 1, iteration         100
 cg_sub: missed minimum, case 1, iteration         101
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         103
 cg_sub: missed minimum, case 1, iteration         104
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         106
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         108
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         112
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         114
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 1, iteration         116
 cg_sub: missed minimum, case 1, iteration         117
 cg_sub: missed minimum, case 1, iteration         118
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         120
 cg_sub: missed minimum, case 1, iteration         121
 cg_sub: missed minimum, case 1, iteration         122
 cg_sub: missed minimum, case 1, iteration         123
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         125
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         128
 cg_sub: missed minimum, case 1, iteration         129
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 1, iteration         131
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         135
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         137
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         139
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         141
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         143
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 1, iteration         149
 cg_sub: missed minimum, case 1, iteration         150
 cg_sub: missed minimum, case 1, iteration         151
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         153
 cg_sub: missed minimum, case 1, iteration         154
 cg_sub: missed minimum, case 1, iteration         155
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         159
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         161
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         165
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         167
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 1, iteration         169
 cg_sub: missed minimum, case 1, iteration         170
 cg_sub: missed minimum, case 1, iteration         171
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         177
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         179
 cg_sub: missed minimum, case 1, iteration         180
 cg_sub: missed minimum, case 1, iteration         181
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         185
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         196
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         208
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         214
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         218
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         220
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         223
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         225
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         227
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         229
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 1, iteration         232
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 1, iteration         234
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         236
 cg_sub: missed minimum, case 1, iteration         237
 cg_sub: missed minimum, case 1, iteration         238
 cg_sub: missed minimum, case 1, iteration         239
 cg_sub: missed minimum, case 1, iteration         240
 cg_sub: missed minimum, case 1, iteration         241
 cg_sub: missed minimum, case 1, iteration         242
 cg_sub: missed minimum, case 1, iteration         243
 cg_sub: missed minimum, case 1, iteration         244
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 1, iteration         246
 cg_sub: missed minimum, case 1, iteration         247
 cg_sub: missed minimum, case 1, iteration         248
 cg_sub: missed minimum, case 1, iteration         249
Step    44       2   -250.540993   -250.540271   -250.540190   250
 cg_sub: missed minimum, case 3, iteration          57
 cg_sub: missed minimum, case 1, iteration          61
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         108
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 2, iteration         111
 cg_sub: missed minimum, case 2, iteration         112
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         242
 cg_sub: missed minimum, case 1, iteration         243
 cg_sub: missed minimum, case 1, iteration         244
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 1, iteration         246
 cg_sub: missed minimum, case 1, iteration         247
 cg_sub: missed minimum, case 1, iteration         248
 cg_sub: missed minimum, case 1, iteration         249
Step    45       2   -252.223624   -252.222900   -252.222804   250
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         240
Step    46       3   -256.212770   -256.214820   -256.214692   250
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         187
Step    47       4   -261.167006   -261.168014   -261.167848   250
 cg_sub: missed minimum, case 1, iteration          52
 cg_sub: missed minimum, case 1, iteration          55
 cg_sub: missed minimum, case 1, iteration          57
 cg_sub: missed minimum, case 1, iteration          59
 cg_sub: missed minimum, case 1, iteration          63
 cg_sub: missed minimum, case 1, iteration          64
 cg_sub: missed minimum, case 1, iteration          65
 cg_sub: missed minimum, case 1, iteration          66
 cg_sub: missed minimum, case 1, iteration          69
 cg_sub: missed minimum, case 1, iteration          71
 cg_sub: missed minimum, case 1, iteration          72
 cg_sub: missed minimum, case 1, iteration          73
 cg_sub: missed minimum, case 1, iteration          74
 cg_sub: missed minimum, case 1, iteration          75
 cg_sub: missed minimum, case 1, iteration          76
 cg_sub: missed minimum, case 1, iteration          77
 cg_sub: missed minimum, case 1, iteration          78
 cg_sub: missed minimum, case 1, iteration          79
 cg_sub: missed minimum, case 1, iteration          80
 cg_sub: missed minimum, case 1, iteration          81
 cg_sub: missed minimum, case 1, iteration          82
 cg_sub: missed minimum, case 1, iteration          83
 cg_sub: missed minimum, case 1, iteration          84
 cg_sub: missed minimum, case 1, iteration          85
 cg_sub: missed minimum, case 1, iteration          86
 cg_sub: missed minimum, case 1, iteration          87
 cg_sub: missed minimum, case 1, iteration          88
 cg_sub: missed minimum, case 1, iteration          89
 cg_sub: missed minimum, case 1, iteration          90
 cg_sub: missed minimum, case 1, iteration          91
 cg_sub: missed minimum, case 1, iteration          92
 cg_sub: missed minimum, case 1, iteration          93
 cg_sub: missed minimum, case 1, iteration          94
 cg_sub: missed minimum, case 1, iteration          95
 cg_sub: missed minimum, case 1, iteration          96
 cg_sub: missed minimum, case 1, iteration          97
