<div dir="ltr"><br clear="all"><div>Dear Quantum espresso users,</div><div><br></div><div>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"</div>
<div>The code I am using is </div><div><br></div><div><div>&control</div><div>  calculation='cp'</div><div>  tstress=.True.,</div><div>    restart_mode='from_scratch',</div><div>  prefix='nio',</div>
<div>Â pseudo_dir = '/home/ras256us/calc/pspot',</div><div>Â Â outdir = '/home/ras256us/calc/pspot/temp',</div><div>Â ndr=93, ndw=94,</div><div>/</div><div><br></div><div>&system</div><div>Â Â ibrav=0,</div>
<div>Â Â celldm(1)= 6.65,</div><div>Â Â nat= 8,</div><div>Â Â ntyp=1,</div><div>Â Â nspin = 2, Â </div><div>Â Â starting_magnetization(1)=0.5,</div><div>Â Â tot_magnetization=0.01,</div><div>Â Â ecutwfc=30.0,</div><div>Â Â ecutrho=120.0,</div>
<div>Â Â input_dft='pbe'</div><div>Â Â occupations ='ensemble',</div><div>Â Â smearing ='cs',</div><div>Â Â degauss = 0.01,</div><div>Â Â /</div><div>&electrons</div><div>Â Â mixing_beta = 0.3,</div>
<div>Â Â conv_thr = 1.0d-8,</div><div>Â Â orthogonalization = 'Gram-Schmidt',</div><div>Â Â electron_dynamics='cg'</div><div>Â Â Â Â Â Â Â startingwfc = 'random',</div><div>Â Â Â Â Â Â Â ampre = 0.02,</div>
<div>Â Â Â Â Â Â Â tcg = .true.,</div><div>Â Â Â Â Â Â Â passop= 0.3,</div><div>Â Â Â Â Â Â Â maxiter = 250,</div><div>Â Â Â Â Â Â Â emass_cutoff = 3.00,</div><div>Â Â Â Â Â Â Â conv_thr=1.d-6</div><div>Â Â Â Â Â Â Â n_inner = 2,</div>
<div>Â Â Â Â Â Â Â lambda_cold = 0.03,</div><div>Â Â Â Â Â Â Â niter_cold_restart = 2,</div><div>/</div><div>&IONS</div><div>Â Â Â Â Â Â ion_dynamics = 'none',</div><div>Â Â Â Â Â Â tranp(1) = .TRUE.,</div><div>
       amprp(1) = 0.01</div><div>      /<br></div><div><br></div><div>&CELL</div><div>/</div><div>ATOMIC_SPECIES</div><div>Ni  1.0  Ni.pz-hgh.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>Ni  0.d0  0.d0  0.d0</div>
<div>Ni  0.5d0 0.5d0 0.d0</div><div>Ni  0.5d0 0.d0  0.5d0</div><div>Ni  0.d0  0.5d0 0.5d0</div><div>Ni  0.5d0 0.d0  0.d0</div><div>Ni  0.d0  0.5d0 0.d0</div><div>Ni  0.d0  0.d0  0.5d0</div><div>Ni  0.5d0 0.5d0 0.5d0</div>
<div>K_POINTS {automatic}</div><div>2 2 2 0 0 0</div><div>CELL_PARAMETERS</div><div>1.0 1.0 0.0</div><div>1.0 0.0 1.0</div><div>0.0 1.0 1.0</div></div><div><br></div><div>The output is </div><div><div><br></div><div>   Program CP v.5.1 starts on 26Jul2014 at  9:49: 0 </div>
<div><br></div><div>Â Â Â This program is part of the open-source Quantum ESPRESSO suite</div><div>Â Â Â for quantum simulation of materials; please cite</div><div>Â Â Â Â Â "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div>     URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div>   in publications or presentations arising from this work. More details at</div><div>   <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div>
<div><br></div><div>   Parallel version (MPI), running on   16 processors</div><div>   R & G space division:  proc/nbgrp/npool/nimage =    16</div><div>   Waiting for input...</div><div>   Reading input from standard input</div>
<div>   Message from routine  system_checkin   :</div><div>   degauss is not used in CP </div><div>   Message from routine  system_checkin   :</div><div>   starting_magnetization is not used in CP </div><div>
Warning: card K_POINTS {AUTOMATIC} ignored</div><div>Warning: card 2 2 2 0 0 0 ignored</div><div>Â Â Â Message from routine read_cards :</div><div>Â Â Â DEPRECATED: no units specified in CELL_PARAMETERS card</div><div><br></div>
<div>  Job Title: MD Simulation</div><div><br></div><div>   IMPORTANT: XC functional enforced from input :</div><div>   Exchange-correlation    = PBE ( 1  4  3  4 0)</div><div>   Any further DFT definition will be discarded</div>
<div>Â Â Â Please, verify this is what you really want</div><div><br></div><div><br></div><div><br></div><div>Â Â Atomic Pseudopotentials Parameters</div><div>Â Â ----------------------------------</div><div><br></div><div>Â Â Reading pseudopotential for specie # Â 1 from file :</div>
<div>Â Â /home/ras256us/calc/pspot/Ni.pz-hgh.UPF</div><div>Â Â file type is UPF v.2</div><div><br></div><div><br></div><div>Â Â Main Simulation Parameters (from input)</div><div>Â Â ---------------------------------------</div>
<div>  Restart Mode    =    -1  from_scratch   </div><div>  Number of MD Steps =    50</div><div>  Print out every      10 MD Steps</div><div>  Reads from unit   =    93</div><div>  Writes to unit   =    94</div>
<div>  MD Simulation time step       =    1.00</div><div>  Electronic fictitious mass (emass) =   400.00</div><div>  emass cut-off            =    3.00</div><div><br></div><div>  Simulation Cell Parameters (from input)</div>
<div>  external pressure    =       0.00 [KBar]</div><div>  wmass (calculated)    =     1108.18 [AU]</div><div>  initial cell from CELL_PARAMETERS card</div><div>    1.00000000   1.00000000   0.00000000</div>
<div>    1.00000000   0.00000000   1.00000000</div><div>    0.00000000   1.00000000   1.00000000</div><div>  ibrav =   0</div><div>  alat  =   6.65000000</div><div>  a1   =   6.65000000   6.65000000   0.00000000</div>
<div>Â Â a2 Â Â = Â Â 6.65000000 Â Â 0.00000000 Â Â 6.65000000</div><div>Â Â a3 Â Â = Â Â 0.00000000 Â Â 6.65000000 Â Â 6.65000000</div><div>Â </div><div>Â Â b1 Â Â = Â Â 0.07518797 Â Â 0.07518797 Â -0.07518797</div><div>Â Â b2 Â Â = Â Â 0.07518797 Â -0.07518797 Â Â 0.07518797</div>
<div>Â Â b3 Â Â = Â Â -0.07518797 Â Â 0.07518797 Â Â 0.07518797</div><div>Â Â omega = Â Â 588.15925000</div><div><br></div><div>Â Â ========================================</div><div>Â Â | Â CONJUGATE GRADIENT Â Â Â Â Â Â Â Â Â |</div>
<div>  ========================================</div><div>  | iterations  =      250     |</div><div>  | conv_thr   = 0.00000100000 a.u.   |</div><div>  | passop    =    0.30000 a.u.   |</div><div>
  | niter_cg_restart =  20    |</div><div>  ========================================</div><div>   ensemble-DFT calculation   =   T</div><div>   grand-canonical calculation  =   F</div><div><br></div><div>  =====================================</div>
<div>  |    ensemble-DFT parameters    |</div><div>  =====================================</div><div>  | ninner    =     2      |</div><div>  | etemp     =  0.01000 a.u.   |</div><div>  | ismear    =     5      |</div>
<div>Â Â | fermi energy = Â 0.00000 a.u. Â Â |</div><div>Â Â =====================================</div><div>Â Full inner-cycle every: Â Â Â Â Â Â 2 Â Iterations</div><div>Â With step : Â 3.000000000000000E-002</div><div><br></div>
<div>Â Â Energy Cut-offs</div><div>Â Â ---------------</div><div>Â Â Ecutwfc = Â 30.0 Ry, Â Â Â Ecutrho = Â 120.0 Ry, Â Â Â Ecuts = Â 120.0 Ry</div><div>Â Â Gcutwfc = Â Â 5.8 Â Â , Â Â Gcutrho = Â 11.6 Â Â Â Â Â Gcuts = Â 11.6</div>
<div>  NOTA BENE: refg, mmx =  0.050000  4800</div><div>  Orthog. with Gram-Schmidt</div><div>  Electron dynamics with conjugate gradient</div><div>  Electron dynamics : the temperature is not controlled</div><div>  initial random displacement of el. coordinates with  amplitude=  0.020000</div>
<div><br></div><div>  Electronic states</div><div>  -----------------</div><div>  Local Spin Density calculation</div><div>  Number of Electron =   79</div><div>  Spins up  =   40, occupations: </div><div>  1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div>
<div>Â Â 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div><div>Â Â 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div><div>Â Â 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div><div>Â Â Spins down = Â Â 39, occupations:Â </div>
<div>Â Â 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97</div><div>Â Â 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97</div><div>Â Â 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97</div><div>Â Â 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97</div>
<div><br></div><div>  WARNING: system charge =   1.000000</div><div><br></div><div><br></div><div>  Exchange and correlations functionals</div><div>  -------------------------------------</div><div>   Exchange-correlation    = PBE ( 1  4  3  4 0)</div>
<div><br></div><div><br></div><div>  Ions Simulation Parameters</div><div>  --------------------------</div><div>  Ions are allowed to move</div><div>  Ions dynamics with newton equations</div><div>  the temperature is computed for   24 degrees of freedom</div>
<div>  ion dynamics with fricp =  0.0000 and greasp =  1.0000</div><div>  Ionic position (from input)</div><div>  sorted by specie, and converted to real a.u. coordinates</div><div>  Species  1 atoms =   8 mass =    1822.89 (a.u.),     1.00 (amu) rcmax =  0.50 (a.u.)</div>
<div>Â Â Â Â 0.000000 Â Â 0.000000 Â Â 0.000000</div><div>Â Â Â Â 6.650000 Â Â 3.325000 Â Â 3.325000</div><div>Â Â Â Â 3.325000 Â Â 6.650000 Â Â 3.325000</div><div>Â Â Â Â 3.325000 Â Â 3.325000 Â Â 6.650000</div><div>Â Â Â Â 3.325000 Â Â 3.325000 Â Â 0.000000</div>
<div>Â Â Â Â 3.325000 Â Â 0.000000 Â Â 3.325000</div><div>Â Â Â Â 0.000000 Â Â 3.325000 Â Â 3.325000</div><div>Â Â Â Â 6.650000 Â Â 6.650000 Â Â 6.650000</div><div>Â Â Ionic position read from input file</div><div><br></div>
<div>  All atoms are allowed to move</div><div>  Ionic temperature control via nose thermostat</div><div><br></div><div><br></div><div>  ion dynamics with nose` temperature control:</div><div>  temperature required    =  300.00000 (kelvin) </div>
<div>  NH chain length      =  1</div><div>  active degrees of freedom =  24</div><div>  time steps per nose osc.  =  689</div><div><br></div><div><br></div><div>  nose` frequency(es)    =    60.000</div><div>
<br></div><div><br></div><div>  the requested type of NH chains is   0</div><div>  total number of thermostats used   1 0 0</div><div>  ionic degrees of freedom for each chain  24</div><div><br></div><div><br></div>
<div>  nose` mass(es) for chain   1 =   548.394</div><div><br></div><div><br></div><div>  atom i (in sorted order) is assigned to this thermostat :</div><div>  1  1  1  1  1  1  1  1</div><div><br></div><div>
<br></div><div>Â Â Cell Dynamics Parameters (from STDIN)</div><div>Â Â -------------------------------------</div><div>Â Â internal stress tensor calculated</div><div>Â Â Starting cell generated from CELLDM</div><div>Â Â Volume dynamics with newton equations</div>
<div>  Volume dynamics: the temperature is not controlled</div><div>  Constant PRESSURE Molecular dynamics:</div><div>  External pressure (GPa) =     0.00</div><div>  Volume mass       =   1108.18</div><div>
<br></div><div>Â Â Verbosity: iverbosity = Â 0</div><div><br></div><div><br></div><div><br></div><div>Â Â Simulation dimensions initialization</div><div>Â Â ------------------------------------</div><div><br></div><div>Â Â unit vectors of full simulation cell</div>
<div>Â Â in real space: Â Â Â Â Â Â Â Â Â Â Â Â in reciprocal space (units 2pi/alat):</div><div>Â Â 1 Â Â 6.6500 Â Â 6.6500 Â Â 0.0000 Â Â Â Â Â Â Â 0.5000 Â Â 0.5000 Â -0.5000</div><div>Â Â 2 Â Â 6.6500 Â Â 0.0000 Â Â 6.6500 Â Â Â Â Â Â Â 0.5000 Â -0.5000 Â Â 0.5000</div>
<div>  3   0.0000   6.6500   6.6500       -0.5000   0.5000   0.5000</div><div> </div><div>   Parallelization info</div><div>   --------------------</div><div>   sticks:  dense  smooth   PW   G-vecs:   dense  smooth    PW</div>