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 1, iteration          99
 cg_sub: missed minimum, case 1, iteration         100
 cg_sub: missed minimum, case 1, iteration         101
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         103
 cg_sub: missed minimum, case 1, iteration         104
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 1, iteration         106
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 1, iteration         108
 cg_sub: missed minimum, case 1, iteration         109
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         111
 cg_sub: missed minimum, case 1, iteration         112
 cg_sub: missed minimum, case 1, iteration         113
 cg_sub: missed minimum, case 1, iteration         114
 cg_sub: missed minimum, case 1, iteration         115
 cg_sub: missed minimum, case 1, iteration         116
 cg_sub: missed minimum, case 1, iteration         117
 cg_sub: missed minimum, case 1, iteration         118
 cg_sub: missed minimum, case 1, iteration         119
 cg_sub: missed minimum, case 1, iteration         120
 cg_sub: missed minimum, case 1, iteration         121
 cg_sub: missed minimum, case 1, iteration         122
 cg_sub: missed minimum, case 1, iteration         123
 cg_sub: missed minimum, case 1, iteration         124
 cg_sub: missed minimum, case 1, iteration         125
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         127
 cg_sub: missed minimum, case 1, iteration         128
 cg_sub: missed minimum, case 1, iteration         129
 cg_sub: missed minimum, case 1, iteration         130
 cg_sub: missed minimum, case 1, iteration         131
 cg_sub: missed minimum, case 1, iteration         132
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         134
 cg_sub: missed minimum, case 1, iteration         135
 cg_sub: missed minimum, case 1, iteration         136
 cg_sub: missed minimum, case 1, iteration         137
 cg_sub: missed minimum, case 1, iteration         138
 cg_sub: missed minimum, case 1, iteration         139
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         141
 cg_sub: missed minimum, case 1, iteration         142
 cg_sub: missed minimum, case 1, iteration         143
 cg_sub: missed minimum, case 1, iteration         144
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         146
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 1, iteration         149
 cg_sub: missed minimum, case 1, iteration         150
 cg_sub: missed minimum, case 1, iteration         151
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 1, iteration         153
 cg_sub: missed minimum, case 1, iteration         154
 cg_sub: missed minimum, case 1, iteration         155
 cg_sub: missed minimum, case 1, iteration         156
 cg_sub: missed minimum, case 1, iteration         157
 cg_sub: missed minimum, case 1, iteration         158
 cg_sub: missed minimum, case 1, iteration         159
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         161
 cg_sub: missed minimum, case 1, iteration         162
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         165
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         167
 cg_sub: missed minimum, case 1, iteration         168
 cg_sub: missed minimum, case 1, iteration         169
 cg_sub: missed minimum, case 1, iteration         170
 cg_sub: missed minimum, case 1, iteration         171
 cg_sub: missed minimum, case 1, iteration         172
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 1, iteration         174
 cg_sub: missed minimum, case 1, iteration         175
 cg_sub: missed minimum, case 1, iteration         176
 cg_sub: missed minimum, case 1, iteration         177
 cg_sub: missed minimum, case 1, iteration         178
 cg_sub: missed minimum, case 1, iteration         179
 cg_sub: missed minimum, case 1, iteration         180
 cg_sub: missed minimum, case 1, iteration         181
 cg_sub: missed minimum, case 1, iteration         182
 cg_sub: missed minimum, case 1, iteration         183
 cg_sub: missed minimum, case 1, iteration         184
 cg_sub: missed minimum, case 1, iteration         185
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 1, iteration         190
 cg_sub: missed minimum, case 1, iteration         191
 cg_sub: missed minimum, case 1, iteration         192
 cg_sub: missed minimum, case 1, iteration         193
 cg_sub: missed minimum, case 1, iteration         194
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         196
 cg_sub: missed minimum, case 1, iteration         197
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         199
 cg_sub: missed minimum, case 1, iteration         200
 cg_sub: missed minimum, case 1, iteration         201
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 1, iteration         203
 cg_sub: missed minimum, case 1, iteration         204
 cg_sub: missed minimum, case 1, iteration         205
 cg_sub: missed minimum, case 1, iteration         206
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         208
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         210
 cg_sub: missed minimum, case 1, iteration         211
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 1, iteration         213
 cg_sub: missed minimum, case 1, iteration         214
 cg_sub: missed minimum, case 1, iteration         215
 cg_sub: missed minimum, case 1, iteration         216
 cg_sub: missed minimum, case 1, iteration         217
 cg_sub: missed minimum, case 1, iteration         218
 cg_sub: missed minimum, case 1, iteration         219
 cg_sub: missed minimum, case 1, iteration         220
 cg_sub: missed minimum, case 1, iteration         221
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         223
 cg_sub: missed minimum, case 1, iteration         224
 cg_sub: missed minimum, case 1, iteration         225
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 1, iteration         227
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         229
 cg_sub: missed minimum, case 1, iteration         230
 cg_sub: missed minimum, case 1, iteration         231
 cg_sub: missed minimum, case 1, iteration         232
 cg_sub: missed minimum, case 1, iteration         233
 cg_sub: missed minimum, case 1, iteration         234
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         236
 cg_sub: missed minimum, case 1, iteration         237
 cg_sub: missed minimum, case 1, iteration         238
 cg_sub: missed minimum, case 1, iteration         239
 cg_sub: missed minimum, case 1, iteration         240
 cg_sub: missed minimum, case 1, iteration         241
 cg_sub: missed minimum, case 1, iteration         242
 cg_sub: missed minimum, case 1, iteration         243
 cg_sub: missed minimum, case 1, iteration         244
 cg_sub: missed minimum, case 1, iteration         245
 cg_sub: missed minimum, case 1, iteration         246
 cg_sub: missed minimum, case 1, iteration         247
 cg_sub: missed minimum, case 1, iteration         248
 cg_sub: missed minimum, case 1, iteration         249
Step    48       4   -268.149283   -268.150663   -268.150484   250
 cg_sub: missed minimum, case 1, iteration         102
Step    49       4   -269.461276   -269.463947   -269.463758   250