<div>   Min      46    46    9          818    818    99</div><div>   Max      50    50   12          820    820   106</div><div>   Sum     745   745   187         13107   13107   1639</div>
<div>   Tot     373   373   94</div><div> </div><div> </div><div>  Real Mesh</div><div>  ---------</div><div>  Global Dimensions  Local  Dimensions  Processor Grid</div><div>  .X.  .Y.  .Z.   .X.  .Y.  .Z.   .X.  .Y.  .Z.</div>
<div>Â Â 36 Â Â 36 Â Â 36 Â Â Â 36 Â Â 36 Â Â 3 Â Â Â 1 Â Â 1 Â Â 16</div><div>Â Â Array leading dimensions ( nr1x, nr2x, nr3x ) Â = Â Â 36 Â Â 36 Â Â 36</div><div>Â Â Local number of cell to store the grid ( nrxx ) = Â Â Â 3888</div>
<div>Â Â Number of x-y planes for each processors:Â </div><div>Â Â nr3l = Â Â 3 Â Â 3 Â Â 3 Â Â 3 Â Â 2 Â Â 2 Â Â 2 Â Â 2 Â Â 2 Â Â 2</div><div>Â Â nr3l = Â Â 2 Â Â 2 Â Â 2 Â Â 2 Â Â 2 Â Â 2</div><div>Â </div><div>Â Â Smooth Real Mesh</div><div>
  ----------------</div><div>  Global Dimensions  Local  Dimensions  Processor Grid</div><div>  .X.  .Y.  .Z.   .X.  .Y.  .Z.   .X.  .Y.  .Z.</div><div>  36   36   36    36   36   3    1   1   16</div>
<div>Â Â Array leading dimensions ( nr1x, nr2x, nr3x ) Â = Â Â 36 Â Â 36 Â Â 36</div><div>Â Â Local number of cell to store the grid ( nrxx ) = Â Â Â 3888</div><div>Â Â Number of x-y planes for each processors:Â </div><div>Â Â nr3sl = Â Â 3 Â Â 3 Â Â 3 Â Â 3 Â Â 2 Â Â 2 Â Â 2 Â Â 2 Â Â 2 Â Â 2</div>
<div>  nr3sl =   2   2   2   2   2   2</div><div> </div><div>  Reciprocal Space Mesh</div><div>  ---------------------</div><div>  Large Mesh</div><div>   Global(ngm_g)   MinLocal    MaxLocal    Average</div>
<div>      6554       409       410     409.62</div><div>  Smooth Mesh</div><div>   Global(ngms_g)  MinLocal    MaxLocal    Average</div><div>      6554       409       410     409.62</div>
<div>  Wave function Mesh</div><div>   Global(ngw_g)   MinLocal    MaxLocal    Average</div><div>      820       50       53      51.25</div><div><br></div><div><br></div><div>  System geometry initialization</div>
<div>  ------------------------------</div><div><br></div><div>  Matrix Multiplication Performances</div><div>  ortho mmul, time for parallel driver    =  0.00002 with   1 procs</div><div><br></div><div>  Constraints matrixes will be distributed block like on</div>
<div>Â Â ortho sub-group = Â Â 1* Â 1 procs</div><div><br></div><div><br></div><div><br></div><div>Â Â Pseudopotentials initialization</div><div>Â Â -------------------------------</div><div><br></div><div><br></div><div>Â Â Common initialization</div>
<div><br></div><div>Â Â Specie: Â Â 1</div><div>Â Â 1 Â indv= Â 1 Â ang. mom= Â 0</div><div>Â Â 2 Â indv= Â 2 Â ang. mom= Â 0</div><div>Â Â 3 Â indv= Â 3 Â ang. mom= Â 0</div><div>Â Â 4 Â indv= Â 4 Â ang. mom= Â 1</div><div>Â Â 5 Â indv= Â 4 Â ang. mom= Â 1</div>
<div>Â Â 6 Â indv= Â 4 Â ang. mom= Â 1</div><div>Â Â 7 Â indv= Â 5 Â ang. mom= Â 1</div><div>Â Â 8 Â indv= Â 5 Â ang. mom= Â 1</div><div>Â Â 9 Â indv= Â 5 Â ang. mom= Â 1</div><div>Â 10 Â indv= Â 6 Â ang. mom= Â 2</div><div>Â 11 Â indv= Â 6 Â ang. mom= Â 2</div>
<div> 12  indv=  6  ang. mom=  2</div><div> 13  indv=  6  ang. mom=  2</div><div> 14  indv=  6  ang. mom=  2</div><div> </div><div>            dion </div><div>  0.9049  -0.2991  0.1866  0.0000  0.0000  0.0000</div>
<div>Â -0.2991 Â 0.7722 Â -0.4817 Â 0.0000 Â 0.0000 Â 0.0000</div><div>Â Â 0.1866 Â -0.4817 Â 0.7646 Â 0.0000 Â 0.0000 Â 0.0000</div><div>Â Â 0.0000 Â 0.0000 Â 0.0000 Â 0.4356 Â -0.0408 Â 0.0000</div><div>Â Â 0.0000 Â 0.0000 Â 0.0000 Â -0.0408 Â 0.0966 Â 0.0000</div>
<div>Â Â 0.0000 Â 0.0000 Â 0.0000 Â 0.0000 Â 0.0000 Â -2.9021</div><div>Â </div><div>Â Â Short Legend and Physical Units in the Output</div><div>Â Â ---------------------------------------------</div><div>Â Â NFI Â Â [int] Â Â Â Â Â - step index</div>
<div>Â Â EKINC Â [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics</div><div>Â Â TEMPH Â [K] Â Â Â Â Â Â - Temperature of the fictitious cell dynamics</div><div>Â Â TEMP Â [K] Â Â Â Â Â Â - Ionic temperature</div>
<div>Â Â ETOT Â [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)</div><div>Â Â ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )</div><div>Â Â ECONS Â [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell</div>
<div>Â Â ECONT Â [HARTREE A.U.] - Constant of motion for the CP lagrangian</div><div>Â </div><div><br></div><div><br></div><div>Â Â Wave Initialization: random initial wave-functions</div><div>Â Â Occupation number from init</div>
<div>Â Â spin = Â 1 nbnd = Â Â 40</div><div>Â Â 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div><div>Â Â 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div><div>Â Â 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div>
<div>Â Â 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div><div>Â Â spin = Â 2 nbnd = Â Â 40</div><div>Â Â 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97</div><div>Â Â 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97</div>
<div>Â Â 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97</div><div>Â Â 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97</div><div><br></div><div>Â Â formf: eself= Â 638.30765</div><div>Â Â formf: Â Â vps(g=0)= Â 0.0187247 Â Â rhops(g=0)= Â -0.0163054</div>
<div>Â Â formf: sum_g vps(g)= Â 4.1687037 sum_g rhops(g)= Â -7.1791382</div><div>Â Â Delta V(G=0): Â 0.106828Ry, Â Â 2.906937eV</div><div><br></div><div>Â Â formf: eself= Â 638.30765</div><div>Â Â formf: Â Â vps(g=0)= Â 0.0187247 Â Â rhops(g=0)= Â -0.0163054</div>
<div>  formf: sum_g vps(g)=  4.1687037 sum_g rhops(g)=  -7.1791382</div><div>  Delta V(G=0):  0.106828Ry,   2.906937eV</div><div> PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES</div><div> cg_sub: missed minimum, case 1, iteration      42</div>
<div> cg_sub: missed minimum, case 3, iteration      55</div><div> cg_sub: missed minimum, case 3, iteration     139</div><div> cg_sub: missed minimum, case 1, iteration     226</div><div> </div><div> nfi   ekinc  temph  tempp      etot     enthal      econs      econt   vnhh  xnhh0   vnhp  xnhp0</div>
<div> </div><div>    nfi  tempp       E -T.S-mu.nbsp     +K_p #Iter</div><div>Step   1    0  -225.431979  -225.428183  -225.428183  250</div><div> cg_sub: missed minimum, case 1, iteration      34</div>
<div> cg_sub: missed minimum, case 3, iteration      47</div><div> cg_sub: missed minimum, case 1, iteration      78</div><div> cg_sub: missed minimum, case 1, iteration      83</div><div> cg_sub: missed minimum, case 1, iteration      84</div>
<div> cg_sub: missed minimum, case 1, iteration      85</div><div> cg_sub: missed minimum, case 1, iteration      89</div><div> cg_sub: missed minimum, case 1, iteration      91</div><div> cg_sub: missed minimum, case 2, iteration      93</div>
<div> cg_sub: missed minimum, case 1, iteration      95</div><div> cg_sub: missed minimum, case 2, iteration      97</div><div> cg_sub: missed minimum, case 1, iteration      99</div><div> cg_sub: missed minimum, case 1, iteration     103</div>
<div> cg_sub: missed minimum, case 1, iteration     105</div><div> cg_sub: missed minimum, case 1, iteration     109</div><div> cg_sub: missed minimum, case 1, iteration     111</div><div> cg_sub: missed minimum, case 1, iteration     113</div>
<div> cg_sub: missed minimum, case 1, iteration     115</div><div> cg_sub: missed minimum, case 2, iteration     117</div><div> cg_sub: missed minimum, case 3, iteration     127</div><div> cg_sub: missed minimum, case 1, iteration     156</div>
<div> cg_sub: missed minimum, case 3, iteration     199</div><div>Step   2    0  -225.473205  -225.469485  -225.469485  250</div><div> cg_sub: missed minimum, case 3, iteration      11</div><div> cg_sub: missed minimum, case 1, iteration      90</div>
<div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     158</div><div> cg_sub: missed minimum, case 3, iteration     167</div><div> cg_sub: missed minimum, case 3, iteration     239</div>
<div>Step   3    0  -225.837698  -225.836593  -225.836593  250</div><div> cg_sub: missed minimum, case 3, iteration      53</div><div> cg_sub: missed minimum, case 3, iteration     191</div><div>Step   4    0  -225.784387  -225.781008  -225.781008  250</div>
<div> cg_sub: missed minimum, case 3, iteration      3</div><div> cg_sub: missed minimum, case 1, iteration      70</div><div> cg_sub: missed minimum, case 3, iteration      77</div><div> cg_sub: missed minimum, case 3, iteration     131</div>
<div> cg_sub: missed minimum, case 1, iteration     166</div><div> cg_sub: missed minimum, case 1, iteration     173</div><div> cg_sub: missed minimum, case 1, iteration     175</div><div> cg_sub: missed minimum, case 2, iteration     177</div>
<div> cg_sub: missed minimum, case 2, iteration     179</div><div> cg_sub: missed minimum, case 1, iteration     181</div><div> cg_sub: missed minimum, case 1, iteration     183</div><div> cg_sub: missed minimum, case 1, iteration     185</div>
<div> cg_sub: missed minimum, case 1, iteration     187</div><div> cg_sub: missed minimum, case 2, iteration     189</div><div> cg_sub: missed minimum, case 1, iteration     191</div><div> cg_sub: missed minimum, case 1, iteration     193</div>
<div> cg_sub: missed minimum, case 3, iteration     195</div><div> cg_sub: missed minimum, case 1, iteration     240</div><div> cg_sub: missed minimum, case 1, iteration     248</div><div>Step   5    0  -226.027351  -226.024440  -226.024440  250</div>
<div> cg_sub: missed minimum, case 3, iteration      3</div><div> cg_sub: missed minimum, case 1, iteration      38</div><div> cg_sub: missed minimum, case 1, iteration      44</div><div> cg_sub: missed minimum, case 1, iteration      50</div>
<div> cg_sub: missed minimum, case 1, iteration      56</div><div> cg_sub: missed minimum, case 1, iteration     100</div><div> cg_sub: missed minimum, case 3, iteration     107</div><div> cg_sub: missed minimum, case 1, iteration     140</div>
<div> cg_sub: missed minimum, case 3, iteration     153</div><div> cg_sub: missed minimum, case 1, iteration     186</div><div>Step   6    0  -226.358449  -226.356649  -226.356649  250</div><div> cg_sub: missed minimum, case 1, iteration      2</div>
<div> cg_sub: missed minimum, case 1, iteration      26</div><div> cg_sub: missed minimum, case 1, iteration      45</div><div> cg_sub: missed minimum, case 1, iteration      47</div><div> cg_sub: missed minimum, case 1, iteration      49</div>
<div> cg_sub: missed minimum, case 1, iteration      80</div><div> cg_sub: missed minimum, case 1, iteration      86</div><div> cg_sub: missed minimum, case 1, iteration      91</div><div> cg_sub: missed minimum, case 1, iteration      93</div>
<div> cg_sub: missed minimum, case 1, iteration     120</div><div> cg_sub: missed minimum, case 3, iteration     133</div><div> cg_sub: missed minimum, case 3, iteration     173</div><div> cg_sub: missed minimum, case 1, iteration     216</div>
<div> cg_sub: missed minimum, case 1, iteration     246</div><div>Step   7    0  -226.863404  -226.862959  -226.862959  250</div><div> cg_sub: missed minimum, case 3, iteration      10</div><div> cg_sub: missed minimum, case 1, iteration      98</div>
<div> cg_sub: missed minimum, case 1, iteration     130</div><div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     166</div><div> cg_sub: missed minimum, case 3, iteration     173</div>
<div> cg_sub: missed minimum, case 3, iteration     235</div><div> cg_sub: missed minimum, case 1, iteration     245</div><div>Step   8    0  -228.017386  -228.018966  -228.018966  250</div><div>Step   9    0  -227.923587  -227.925368  -227.925368  250</div>
<div>NOTE: eigenvalues are not computed without ortho</div><div>Occupations  :</div><div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000099 1.000297 0.411547</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000065 1.005168 0.582824</div>
<div> </div><div>    nfi  tempp       E -T.S-mu.nbsp     +K_p #Iter</div><div>Step   10    0  -228.699764  -228.702284  -228.702284  250</div><div> cg_sub: missed minimum, case 1, iteration     222</div>
<div>Step   11    0  -229.338033  -229.340696  -229.340696  250</div><div>Step   12    0  -229.988377  -229.990986  -229.990986  250</div><div>Step   13    0  -230.663079  -230.665310  -230.665310  250</div>
<div> cg_sub: missed minimum, case 1, iteration     177</div><div> cg_sub: missed minimum, case 1, iteration     237</div><div>Step   14    0  -231.403147  -231.404599  -231.404598  250</div><div> cg_sub: missed minimum, case 1, iteration      48</div>
<div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     175</div><div> cg_sub: missed minimum, case 1, iteration     236</div><div>Step   15    0  -232.257622  -232.258164  -232.258163  250</div>
<div> cg_sub: missed minimum, case 1, iteration     110</div><div> cg_sub: missed minimum, case 1, iteration     119</div><div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     128</div>
<div> cg_sub: missed minimum, case 1, iteration     130</div><div> cg_sub: missed minimum, case 2, iteration     131</div><div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     133</div>
<div> cg_sub: missed minimum, case 1, iteration     134</div><div> cg_sub: missed minimum, case 1, iteration     135</div><div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     137</div>
<div> cg_sub: missed minimum, case 1, iteration     138</div><div> cg_sub: missed minimum, case 1, iteration     139</div><div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     141</div>
<div> cg_sub: missed minimum, case 1, iteration     142</div><div> cg_sub: missed minimum, case 1, iteration     143</div><div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     145</div>
<div> cg_sub: missed minimum, case 1, iteration     146</div><div> cg_sub: missed minimum, case 1, iteration     147</div><div> cg_sub: missed minimum, case 1, iteration     148</div><div> cg_sub: missed minimum, case 1, iteration     149</div>
<div> cg_sub: missed minimum, case 1, iteration     150</div><div> cg_sub: missed minimum, case 1, iteration     151</div><div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     153</div>
<div> cg_sub: missed minimum, case 1, iteration     154</div><div> cg_sub: missed minimum, case 1, iteration     155</div><div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     157</div>
<div> cg_sub: missed minimum, case 1, iteration     158</div><div> cg_sub: missed minimum, case 1, iteration     159</div><div> cg_sub: missed minimum, case 1, iteration     160</div><div> cg_sub: missed minimum, case 1, iteration     161</div>
<div> cg_sub: missed minimum, case 1, iteration     162</div><div> cg_sub: missed minimum, case 1, iteration     163</div><div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     165</div>
<div> cg_sub: missed minimum, case 1, iteration     166</div><div> cg_sub: missed minimum, case 1, iteration     167</div><div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 1, iteration     169</div>
<div> cg_sub: missed minimum, case 1, iteration     170</div><div> cg_sub: missed minimum, case 1, iteration     171</div><div> cg_sub: missed minimum, case 1, iteration     172</div><div> cg_sub: missed minimum, case 1, iteration     173</div>
<div> cg_sub: missed minimum, case 1, iteration     174</div><div> cg_sub: missed minimum, case 1, iteration     175</div><div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     177</div>
<div> cg_sub: missed minimum, case 1, iteration     178</div><div> cg_sub: missed minimum, case 1, iteration     179</div><div> cg_sub: missed minimum, case 1, iteration     180</div><div> cg_sub: missed minimum, case 1, iteration     181</div>
<div> cg_sub: missed minimum, case 1, iteration     182</div><div> cg_sub: missed minimum, case 1, iteration     183</div><div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     185</div>
<div> cg_sub: missed minimum, case 1, iteration     186</div><div> cg_sub: missed minimum, case 1, iteration     187</div><div> cg_sub: missed minimum, case 1, iteration     188</div><div> cg_sub: missed minimum, case 1, iteration     189</div>
<div> cg_sub: missed minimum, case 1, iteration     190</div><div> cg_sub: missed minimum, case 1, iteration     191</div><div> cg_sub: missed minimum, case 1, iteration     192</div><div> cg_sub: missed minimum, case 1, iteration     193</div>
<div> cg_sub: missed minimum, case 1, iteration     194</div><div> cg_sub: missed minimum, case 1, iteration     195</div><div> cg_sub: missed minimum, case 1, iteration     196</div><div> cg_sub: missed minimum, case 1, iteration     197</div>
<div> cg_sub: missed minimum, case 1, iteration     198</div><div> cg_sub: missed minimum, case 1, iteration     199</div><div> cg_sub: missed minimum, case 1, iteration     200</div><div> cg_sub: missed minimum, case 1, iteration     201</div>
<div> cg_sub: missed minimum, case 1, iteration     202</div><div> cg_sub: missed minimum, case 1, iteration     203</div><div> cg_sub: missed minimum, case 1, iteration     204</div><div> cg_sub: missed minimum, case 1, iteration     205</div>
<div> cg_sub: missed minimum, case 1, iteration     206</div><div> cg_sub: missed minimum, case 1, iteration     207</div><div> cg_sub: missed minimum, case 1, iteration     208</div><div> cg_sub: missed minimum, case 1, iteration     209</div>
<div> cg_sub: missed minimum, case 1, iteration     210</div><div> cg_sub: missed minimum, case 1, iteration     211</div><div> cg_sub: missed minimum, case 1, iteration     212</div><div> cg_sub: missed minimum, case 1, iteration     213</div>
<div> cg_sub: missed minimum, case 1, iteration     214</div><div> cg_sub: missed minimum, case 1, iteration     215</div><div> cg_sub: missed minimum, case 1, iteration     216</div><div> cg_sub: missed minimum, case 1, iteration     217</div>
<div> cg_sub: missed minimum, case 1, iteration     218</div><div> cg_sub: missed minimum, case 1, iteration     219</div><div> cg_sub: missed minimum, case 1, iteration     220</div><div> cg_sub: missed minimum, case 1, iteration     221</div>
<div> cg_sub: missed minimum, case 1, iteration     222</div><div> cg_sub: missed minimum, case 1, iteration     223</div><div> cg_sub: missed minimum, case 1, iteration     224</div><div> cg_sub: missed minimum, case 1, iteration     225</div>
<div> cg_sub: missed minimum, case 1, iteration     226</div><div> cg_sub: missed minimum, case 1, iteration     227</div><div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     229</div>
<div> cg_sub: missed minimum, case 1, iteration     230</div><div> cg_sub: missed minimum, case 1, iteration     231</div><div> cg_sub: missed minimum, case 1, iteration     232</div><div> cg_sub: missed minimum, case 1, iteration     233</div>
<div> cg_sub: missed minimum, case 1, iteration     234</div><div> cg_sub: missed minimum, case 1, iteration     235</div><div> cg_sub: missed minimum, case 1, iteration     236</div><div> cg_sub: missed minimum, case 1, iteration     237</div>
<div> cg_sub: missed minimum, case 1, iteration     238</div><div> cg_sub: missed minimum, case 1, iteration     239</div><div> cg_sub: missed minimum, case 1, iteration     240</div><div> cg_sub: missed minimum, case 1, iteration     241</div>
<div> cg_sub: missed minimum, case 1, iteration     242</div><div> cg_sub: missed minimum, case 1, iteration     243</div><div> cg_sub: missed minimum, case 1, iteration     244</div><div> cg_sub: missed minimum, case 1, iteration     245</div>
<div> cg_sub: missed minimum, case 1, iteration     246</div><div> cg_sub: missed minimum, case 1, iteration     247</div><div> cg_sub: missed minimum, case 1, iteration     248</div><div> cg_sub: missed minimum, case 1, iteration     249</div>
<div>Step   16    0  -233.235236  -233.234731  -233.234731  250</div><div> cg_sub: missed minimum, case 3, iteration      54</div><div> cg_sub: missed minimum, case 1, iteration      70</div><div> cg_sub: missed minimum, case 1, iteration      79</div>
<div> cg_sub: missed minimum, case 2, iteration      84</div><div> cg_sub: missed minimum, case 1, iteration      85</div><div> cg_sub: missed minimum, case 1, iteration      86</div><div> cg_sub: missed minimum, case 1, iteration      87</div>
<div> cg_sub: missed minimum, case 1, iteration      88</div><div> cg_sub: missed minimum, case 1, iteration      89</div><div> cg_sub: missed minimum, case 1, iteration      90</div><div> cg_sub: missed minimum, case 1, iteration      91</div>
<div> cg_sub: missed minimum, case 1, iteration      92</div><div> cg_sub: missed minimum, case 1, iteration      93</div><div> cg_sub: missed minimum, case 1, iteration      94</div><div> cg_sub: missed minimum, case 1, iteration      95</div>
<div> cg_sub: missed minimum, case 1, iteration      96</div><div> cg_sub: missed minimum, case 1, iteration      97</div><div> cg_sub: missed minimum, case 1, iteration      98</div><div> cg_sub: missed minimum, case 1, iteration      99</div>
<div> cg_sub: missed minimum, case 1, iteration     100</div><div> cg_sub: missed minimum, case 1, iteration     101</div><div> cg_sub: missed minimum, case 1, iteration     102</div><div> cg_sub: missed minimum, case 1, iteration     103</div>
<div> cg_sub: missed minimum, case 1, iteration     104</div><div> cg_sub: missed minimum, case 1, iteration     105</div><div> cg_sub: missed minimum, case 1, iteration     106</div><div> cg_sub: missed minimum, case 1, iteration     107</div>
<div> cg_sub: missed minimum, case 1, iteration     108</div><div> cg_sub: missed minimum, case 1, iteration     109</div><div> cg_sub: missed minimum, case 1, iteration     110</div><div> cg_sub: missed minimum, case 1, iteration     111</div>
<div> cg_sub: missed minimum, case 1, iteration     112</div><div> cg_sub: missed minimum, case 1, iteration     113</div><div> cg_sub: missed minimum, case 1, iteration     114</div><div> cg_sub: missed minimum, case 1, iteration     115</div>
<div> cg_sub: missed minimum, case 1, iteration     116</div><div> cg_sub: missed minimum, case 1, iteration     117</div><div> cg_sub: missed minimum, case 1, iteration     118</div><div> cg_sub: missed minimum, case 1, iteration     119</div>
<div> cg_sub: missed minimum, case 1, iteration     120</div><div> cg_sub: missed minimum, case 1, iteration     121</div><div> cg_sub: missed minimum, case 1, iteration     122</div><div> cg_sub: missed minimum, case 1, iteration     123</div>
<div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     125</div><div> cg_sub: missed minimum, case 1, iteration     126</div><div> cg_sub: missed minimum, case 1, iteration     127</div>