 * Physical Quantities at step:    50
 cg_sub: missed minimum, case 1, iteration          82
NOTE: eigenvalues are not computed without ortho
Occupations  :
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000001 1.000004 1.006668
1.068678 0.424098
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000001 1.000004 1.006659
1.068645 0.425244

 Spin contamination: s(s+1)= 0.65 (Becke)  0.26 (expected)


                total energy =     -271.69226180917 Hartree a.u.
              kinetic energy =      487.43333 Hartree a.u.
        electrostatic energy =     -509.32392 Hartree a.u.
                         esr =        0.00003 Hartree a.u.
                       eself =      638.30765 Hartree a.u.
      pseudopotential energy =      113.88707 Hartree a.u.
  n-l pseudopotential energy =     -302.60399 Hartree a.u.
 exchange-correlation energy =      -61.08475 Hartree a.u.
           average potential =        0.00000 Hartree a.u.



   Eigenvalues (eV), kp =   1 , spin =  1

    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00
 0.00
    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00
 0.00
    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00
 0.00
    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00
 0.00

   Eigenvalues (eV), kp =   1 , spin =  2

    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00
 0.00
    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00
 0.00
    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00
 0.00
    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00    0.00
 0.00


   CELL_PARAMETERS
    4.40577754    4.44319314    0.54746092
    4.45499228    0.49928954    4.43565830
    0.52567993    4.46422058    4.40747942

   System Density [g/cm^3] :    -0.6239


   Center of mass square displacement (a.u.):   2.859804

   Total stress (GPa)
     1117.58294409     -2257.01356979     -2412.78843980
    -2257.01356957       933.70387913     -2345.37626350
    -2412.78843934     -2345.37626320      1076.73890117
   ATOMIC_POSITIONS
   Ni   0.788538E-03  0.725542E-03  0.507342E-03
   Ni   0.442425E+01  0.247656E+01  0.249471E+01
   Ni   0.247599E+01  0.444520E+01  0.246643E+01
   Ni   0.249439E+01  0.246653E+01  0.443505E+01
   Ni   0.220353E+01  0.222813E+01  0.263815E+00
   Ni   0.222326E+01  0.250369E+00  0.223261E+01
   Ni   0.273027E+00  0.221759E+01  0.220398E+01
   Ni   0.469763E+01  0.469476E+01  0.469767E+01