<div> cg_sub: missed minimum, case 1, iteration     128</div><div> cg_sub: missed minimum, case 1, iteration     129</div><div> cg_sub: missed minimum, case 1, iteration     130</div><div> cg_sub: missed minimum, case 1, iteration     131</div>
<div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     133</div><div> cg_sub: missed minimum, case 1, iteration     134</div><div> cg_sub: missed minimum, case 1, iteration     135</div>
<div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     137</div><div> cg_sub: missed minimum, case 1, iteration     138</div><div> cg_sub: missed minimum, case 1, iteration     139</div>
<div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     141</div><div> cg_sub: missed minimum, case 1, iteration     142</div><div> cg_sub: missed minimum, case 1, iteration     143</div>
<div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     145</div><div> cg_sub: missed minimum, case 1, iteration     146</div><div> cg_sub: missed minimum, case 1, iteration     147</div>
<div> cg_sub: missed minimum, case 1, iteration     148</div><div> cg_sub: missed minimum, case 1, iteration     149</div><div> cg_sub: missed minimum, case 1, iteration     150</div><div> cg_sub: missed minimum, case 1, iteration     151</div>
<div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     153</div><div> cg_sub: missed minimum, case 1, iteration     154</div><div> cg_sub: missed minimum, case 1, iteration     155</div>
<div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     157</div><div> cg_sub: missed minimum, case 1, iteration     158</div><div> cg_sub: missed minimum, case 1, iteration     159</div>
<div> cg_sub: missed minimum, case 1, iteration     160</div><div> cg_sub: missed minimum, case 1, iteration     161</div><div> cg_sub: missed minimum, case 1, iteration     162</div><div> cg_sub: missed minimum, case 1, iteration     163</div>
<div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     165</div><div> cg_sub: missed minimum, case 1, iteration     166</div><div> cg_sub: missed minimum, case 1, iteration     167</div>
<div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 1, iteration     169</div><div> cg_sub: missed minimum, case 1, iteration     170</div><div> cg_sub: missed minimum, case 1, iteration     171</div>
<div> cg_sub: missed minimum, case 1, iteration     172</div><div> cg_sub: missed minimum, case 1, iteration     173</div><div> cg_sub: missed minimum, case 1, iteration     174</div><div> cg_sub: missed minimum, case 1, iteration     175</div>
<div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     177</div><div> cg_sub: missed minimum, case 1, iteration     178</div><div> cg_sub: missed minimum, case 1, iteration     179</div>
<div> cg_sub: missed minimum, case 1, iteration     180</div><div> cg_sub: missed minimum, case 1, iteration     181</div><div> cg_sub: missed minimum, case 1, iteration     182</div><div> cg_sub: missed minimum, case 1, iteration     183</div>
<div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     185</div><div> cg_sub: missed minimum, case 1, iteration     186</div><div> cg_sub: missed minimum, case 1, iteration     187</div>
<div> cg_sub: missed minimum, case 1, iteration     188</div><div> cg_sub: missed minimum, case 1, iteration     189</div><div> cg_sub: missed minimum, case 1, iteration     190</div><div> cg_sub: missed minimum, case 1, iteration     191</div>
<div> cg_sub: missed minimum, case 1, iteration     192</div><div> cg_sub: missed minimum, case 1, iteration     193</div><div> cg_sub: missed minimum, case 1, iteration     194</div><div> cg_sub: missed minimum, case 1, iteration     195</div>
<div> cg_sub: missed minimum, case 1, iteration     196</div><div> cg_sub: missed minimum, case 1, iteration     197</div><div> cg_sub: missed minimum, case 1, iteration     198</div><div> cg_sub: missed minimum, case 1, iteration     199</div>
<div> cg_sub: missed minimum, case 1, iteration     200</div><div> cg_sub: missed minimum, case 1, iteration     201</div><div> cg_sub: missed minimum, case 1, iteration     202</div><div> cg_sub: missed minimum, case 1, iteration     203</div>
<div> cg_sub: missed minimum, case 1, iteration     204</div><div> cg_sub: missed minimum, case 1, iteration     205</div><div> cg_sub: missed minimum, case 1, iteration     206</div><div> cg_sub: missed minimum, case 1, iteration     207</div>
<div> cg_sub: missed minimum, case 1, iteration     208</div><div> cg_sub: missed minimum, case 1, iteration     209</div><div> cg_sub: missed minimum, case 1, iteration     210</div><div> cg_sub: missed minimum, case 1, iteration     211</div>
<div> cg_sub: missed minimum, case 1, iteration     212</div><div> cg_sub: missed minimum, case 1, iteration     213</div><div> cg_sub: missed minimum, case 1, iteration     214</div><div> cg_sub: missed minimum, case 1, iteration     215</div>
<div> cg_sub: missed minimum, case 1, iteration     216</div><div> cg_sub: missed minimum, case 1, iteration     217</div><div> cg_sub: missed minimum, case 1, iteration     218</div><div> cg_sub: missed minimum, case 1, iteration     219</div>
<div> cg_sub: missed minimum, case 1, iteration     220</div><div> cg_sub: missed minimum, case 1, iteration     221</div><div> cg_sub: missed minimum, case 1, iteration     222</div><div> cg_sub: missed minimum, case 1, iteration     223</div>
<div> cg_sub: missed minimum, case 1, iteration     224</div><div> cg_sub: missed minimum, case 1, iteration     225</div><div> cg_sub: missed minimum, case 1, iteration     226</div><div> cg_sub: missed minimum, case 1, iteration     227</div>
<div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     229</div><div> cg_sub: missed minimum, case 1, iteration     230</div><div> cg_sub: missed minimum, case 1, iteration     231</div>
<div> cg_sub: missed minimum, case 1, iteration     232</div><div> cg_sub: missed minimum, case 1, iteration     233</div><div> cg_sub: missed minimum, case 1, iteration     234</div><div> cg_sub: missed minimum, case 1, iteration     235</div>
<div> cg_sub: missed minimum, case 1, iteration     236</div><div> cg_sub: missed minimum, case 1, iteration     237</div><div> cg_sub: missed minimum, case 1, iteration     238</div><div> cg_sub: missed minimum, case 1, iteration     239</div>
<div> cg_sub: missed minimum, case 1, iteration     240</div><div> cg_sub: missed minimum, case 1, iteration     241</div><div> cg_sub: missed minimum, case 1, iteration     242</div><div> cg_sub: missed minimum, case 1, iteration     243</div>
<div> cg_sub: missed minimum, case 1, iteration     244</div><div> cg_sub: missed minimum, case 1, iteration     245</div><div> cg_sub: missed minimum, case 1, iteration     246</div><div> cg_sub: missed minimum, case 1, iteration     247</div>
<div> cg_sub: missed minimum, case 1, iteration     248</div><div> cg_sub: missed minimum, case 1, iteration     249</div><div>Step   17    0  -234.398096  -234.396553  -234.396553  250</div><div> cg_sub: missed minimum, case 1, iteration      22</div>
<div> cg_sub: missed minimum, case 1, iteration      23</div><div> cg_sub: missed minimum, case 1, iteration      24</div><div> cg_sub: missed minimum, case 1, iteration      25</div><div> cg_sub: missed minimum, case 1, iteration      26</div>
<div> cg_sub: missed minimum, case 1, iteration      27</div><div> cg_sub: missed minimum, case 1, iteration      28</div><div> cg_sub: missed minimum, case 1, iteration      29</div><div> cg_sub: missed minimum, case 1, iteration      30</div>
<div> cg_sub: missed minimum, case 1, iteration      31</div><div> cg_sub: missed minimum, case 1, iteration      32</div><div> cg_sub: missed minimum, case 1, iteration      33</div><div> cg_sub: missed minimum, case 1, iteration      34</div>
<div> cg_sub: missed minimum, case 1, iteration      35</div><div> cg_sub: missed minimum, case 1, iteration      36</div><div> cg_sub: missed minimum, case 1, iteration      37</div><div> cg_sub: missed minimum, case 1, iteration      38</div>
<div> cg_sub: missed minimum, case 1, iteration      39</div><div> cg_sub: missed minimum, case 1, iteration      40</div><div> cg_sub: missed minimum, case 1, iteration      41</div><div> cg_sub: missed minimum, case 1, iteration      42</div>
<div> cg_sub: missed minimum, case 1, iteration      43</div><div> cg_sub: missed minimum, case 1, iteration      44</div><div> cg_sub: missed minimum, case 1, iteration      45</div><div> cg_sub: missed minimum, case 1, iteration      46</div>
<div> cg_sub: missed minimum, case 1, iteration      47</div><div> cg_sub: missed minimum, case 1, iteration      48</div><div> cg_sub: missed minimum, case 1, iteration      49</div><div> cg_sub: missed minimum, case 1, iteration      50</div>
<div> cg_sub: missed minimum, case 1, iteration      51</div><div> cg_sub: missed minimum, case 1, iteration      52</div><div> cg_sub: missed minimum, case 1, iteration      53</div><div> cg_sub: missed minimum, case 1, iteration      54</div>
<div> cg_sub: missed minimum, case 1, iteration      55</div><div> cg_sub: missed minimum, case 1, iteration      56</div><div> cg_sub: missed minimum, case 1, iteration      57</div><div> cg_sub: missed minimum, case 1, iteration      58</div>
<div> cg_sub: missed minimum, case 1, iteration      59</div><div> cg_sub: missed minimum, case 1, iteration      60</div><div> cg_sub: missed minimum, case 1, iteration      61</div><div> cg_sub: missed minimum, case 1, iteration      62</div>
<div> cg_sub: missed minimum, case 1, iteration      63</div><div> cg_sub: missed minimum, case 1, iteration      64</div><div> cg_sub: missed minimum, case 1, iteration      65</div><div> cg_sub: missed minimum, case 1, iteration      66</div>
<div> cg_sub: missed minimum, case 1, iteration      67</div><div> cg_sub: missed minimum, case 1, iteration      68</div><div> cg_sub: missed minimum, case 1, iteration      69</div><div> cg_sub: missed minimum, case 1, iteration      70</div>
<div> cg_sub: missed minimum, case 1, iteration      71</div><div> cg_sub: missed minimum, case 1, iteration      72</div><div> cg_sub: missed minimum, case 1, iteration      73</div><div> cg_sub: missed minimum, case 1, iteration      74</div>
<div> cg_sub: missed minimum, case 1, iteration      75</div><div> cg_sub: missed minimum, case 1, iteration      76</div><div> cg_sub: missed minimum, case 1, iteration      77</div><div> cg_sub: missed minimum, case 1, iteration      78</div>
<div> cg_sub: missed minimum, case 1, iteration      79</div><div> cg_sub: missed minimum, case 1, iteration      80</div><div> cg_sub: missed minimum, case 1, iteration      81</div><div> cg_sub: missed minimum, case 1, iteration      82</div>
<div> cg_sub: missed minimum, case 1, iteration      83</div><div> cg_sub: missed minimum, case 1, iteration      84</div><div> cg_sub: missed minimum, case 1, iteration      85</div><div> cg_sub: missed minimum, case 1, iteration      86</div>
<div> cg_sub: missed minimum, case 1, iteration      87</div><div> cg_sub: missed minimum, case 1, iteration      88</div><div> cg_sub: missed minimum, case 1, iteration      89</div><div> cg_sub: missed minimum, case 1, iteration      90</div>
<div> cg_sub: missed minimum, case 1, iteration      91</div><div> cg_sub: missed minimum, case 1, iteration      92</div><div> cg_sub: missed minimum, case 1, iteration      93</div><div> cg_sub: missed minimum, case 1, iteration      94</div>
<div> cg_sub: missed minimum, case 1, iteration      95</div><div> cg_sub: missed minimum, case 1, iteration      96</div><div> cg_sub: missed minimum, case 1, iteration      97</div><div> cg_sub: missed minimum, case 1, iteration      98</div>
<div> cg_sub: missed minimum, case 1, iteration      99</div><div> cg_sub: missed minimum, case 1, iteration     100</div><div> cg_sub: missed minimum, case 1, iteration     101</div><div> cg_sub: missed minimum, case 1, iteration     102</div>
<div> cg_sub: missed minimum, case 1, iteration     103</div><div> cg_sub: missed minimum, case 1, iteration     104</div><div> cg_sub: missed minimum, case 1, iteration     105</div><div> cg_sub: missed minimum, case 1, iteration     106</div>
<div> cg_sub: missed minimum, case 1, iteration     107</div><div> cg_sub: missed minimum, case 1, iteration     108</div><div> cg_sub: missed minimum, case 1, iteration     109</div><div> cg_sub: missed minimum, case 1, iteration     110</div>
<div> cg_sub: missed minimum, case 1, iteration     111</div><div> cg_sub: missed minimum, case 1, iteration     112</div><div> cg_sub: missed minimum, case 1, iteration     113</div><div> cg_sub: missed minimum, case 1, iteration     114</div>
<div> cg_sub: missed minimum, case 1, iteration     115</div><div> cg_sub: missed minimum, case 1, iteration     116</div><div> cg_sub: missed minimum, case 1, iteration     117</div><div> cg_sub: missed minimum, case 1, iteration     118</div>
<div> cg_sub: missed minimum, case 1, iteration     119</div><div> cg_sub: missed minimum, case 1, iteration     120</div><div> cg_sub: missed minimum, case 1, iteration     121</div><div> cg_sub: missed minimum, case 1, iteration     122</div>
<div> cg_sub: missed minimum, case 1, iteration     123</div><div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     125</div><div> cg_sub: missed minimum, case 1, iteration     126</div>
<div> cg_sub: missed minimum, case 1, iteration     127</div><div> cg_sub: missed minimum, case 1, iteration     128</div><div> cg_sub: missed minimum, case 1, iteration     129</div><div> cg_sub: missed minimum, case 1, iteration     130</div>
<div> cg_sub: missed minimum, case 1, iteration     131</div><div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     133</div><div> cg_sub: missed minimum, case 1, iteration     134</div>
<div> cg_sub: missed minimum, case 1, iteration     135</div><div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     137</div><div> cg_sub: missed minimum, case 1, iteration     138</div>
<div> cg_sub: missed minimum, case 1, iteration     139</div><div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     141</div><div> cg_sub: missed minimum, case 1, iteration     142</div>
<div> cg_sub: missed minimum, case 1, iteration     143</div><div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     145</div><div> cg_sub: missed minimum, case 1, iteration     146</div>
<div> cg_sub: missed minimum, case 1, iteration     147</div><div> cg_sub: missed minimum, case 1, iteration     148</div><div> cg_sub: missed minimum, case 1, iteration     149</div><div> cg_sub: missed minimum, case 1, iteration     150</div>
<div> cg_sub: missed minimum, case 1, iteration     151</div><div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     153</div><div> cg_sub: missed minimum, case 1, iteration     154</div>
<div> cg_sub: missed minimum, case 1, iteration     155</div><div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     157</div><div> cg_sub: missed minimum, case 1, iteration     158</div>
<div> cg_sub: missed minimum, case 1, iteration     159</div><div> cg_sub: missed minimum, case 1, iteration     160</div><div> cg_sub: missed minimum, case 1, iteration     161</div><div> cg_sub: missed minimum, case 1, iteration     162</div>
<div> cg_sub: missed minimum, case 1, iteration     163</div><div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     165</div><div> cg_sub: missed minimum, case 1, iteration     166</div>
<div> cg_sub: missed minimum, case 1, iteration     167</div><div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 1, iteration     169</div><div> cg_sub: missed minimum, case 1, iteration     170</div>
<div> cg_sub: missed minimum, case 1, iteration     171</div><div> cg_sub: missed minimum, case 1, iteration     172</div><div> cg_sub: missed minimum, case 1, iteration     173</div><div> cg_sub: missed minimum, case 1, iteration     174</div>
<div> cg_sub: missed minimum, case 1, iteration     175</div><div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     177</div><div> cg_sub: missed minimum, case 1, iteration     178</div>
<div> cg_sub: missed minimum, case 1, iteration     179</div><div> cg_sub: missed minimum, case 1, iteration     180</div><div> cg_sub: missed minimum, case 1, iteration     181</div><div> cg_sub: missed minimum, case 1, iteration     182</div>
<div> cg_sub: missed minimum, case 1, iteration     183</div><div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     185</div><div> cg_sub: missed minimum, case 1, iteration     186</div>
<div> cg_sub: missed minimum, case 1, iteration     187</div><div> cg_sub: missed minimum, case 1, iteration     188</div><div> cg_sub: missed minimum, case 1, iteration     189</div><div> cg_sub: missed minimum, case 1, iteration     190</div>
<div> cg_sub: missed minimum, case 1, iteration     191</div><div> cg_sub: missed minimum, case 1, iteration     192</div><div> cg_sub: missed minimum, case 1, iteration     193</div><div> cg_sub: missed minimum, case 1, iteration     194</div>
<div> cg_sub: missed minimum, case 1, iteration     195</div><div> cg_sub: missed minimum, case 1, iteration     196</div><div> cg_sub: missed minimum, case 1, iteration     197</div><div> cg_sub: missed minimum, case 1, iteration     198</div>
<div> cg_sub: missed minimum, case 1, iteration     199</div><div> cg_sub: missed minimum, case 1, iteration     200</div><div> cg_sub: missed minimum, case 1, iteration     201</div><div> cg_sub: missed minimum, case 1, iteration     202</div>
<div> cg_sub: missed minimum, case 1, iteration     203</div><div> cg_sub: missed minimum, case 1, iteration     204</div><div> cg_sub: missed minimum, case 1, iteration     205</div><div> cg_sub: missed minimum, case 1, iteration     206</div>
<div> cg_sub: missed minimum, case 1, iteration     207</div><div> cg_sub: missed minimum, case 1, iteration     208</div><div> cg_sub: missed minimum, case 1, iteration     209</div><div> cg_sub: missed minimum, case 1, iteration     210</div>
<div> cg_sub: missed minimum, case 1, iteration     211</div><div> cg_sub: missed minimum, case 1, iteration     212</div><div> cg_sub: missed minimum, case 1, iteration     213</div><div> cg_sub: missed minimum, case 1, iteration     214</div>
<div> cg_sub: missed minimum, case 1, iteration     215</div><div> cg_sub: missed minimum, case 1, iteration     216</div><div> cg_sub: missed minimum, case 1, iteration     217</div><div> cg_sub: missed minimum, case 1, iteration     218</div>
<div> cg_sub: missed minimum, case 1, iteration     219</div><div> cg_sub: missed minimum, case 1, iteration     220</div><div> cg_sub: missed minimum, case 1, iteration     221</div><div> cg_sub: missed minimum, case 1, iteration     222</div>
<div> cg_sub: missed minimum, case 1, iteration     223</div><div> cg_sub: missed minimum, case 1, iteration     224</div><div> cg_sub: missed minimum, case 1, iteration     225</div><div> cg_sub: missed minimum, case 1, iteration     226</div>
<div> cg_sub: missed minimum, case 1, iteration     227</div><div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     229</div><div> cg_sub: missed minimum, case 1, iteration     230</div>
<div> cg_sub: missed minimum, case 1, iteration     231</div><div> cg_sub: missed minimum, case 1, iteration     232</div><div> cg_sub: missed minimum, case 1, iteration     233</div><div> cg_sub: missed minimum, case 1, iteration     234</div>
<div> cg_sub: missed minimum, case 1, iteration     235</div><div> cg_sub: missed minimum, case 1, iteration     236</div><div> cg_sub: missed minimum, case 1, iteration     237</div><div> cg_sub: missed minimum, case 1, iteration     238</div>
<div> cg_sub: missed minimum, case 1, iteration     239</div><div> cg_sub: missed minimum, case 1, iteration     240</div><div> cg_sub: missed minimum, case 1, iteration     241</div><div> cg_sub: missed minimum, case 1, iteration     242</div>
<div> cg_sub: missed minimum, case 1, iteration     243</div><div> cg_sub: missed minimum, case 1, iteration     244</div><div> cg_sub: missed minimum, case 1, iteration     245</div><div> cg_sub: missed minimum, case 1, iteration     246</div>
<div> cg_sub: missed minimum, case 1, iteration     247</div><div> cg_sub: missed minimum, case 1, iteration     248</div><div> cg_sub: missed minimum, case 1, iteration     249</div><div>Step   18    0  -235.825800  -235.823684  -235.823684  250</div>
<div> cg_sub: missed minimum, case 1, iteration      11</div><div> cg_sub: missed minimum, case 1, iteration      14</div><div> cg_sub: missed minimum, case 1, iteration      16</div><div> cg_sub: missed minimum, case 1, iteration      17</div>
<div> cg_sub: missed minimum, case 1, iteration      18</div><div> cg_sub: missed minimum, case 1, iteration      19</div><div> cg_sub: missed minimum, case 1, iteration      20</div><div> cg_sub: missed minimum, case 1, iteration      21</div>
<div> cg_sub: missed minimum, case 1, iteration      22</div><div> cg_sub: missed minimum, case 1, iteration      23</div><div> cg_sub: missed minimum, case 1, iteration      24</div><div> cg_sub: missed minimum, case 1, iteration      25</div>
<div> cg_sub: missed minimum, case 1, iteration      26</div><div> cg_sub: missed minimum, case 1, iteration      27</div><div> cg_sub: missed minimum, case 1, iteration      28</div><div> cg_sub: missed minimum, case 1, iteration      29</div>
<div> cg_sub: missed minimum, case 1, iteration      30</div><div> cg_sub: missed minimum, case 1, iteration      31</div><div> cg_sub: missed minimum, case 1, iteration      32</div><div> cg_sub: missed minimum, case 1, iteration      33</div>
<div> cg_sub: missed minimum, case 1, iteration      34</div><div> cg_sub: missed minimum, case 1, iteration      35</div><div> cg_sub: missed minimum, case 1, iteration      36</div><div> cg_sub: missed minimum, case 1, iteration      37</div>
<div> cg_sub: missed minimum, case 1, iteration      38</div><div> cg_sub: missed minimum, case 1, iteration      39</div><div> cg_sub: missed minimum, case 1, iteration      40</div><div> cg_sub: missed minimum, case 1, iteration      41</div>
<div> cg_sub: missed minimum, case 1, iteration      42</div><div> cg_sub: missed minimum, case 1, iteration      43</div><div> cg_sub: missed minimum, case 1, iteration      44</div><div> cg_sub: missed minimum, case 1, iteration      45</div>
<div> cg_sub: missed minimum, case 1, iteration      46</div><div> cg_sub: missed minimum, case 1, iteration      47</div><div> cg_sub: missed minimum, case 1, iteration      48</div><div> cg_sub: missed minimum, case 1, iteration      49</div>