   ATOMIC_VELOCITIES
   Ni   0.132689E-03  0.136572E-03  0.980878E-04
   Ni  -0.487560E-04 -0.724955E-04 -0.318949E-04
   Ni  -0.319017E-04  0.688590E-05 -0.137045E-04
   Ni  -0.149300E-03 -0.130034E-03 -0.100737E-03
   Ni   0.525778E-04  0.589791E-04  0.123833E-03
   Ni   0.186932E-03  0.117479E-03  0.754487E-04
   Ni  -0.767412E-04 -0.531815E-04 -0.140790E-04
   Ni  -0.655006E-04 -0.642048E-04 -0.136954E-03



   Partial temperatures (for each ionic specie)
   Species  Temp (K)   Mean Square Displacement (a.u.)
        1   5.21E+00     1.8926E+00

       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step    50       5   -271.692262   -271.692242   -271.692044   250

   writing restart file: /home/ras256us/calc/pspot/temp/nio_94.save
   restart file written in    0.368 sec.



   Averaged Physical Quantities
                      accumulated      this run
   ekinc         :        0.00000       0.00000 (AU)
   ekin          :      349.55465     349.55465 (AU)
   epot          :     -413.82354    -413.82354 (AU)
   total energy  :     -243.80016    -243.80016 (AU)
   temperature   :        0.68442       0.68442 (K )
   enthalpy      :        0.00000       0.00000 (AU)
   econs         :     -243.80045    -243.80045 (AU)
   pressure      :      813.67589     813.67589 (Gpa)
   volume        :     -324.68431    -324.68431 (AU)


     initialize   :      3.61s CPU      4.23s WALL (       1 calls)
     main_loop    :   1965.82s CPU   1988.72s WALL (      50 calls)

     Called by main_loop:
     formf        :      0.01s CPU      0.02s WALL (      51 calls)
     move_electro :   1849.27s CPU   1871.38s WALL (      50 calls)
     gram         :    285.82s CPU    286.69s WALL (   26509 calls)
     strucf       :      0.00s CPU      0.00s WALL (      51 calls)
     calbec       :     64.35s CPU     64.66s WALL (   91632 calls)

     Called by move_electrons:
     rhoofr       :    537.71s CPU    544.94s WALL (   60119 calls)
     vofrho       :    433.94s CPU    439.71s WALL (   60119 calls)
     dforce       :    295.86s CPU    300.49s WALL ( 1265200 calls)
     calphi       :      0.18s CPU      0.20s WALL (   12244 calls)
     nlfl         :      0.01s CPU      0.01s WALL (      50 calls)

     Small boxes:

     Low-level routines:
     prefor       :      0.23s CPU      0.22s WALL (   12345 calls)
     nlfq         :      0.16s CPU      0.17s WALL (      50 calls)
     nlsm1        :     64.24s CPU     64.53s WALL (   91632 calls)
     nlsm2        :      0.23s CPU      0.24s WALL (     100 calls)
     fft          :    114.72s CPU    116.68s WALL (  781547 calls)
     ffts         :     19.39s CPU     19.42s WALL (  120238 calls)
     fftw         :    497.62s CPU    505.57s WALL ( 4935160 calls)
     fft_scatter  :    388.26s CPU    392.44s WALL ( 5836945 calls)
     betagx       :    116.04s CPU    116.76s WALL (       2 calls)
     qradx        :      0.00s CPU      0.00s WALL (       2 calls)
     gram         :    285.82s CPU    286.69s WALL (   26509 calls)
     nlinit       :      3.58s CPU      3.70s WALL (       1 calls)
     init_dim     :      0.01s CPU      0.05s WALL (       1 calls)
     newnlinit    :    116.72s CPU    117.42s WALL (      51 calls)
     from_scratch :      0.02s CPU      0.04s WALL (       1 calls)
     runcg_uspp   :   1849.27s CPU   1871.36s WALL (      50 calls)
     inner_loop   :    827.98s CPU    840.92s WALL (   12244 calls)
     rotate       :     47.21s CPU     47.27s WALL (   60119 calls)
     calcmt       :      1.82s CPU      1.86s WALL (   24438 calls)
     pc2          :     32.71s CPU     32.84s WALL (   36582 calls)
     pcdaga2      :     79.28s CPU     79.43s WALL (   12194 calls)
     xminus1      :      0.10s CPU      0.10s WALL (   24388 calls)
     emass_p_tpa  :      0.00s CPU      0.00s WALL (      50 calls)


     CP           : 32m50.83s CPU    33m14.85s WALL


   This run was terminated on:  10:22:14  26Jul2014

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=

-- 
Thanks
Ravi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140727/bbc3e49d/attachment.html>


More information about the users mailing list