<div> cg_sub: missed minimum, case 1, iteration      50</div><div> cg_sub: missed minimum, case 1, iteration      51</div><div> cg_sub: missed minimum, case 1, iteration      52</div><div> cg_sub: missed minimum, case 1, iteration      53</div>
<div> cg_sub: missed minimum, case 1, iteration      54</div><div> cg_sub: missed minimum, case 1, iteration      55</div><div> cg_sub: missed minimum, case 1, iteration      56</div><div> cg_sub: missed minimum, case 1, iteration      57</div>
<div> cg_sub: missed minimum, case 1, iteration      58</div><div> cg_sub: missed minimum, case 1, iteration      59</div><div> cg_sub: missed minimum, case 1, iteration      60</div><div> cg_sub: missed minimum, case 1, iteration      61</div>
<div> cg_sub: missed minimum, case 1, iteration      62</div><div> cg_sub: missed minimum, case 1, iteration      63</div><div> cg_sub: missed minimum, case 1, iteration      64</div><div> cg_sub: missed minimum, case 1, iteration      65</div>
<div> cg_sub: missed minimum, case 1, iteration      66</div><div> cg_sub: missed minimum, case 1, iteration      67</div><div> cg_sub: missed minimum, case 1, iteration      68</div><div> cg_sub: missed minimum, case 1, iteration      69</div>
<div> cg_sub: missed minimum, case 1, iteration      70</div><div> cg_sub: missed minimum, case 1, iteration      71</div><div> cg_sub: missed minimum, case 1, iteration      72</div><div> cg_sub: missed minimum, case 1, iteration      73</div>
<div> cg_sub: missed minimum, case 1, iteration      74</div><div> cg_sub: missed minimum, case 1, iteration      75</div><div> cg_sub: missed minimum, case 1, iteration      76</div><div> cg_sub: missed minimum, case 1, iteration      77</div>
<div> cg_sub: missed minimum, case 1, iteration      78</div><div> cg_sub: missed minimum, case 1, iteration      79</div><div> cg_sub: missed minimum, case 1, iteration      80</div><div> cg_sub: missed minimum, case 1, iteration      81</div>
<div> cg_sub: missed minimum, case 1, iteration      82</div><div> cg_sub: missed minimum, case 1, iteration      83</div><div> cg_sub: missed minimum, case 1, iteration      84</div><div> cg_sub: missed minimum, case 1, iteration      85</div>
<div> cg_sub: missed minimum, case 1, iteration      86</div><div> cg_sub: missed minimum, case 1, iteration      87</div><div> cg_sub: missed minimum, case 1, iteration      88</div><div> cg_sub: missed minimum, case 1, iteration      89</div>
<div> cg_sub: missed minimum, case 1, iteration      90</div><div> cg_sub: missed minimum, case 1, iteration      91</div><div> cg_sub: missed minimum, case 1, iteration      92</div><div> cg_sub: missed minimum, case 1, iteration      93</div>
<div> cg_sub: missed minimum, case 1, iteration      94</div><div> cg_sub: missed minimum, case 1, iteration      95</div><div> cg_sub: missed minimum, case 1, iteration      96</div><div> cg_sub: missed minimum, case 1, iteration      97</div>
<div> cg_sub: missed minimum, case 1, iteration      98</div><div> cg_sub: missed minimum, case 1, iteration      99</div><div> cg_sub: missed minimum, case 1, iteration     100</div><div> cg_sub: missed minimum, case 1, iteration     101</div>
<div> cg_sub: missed minimum, case 1, iteration     102</div><div> cg_sub: missed minimum, case 1, iteration     103</div><div> cg_sub: missed minimum, case 1, iteration     104</div><div> cg_sub: missed minimum, case 1, iteration     105</div>
<div> cg_sub: missed minimum, case 1, iteration     106</div><div> cg_sub: missed minimum, case 1, iteration     107</div><div> cg_sub: missed minimum, case 1, iteration     108</div><div> cg_sub: missed minimum, case 1, iteration     109</div>
<div> cg_sub: missed minimum, case 1, iteration     110</div><div> cg_sub: missed minimum, case 1, iteration     111</div><div> cg_sub: missed minimum, case 1, iteration     112</div><div> cg_sub: missed minimum, case 1, iteration     113</div>
<div> cg_sub: missed minimum, case 1, iteration     114</div><div> cg_sub: missed minimum, case 1, iteration     115</div><div> cg_sub: missed minimum, case 1, iteration     116</div><div> cg_sub: missed minimum, case 1, iteration     117</div>
<div> cg_sub: missed minimum, case 1, iteration     118</div><div> cg_sub: missed minimum, case 1, iteration     119</div><div> cg_sub: missed minimum, case 1, iteration     120</div><div> cg_sub: missed minimum, case 1, iteration     121</div>
<div> cg_sub: missed minimum, case 1, iteration     122</div><div> cg_sub: missed minimum, case 1, iteration     123</div><div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     125</div>
<div> cg_sub: missed minimum, case 1, iteration     126</div><div> cg_sub: missed minimum, case 1, iteration     127</div><div> cg_sub: missed minimum, case 1, iteration     128</div><div> cg_sub: missed minimum, case 1, iteration     129</div>
<div> cg_sub: missed minimum, case 1, iteration     130</div><div> cg_sub: missed minimum, case 1, iteration     131</div><div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     133</div>
<div> cg_sub: missed minimum, case 1, iteration     134</div><div> cg_sub: missed minimum, case 1, iteration     135</div><div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     137</div>
<div> cg_sub: missed minimum, case 1, iteration     138</div><div> cg_sub: missed minimum, case 1, iteration     139</div><div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     141</div>
<div> cg_sub: missed minimum, case 1, iteration     142</div><div> cg_sub: missed minimum, case 1, iteration     143</div><div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     145</div>
<div> cg_sub: missed minimum, case 1, iteration     146</div><div> cg_sub: missed minimum, case 1, iteration     147</div><div> cg_sub: missed minimum, case 1, iteration     148</div><div> cg_sub: missed minimum, case 1, iteration     149</div>
<div> cg_sub: missed minimum, case 1, iteration     150</div><div> cg_sub: missed minimum, case 1, iteration     151</div><div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     153</div>
<div> cg_sub: missed minimum, case 1, iteration     154</div><div> cg_sub: missed minimum, case 1, iteration     155</div><div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     157</div>
<div> cg_sub: missed minimum, case 1, iteration     158</div><div> cg_sub: missed minimum, case 1, iteration     159</div><div> cg_sub: missed minimum, case 1, iteration     160</div><div> cg_sub: missed minimum, case 1, iteration     161</div>
<div> cg_sub: missed minimum, case 1, iteration     162</div><div> cg_sub: missed minimum, case 1, iteration     163</div><div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     165</div>
<div> cg_sub: missed minimum, case 1, iteration     166</div><div> cg_sub: missed minimum, case 1, iteration     167</div><div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 1, iteration     169</div>
<div> cg_sub: missed minimum, case 1, iteration     170</div><div> cg_sub: missed minimum, case 1, iteration     171</div><div> cg_sub: missed minimum, case 1, iteration     172</div><div> cg_sub: missed minimum, case 1, iteration     173</div>
<div> cg_sub: missed minimum, case 1, iteration     174</div><div> cg_sub: missed minimum, case 1, iteration     175</div><div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     177</div>
<div> cg_sub: missed minimum, case 1, iteration     178</div><div> cg_sub: missed minimum, case 1, iteration     179</div><div> cg_sub: missed minimum, case 1, iteration     180</div><div> cg_sub: missed minimum, case 1, iteration     181</div>
<div> cg_sub: missed minimum, case 1, iteration     182</div><div> cg_sub: missed minimum, case 1, iteration     183</div><div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     185</div>
<div> cg_sub: missed minimum, case 1, iteration     186</div><div> cg_sub: missed minimum, case 1, iteration     187</div><div> cg_sub: missed minimum, case 1, iteration     188</div><div> cg_sub: missed minimum, case 1, iteration     189</div>
<div> cg_sub: missed minimum, case 1, iteration     190</div><div> cg_sub: missed minimum, case 1, iteration     191</div><div> cg_sub: missed minimum, case 1, iteration     192</div><div> cg_sub: missed minimum, case 1, iteration     193</div>
<div> cg_sub: missed minimum, case 1, iteration     194</div><div> cg_sub: missed minimum, case 1, iteration     195</div><div> cg_sub: missed minimum, case 1, iteration     196</div><div> cg_sub: missed minimum, case 1, iteration     197</div>
<div> cg_sub: missed minimum, case 1, iteration     198</div><div> cg_sub: missed minimum, case 1, iteration     199</div><div> cg_sub: missed minimum, case 1, iteration     200</div><div> cg_sub: missed minimum, case 1, iteration     201</div>
<div> cg_sub: missed minimum, case 1, iteration     202</div><div> cg_sub: missed minimum, case 1, iteration     203</div><div> cg_sub: missed minimum, case 1, iteration     204</div><div> cg_sub: missed minimum, case 1, iteration     205</div>
<div> cg_sub: missed minimum, case 1, iteration     206</div><div> cg_sub: missed minimum, case 1, iteration     207</div><div> cg_sub: missed minimum, case 1, iteration     208</div><div> cg_sub: missed minimum, case 1, iteration     209</div>
<div> cg_sub: missed minimum, case 1, iteration     210</div><div> cg_sub: missed minimum, case 1, iteration     211</div><div> cg_sub: missed minimum, case 1, iteration     212</div><div> cg_sub: missed minimum, case 1, iteration     213</div>
<div> cg_sub: missed minimum, case 1, iteration     214</div><div> cg_sub: missed minimum, case 1, iteration     215</div><div> cg_sub: missed minimum, case 1, iteration     216</div><div> cg_sub: missed minimum, case 1, iteration     217</div>
<div> cg_sub: missed minimum, case 1, iteration     218</div><div> cg_sub: missed minimum, case 1, iteration     219</div><div> cg_sub: missed minimum, case 1, iteration     220</div><div> cg_sub: missed minimum, case 1, iteration     221</div>
<div> cg_sub: missed minimum, case 1, iteration     222</div><div> cg_sub: missed minimum, case 1, iteration     223</div><div> cg_sub: missed minimum, case 1, iteration     224</div><div> cg_sub: missed minimum, case 1, iteration     225</div>
<div> cg_sub: missed minimum, case 1, iteration     226</div><div> cg_sub: missed minimum, case 1, iteration     227</div><div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     229</div>
<div> cg_sub: missed minimum, case 1, iteration     230</div><div> cg_sub: missed minimum, case 1, iteration     231</div><div> cg_sub: missed minimum, case 1, iteration     232</div><div> cg_sub: missed minimum, case 1, iteration     233</div>
<div> cg_sub: missed minimum, case 1, iteration     234</div><div> cg_sub: missed minimum, case 1, iteration     235</div><div> cg_sub: missed minimum, case 1, iteration     236</div><div> cg_sub: missed minimum, case 1, iteration     237</div>
<div> cg_sub: missed minimum, case 1, iteration     238</div><div> cg_sub: missed minimum, case 1, iteration     239</div><div> cg_sub: missed minimum, case 1, iteration     240</div><div> cg_sub: missed minimum, case 1, iteration     241</div>
<div> cg_sub: missed minimum, case 1, iteration     242</div><div> cg_sub: missed minimum, case 1, iteration     243</div><div> cg_sub: missed minimum, case 1, iteration     244</div><div> cg_sub: missed minimum, case 1, iteration     245</div>
<div> cg_sub: missed minimum, case 1, iteration     246</div><div> cg_sub: missed minimum, case 1, iteration     247</div><div> cg_sub: missed minimum, case 1, iteration     248</div><div> cg_sub: missed minimum, case 1, iteration     249</div>
<div>Step   19    0  -237.951264  -237.951337  -237.951337  250</div><div> cg_sub: missed minimum, case 1, iteration      22</div><div>NOTE: eigenvalues are not computed without ortho</div><div>Occupations  :</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000150 1.019582 1.037495 0.441811</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000150 1.019474 1.037643 0.443695</div><div> </div><div>    nfi  tempp       E -T.S-mu.nbsp     +K_p #Iter</div>
<div>Step   20    0  -240.066881  -240.067259  -240.067259  250</div><div>Step   21    0  -241.979706  -241.977729  -241.977729  250</div><div>Step   22    0  -244.053863  -244.049306  -244.049306  250</div>
<div> cg_sub: missed minimum, case 1, iteration      74</div><div>Step   23    0  -246.256135  -246.257955  -246.257955  250</div><div>Step   24    0  -248.661783  -248.664348  -248.664348  250</div><div>
Step   25    0  -250.996404  -250.998984  -250.998983  250</div><div>Step   26    0  -253.405314  -253.408024  -253.408024  181</div><div> newnliinit: recomputing the pseudopotentials tables</div><div>Step   27    0  -255.730306  -255.733015  -255.733015  175</div>
<div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     221</div><div> cg_sub: missed minimum, case 1, iteration     227</div><div> cg_sub: missed minimum, case 1, iteration     228</div>
<div> cg_sub: missed minimum, case 1, iteration     229</div><div> cg_sub: missed minimum, case 3, iteration     230</div><div> cg_sub: missed minimum, case 1, iteration     231</div><div> cg_sub: missed minimum, case 2, iteration     232</div>
<div> cg_sub: missed minimum, case 1, iteration     234</div><div>Step   28    0  -257.844701  -257.847371  -257.847371  235</div><div>Step   29    0  -259.595128  -259.591985  -259.591985  241</div><div>
 cg_sub: missed minimum, case 1, iteration     122</div><div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     127</div><div> cg_sub: missed minimum, case 1, iteration     129</div>
<div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     134</div><div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     138</div>
<div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     142</div><div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     146</div>
<div> cg_sub: missed minimum, case 1, iteration     172</div><div>NOTE: eigenvalues are not computed without ortho</div><div>Occupations  :</div><div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000003 1.000011 1.000645 1.017583 0.396658</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000001 1.050002 0.535097</div><div> </div><div>    nfi  tempp       E -T.S-mu.nbsp     +K_p #Iter</div><div>Step   30    0  -261.162454  -261.163796  -261.163796  250</div>
<div> cg_sub: missed minimum, case 1, iteration     104</div><div>Step   31    0  -261.611272  -261.611972  -261.611972  250</div><div>Step   32    0  -261.512721  -261.515379  -261.515379  249</div><div>
 cg_sub: missed minimum, case 1, iteration      36</div><div> cg_sub: missed minimum, case 1, iteration      40</div><div> cg_sub: missed minimum, case 1, iteration      44</div><div> cg_sub: missed minimum, case 1, iteration      46</div>
<div> cg_sub: missed minimum, case 1, iteration      47</div><div> cg_sub: missed minimum, case 2, iteration      48</div><div> cg_sub: missed minimum, case 1, iteration      49</div><div> cg_sub: missed minimum, case 1, iteration      50</div>
<div> cg_sub: missed minimum, case 1, iteration      51</div><div> cg_sub: missed minimum, case 1, iteration      52</div><div> cg_sub: missed minimum, case 1, iteration      53</div><div> cg_sub: missed minimum, case 1, iteration      54</div>
<div> cg_sub: missed minimum, case 1, iteration      55</div><div> cg_sub: missed minimum, case 1, iteration      56</div><div> cg_sub: missed minimum, case 1, iteration      57</div><div> cg_sub: missed minimum, case 1, iteration      58</div>
<div> cg_sub: missed minimum, case 1, iteration      59</div><div> cg_sub: missed minimum, case 1, iteration      60</div><div> cg_sub: missed minimum, case 1, iteration      61</div><div> cg_sub: missed minimum, case 1, iteration      62</div>
<div> cg_sub: missed minimum, case 1, iteration      63</div><div> cg_sub: missed minimum, case 1, iteration      64</div><div> cg_sub: missed minimum, case 1, iteration      65</div><div> cg_sub: missed minimum, case 1, iteration      66</div>
<div> cg_sub: missed minimum, case 1, iteration      67</div><div> cg_sub: missed minimum, case 1, iteration      68</div><div> cg_sub: missed minimum, case 1, iteration      69</div><div> cg_sub: missed minimum, case 1, iteration      70</div>
<div> cg_sub: missed minimum, case 1, iteration      71</div><div> cg_sub: missed minimum, case 1, iteration      72</div><div> cg_sub: missed minimum, case 1, iteration      73</div><div> cg_sub: missed minimum, case 1, iteration      74</div>
<div> cg_sub: missed minimum, case 1, iteration      75</div><div> cg_sub: missed minimum, case 1, iteration      76</div><div> cg_sub: missed minimum, case 1, iteration      77</div><div> cg_sub: missed minimum, case 1, iteration      78</div>
<div> cg_sub: missed minimum, case 1, iteration      79</div><div> cg_sub: missed minimum, case 1, iteration      80</div><div> cg_sub: missed minimum, case 1, iteration      81</div><div> cg_sub: missed minimum, case 1, iteration      82</div>
<div> cg_sub: missed minimum, case 1, iteration      83</div><div> cg_sub: missed minimum, case 1, iteration      84</div><div> cg_sub: missed minimum, case 1, iteration      85</div><div> cg_sub: missed minimum, case 1, iteration      86</div>
<div> cg_sub: missed minimum, case 1, iteration      87</div><div> cg_sub: missed minimum, case 1, iteration      88</div><div> cg_sub: missed minimum, case 1, iteration      89</div><div> cg_sub: missed minimum, case 1, iteration      90</div>
<div> cg_sub: missed minimum, case 1, iteration      91</div><div> cg_sub: missed minimum, case 1, iteration      92</div><div> cg_sub: missed minimum, case 1, iteration      93</div><div> cg_sub: missed minimum, case 1, iteration      94</div>
<div> cg_sub: missed minimum, case 1, iteration      95</div><div> cg_sub: missed minimum, case 1, iteration      96</div><div> cg_sub: missed minimum, case 1, iteration      97</div><div> cg_sub: missed minimum, case 1, iteration      98</div>
<div> cg_sub: missed minimum, case 1, iteration      99</div><div> cg_sub: missed minimum, case 1, iteration     100</div><div> cg_sub: missed minimum, case 1, iteration     101</div><div> cg_sub: missed minimum, case 1, iteration     102</div>
<div> cg_sub: missed minimum, case 1, iteration     103</div><div> cg_sub: missed minimum, case 1, iteration     104</div><div> cg_sub: missed minimum, case 1, iteration     105</div><div> cg_sub: missed minimum, case 1, iteration     106</div>
<div> cg_sub: missed minimum, case 1, iteration     107</div><div> cg_sub: missed minimum, case 1, iteration     108</div><div> cg_sub: missed minimum, case 1, iteration     109</div><div> cg_sub: missed minimum, case 1, iteration     110</div>
<div> cg_sub: missed minimum, case 1, iteration     111</div><div> cg_sub: missed minimum, case 1, iteration     112</div><div> cg_sub: missed minimum, case 1, iteration     113</div><div> cg_sub: missed minimum, case 1, iteration     114</div>
<div> cg_sub: missed minimum, case 1, iteration     115</div><div> cg_sub: missed minimum, case 1, iteration     116</div><div> cg_sub: missed minimum, case 1, iteration     117</div><div> cg_sub: missed minimum, case 1, iteration     118</div>
<div> cg_sub: missed minimum, case 1, iteration     119</div><div> cg_sub: missed minimum, case 1, iteration     120</div><div> cg_sub: missed minimum, case 1, iteration     121</div><div> cg_sub: missed minimum, case 1, iteration     122</div>
<div> cg_sub: missed minimum, case 1, iteration     123</div><div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     125</div><div> cg_sub: missed minimum, case 1, iteration     126</div>
<div> cg_sub: missed minimum, case 1, iteration     127</div><div> cg_sub: missed minimum, case 1, iteration     128</div><div> cg_sub: missed minimum, case 1, iteration     129</div><div> cg_sub: missed minimum, case 1, iteration     130</div>
<div> cg_sub: missed minimum, case 1, iteration     131</div><div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     133</div><div> cg_sub: missed minimum, case 1, iteration     134</div>
<div> cg_sub: missed minimum, case 1, iteration     135</div><div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     137</div><div> cg_sub: missed minimum, case 1, iteration     138</div>
<div> cg_sub: missed minimum, case 1, iteration     139</div><div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     141</div><div> cg_sub: missed minimum, case 1, iteration     142</div>
<div> cg_sub: missed minimum, case 1, iteration     143</div><div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     145</div><div> cg_sub: missed minimum, case 1, iteration     146</div>
<div> cg_sub: missed minimum, case 1, iteration     147</div><div> cg_sub: missed minimum, case 1, iteration     148</div><div> cg_sub: missed minimum, case 1, iteration     149</div><div> cg_sub: missed minimum, case 1, iteration     150</div>
<div> cg_sub: missed minimum, case 1, iteration     151</div><div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     153</div><div> cg_sub: missed minimum, case 1, iteration     154</div>
<div> cg_sub: missed minimum, case 1, iteration     155</div><div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     157</div><div> cg_sub: missed minimum, case 1, iteration     158</div>
<div> cg_sub: missed minimum, case 1, iteration     159</div><div> cg_sub: missed minimum, case 1, iteration     160</div><div> cg_sub: missed minimum, case 1, iteration     161</div><div> cg_sub: missed minimum, case 1, iteration     162</div>
<div> cg_sub: missed minimum, case 1, iteration     163</div><div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     165</div><div> cg_sub: missed minimum, case 1, iteration     166</div>
<div> cg_sub: missed minimum, case 1, iteration     167</div><div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 1, iteration     169</div><div> cg_sub: missed minimum, case 1, iteration     170</div>
<div> cg_sub: missed minimum, case 1, iteration     171</div><div> cg_sub: missed minimum, case 1, iteration     172</div><div> cg_sub: missed minimum, case 1, iteration     173</div><div> cg_sub: missed minimum, case 1, iteration     174</div>
<div> cg_sub: missed minimum, case 1, iteration     175</div><div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     177</div><div> cg_sub: missed minimum, case 1, iteration     178</div>
<div> cg_sub: missed minimum, case 1, iteration     179</div><div> cg_sub: missed minimum, case 1, iteration     180</div><div> cg_sub: missed minimum, case 1, iteration     181</div><div> cg_sub: missed minimum, case 1, iteration     182</div>
<div> cg_sub: missed minimum, case 1, iteration     183</div><div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     185</div><div> cg_sub: missed minimum, case 1, iteration     186</div>
<div> cg_sub: missed minimum, case 1, iteration     187</div><div> cg_sub: missed minimum, case 1, iteration     188</div><div> cg_sub: missed minimum, case 1, iteration     189</div><div> cg_sub: missed minimum, case 1, iteration     190</div>
<div> cg_sub: missed minimum, case 1, iteration     191</div><div> cg_sub: missed minimum, case 1, iteration     192</div><div> cg_sub: missed minimum, case 1, iteration     193</div><div> cg_sub: missed minimum, case 1, iteration     194</div>
<div> cg_sub: missed minimum, case 1, iteration     195</div><div> cg_sub: missed minimum, case 1, iteration     196</div><div> cg_sub: missed minimum, case 1, iteration     197</div><div> cg_sub: missed minimum, case 1, iteration     198</div>
<div> cg_sub: missed minimum, case 1, iteration     199</div><div> cg_sub: missed minimum, case 1, iteration     200</div><div> cg_sub: missed minimum, case 1, iteration     201</div><div> cg_sub: missed minimum, case 1, iteration     202</div>
<div> cg_sub: missed minimum, case 1, iteration     203</div><div> cg_sub: missed minimum, case 1, iteration     204</div><div> cg_sub: missed minimum, case 1, iteration     205</div><div> cg_sub: missed minimum, case 1, iteration     206</div>
<div> cg_sub: missed minimum, case 1, iteration     207</div><div> cg_sub: missed minimum, case 1, iteration     208</div><div> cg_sub: missed minimum, case 1, iteration     209</div><div> cg_sub: missed minimum, case 1, iteration     210</div>
<div> cg_sub: missed minimum, case 1, iteration     211</div><div> cg_sub: missed minimum, case 1, iteration     212</div><div> cg_sub: missed minimum, case 1, iteration     213</div><div> cg_sub: missed minimum, case 1, iteration     214</div>
<div> cg_sub: missed minimum, case 1, iteration     215</div><div> cg_sub: missed minimum, case 1, iteration     216</div><div> cg_sub: missed minimum, case 1, iteration     217</div><div> cg_sub: missed minimum, case 1, iteration     218</div>
<div> cg_sub: missed minimum, case 1, iteration     219</div><div> cg_sub: missed minimum, case 1, iteration     220</div><div> cg_sub: missed minimum, case 1, iteration     221</div><div> cg_sub: missed minimum, case 1, iteration     222</div>
<div> cg_sub: missed minimum, case 1, iteration     223</div><div> cg_sub: missed minimum, case 1, iteration     224</div><div> cg_sub: missed minimum, case 1, iteration     225</div><div> cg_sub: missed minimum, case 1, iteration     226</div>
<div> cg_sub: missed minimum, case 1, iteration     227</div><div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     229</div><div> cg_sub: missed minimum, case 1, iteration     230</div>
<div> cg_sub: missed minimum, case 1, iteration     231</div><div> cg_sub: missed minimum, case 1, iteration     232</div><div> cg_sub: missed minimum, case 1, iteration     233</div><div> cg_sub: missed minimum, case 1, iteration     234</div>
<div> cg_sub: missed minimum, case 1, iteration     235</div><div> cg_sub: missed minimum, case 1, iteration     236</div><div> cg_sub: missed minimum, case 1, iteration     237</div><div> cg_sub: missed minimum, case 1, iteration     238</div>
<div> cg_sub: missed minimum, case 1, iteration     239</div><div> cg_sub: missed minimum, case 1, iteration     240</div><div> cg_sub: missed minimum, case 1, iteration     241</div><div> cg_sub: missed minimum, case 1, iteration     242</div>
<div> cg_sub: missed minimum, case 1, iteration     243</div><div> cg_sub: missed minimum, case 1, iteration     244</div><div> cg_sub: missed minimum, case 1, iteration     245</div><div> cg_sub: missed minimum, case 1, iteration     246</div>
<div> cg_sub: missed minimum, case 2, iteration     247</div><div> cg_sub: missed minimum, case 2, iteration     248</div><div>Step   33    0  -260.549397  -260.550454  -260.550453  250</div><div> cg_sub: missed minimum, case 1, iteration      68</div>
<div> cg_sub: missed minimum, case 1, iteration     230</div><div> cg_sub: missed minimum, case 1, iteration     248</div><div>Step   34    0  -258.170276  -258.169258  -258.169258  250</div><div>Step   35    0  -255.350342  -255.344261  -255.344261  250</div>
<div> cg_sub: missed minimum, case 3, iteration      94</div><div> cg_sub: missed minimum, case 1, iteration     102</div><div> cg_sub: missed minimum, case 1, iteration     105</div><div> cg_sub: missed minimum, case 1, iteration     107</div>
<div> cg_sub: missed minimum, case 1, iteration     109</div><div> cg_sub: missed minimum, case 1, iteration     111</div><div> cg_sub: missed minimum, case 1, iteration     113</div><div> cg_sub: missed minimum, case 1, iteration     115</div>
<div> cg_sub: missed minimum, case 1, iteration     117</div><div> cg_sub: missed minimum, case 1, iteration     119</div><div> cg_sub: missed minimum, case 1, iteration     123</div><div> cg_sub: missed minimum, case 1, iteration     126</div>
<div> cg_sub: missed minimum, case 1, iteration     127</div><div> cg_sub: missed minimum, case 1, iteration     134</div><div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     162</div>
<div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     166</div><div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 1, iteration     170</div>
<div> cg_sub: missed minimum, case 1, iteration     172</div><div> cg_sub: missed minimum, case 1, iteration     174</div><div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     178</div>
<div> cg_sub: missed minimum, case 1, iteration     180</div><div> cg_sub: missed minimum, case 1, iteration     182</div><div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     186</div>
<div> cg_sub: missed minimum, case 1, iteration     188</div><div> cg_sub: missed minimum, case 1, iteration     190</div><div> cg_sub: missed minimum, case 1, iteration     192</div><div> cg_sub: missed minimum, case 1, iteration     194</div>
<div> cg_sub: missed minimum, case 1, iteration     197</div><div> cg_sub: missed minimum, case 1, iteration     199</div><div> cg_sub: missed minimum, case 1, iteration     201</div><div> cg_sub: missed minimum, case 1, iteration     203</div>
<div> cg_sub: missed minimum, case 1, iteration     204</div><div> cg_sub: missed minimum, case 1, iteration     205</div><div> cg_sub: missed minimum, case 1, iteration     206</div><div> cg_sub: missed minimum, case 1, iteration     207</div>
<div> cg_sub: missed minimum, case 1, iteration     209</div><div> cg_sub: missed minimum, case 1, iteration     210</div><div> cg_sub: missed minimum, case 1, iteration     211</div><div> cg_sub: missed minimum, case 1, iteration     213</div>
<div> cg_sub: missed minimum, case 1, iteration     215</div><div> cg_sub: missed minimum, case 1, iteration     217</div><div> cg_sub: missed minimum, case 1, iteration     219</div><div> cg_sub: missed minimum, case 1, iteration     222</div>
<div> cg_sub: missed minimum, case 1, iteration     224</div><div> cg_sub: missed minimum, case 1, iteration     226</div><div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     231</div>
<div> cg_sub: missed minimum, case 1, iteration     233</div><div> cg_sub: missed minimum, case 1, iteration     235</div><div> cg_sub: missed minimum, case 1, iteration     237</div><div> cg_sub: missed minimum, case 1, iteration     239</div>
<div>Step   36    0  -253.277754  -253.275174  -253.275174  250</div><div> cg_sub: missed minimum, case 3, iteration     159</div><div> cg_sub: missed minimum, case 1, iteration     245</div><div> cg_sub: missed minimum, case 3, iteration     249</div>
<div>Step   37    0  -247.444604  -247.445924  -247.445921  250</div><div> cg_sub: missed minimum, case 1, iteration      98</div><div> cg_sub: missed minimum, case 1, iteration     224</div><div>Step   38    0  -243.432304  -243.432700  -243.432689  250</div>
<div> cg_sub: missed minimum, case 1, iteration      22</div><div> cg_sub: missed minimum, case 1, iteration      24</div><div> cg_sub: missed minimum, case 1, iteration      25</div><div> cg_sub: missed minimum, case 1, iteration      26</div>
<div> cg_sub: missed minimum, case 1, iteration      27</div><div> cg_sub: missed minimum, case 1, iteration      28</div><div> cg_sub: missed minimum, case 1, iteration      29</div><div> cg_sub: missed minimum, case 1, iteration      30</div>
<div> cg_sub: missed minimum, case 1, iteration      31</div><div> cg_sub: missed minimum, case 1, iteration      32</div><div> cg_sub: missed minimum, case 1, iteration      71</div><div> cg_sub: missed minimum, case 1, iteration     102</div>
<div> cg_sub: missed minimum, case 1, iteration     103</div><div> cg_sub: missed minimum, case 1, iteration     104</div><div> cg_sub: missed minimum, case 1, iteration     105</div><div> cg_sub: missed minimum, case 1, iteration     106</div>
<div> cg_sub: missed minimum, case 1, iteration     107</div><div> cg_sub: missed minimum, case 1, iteration     108</div><div> cg_sub: missed minimum, case 1, iteration     109</div><div> cg_sub: missed minimum, case 1, iteration     110</div>
<div> cg_sub: missed minimum, case 1, iteration     111</div><div> cg_sub: missed minimum, case 1, iteration     112</div><div> cg_sub: missed minimum, case 1, iteration     113</div><div> cg_sub: missed minimum, case 1, iteration     114</div>
<div> cg_sub: missed minimum, case 1, iteration     115</div><div> cg_sub: missed minimum, case 1, iteration     116</div><div> cg_sub: missed minimum, case 1, iteration     117</div><div> cg_sub: missed minimum, case 1, iteration     118</div>
<div> cg_sub: missed minimum, case 1, iteration     119</div><div> cg_sub: missed minimum, case 1, iteration     120</div><div> cg_sub: missed minimum, case 1, iteration     121</div><div> cg_sub: missed minimum, case 1, iteration     122</div>
<div> cg_sub: missed minimum, case 1, iteration     123</div><div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     125</div><div> cg_sub: missed minimum, case 1, iteration     126</div>
<div> cg_sub: missed minimum, case 1, iteration     127</div><div> cg_sub: missed minimum, case 1, iteration     128</div><div> cg_sub: missed minimum, case 1, iteration     129</div><div> cg_sub: missed minimum, case 1, iteration     130</div>
<div> cg_sub: missed minimum, case 1, iteration     131</div><div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     133</div><div> cg_sub: missed minimum, case 1, iteration     134</div>
<div> cg_sub: missed minimum, case 1, iteration     135</div><div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     137</div><div> cg_sub: missed minimum, case 1, iteration     138</div>
<div> cg_sub: missed minimum, case 1, iteration     139</div><div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     141</div><div> cg_sub: missed minimum, case 1, iteration     142</div>
<div> cg_sub: missed minimum, case 1, iteration     143</div><div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     145</div><div> cg_sub: missed minimum, case 1, iteration     146</div>
<div> cg_sub: missed minimum, case 1, iteration     147</div><div> cg_sub: missed minimum, case 1, iteration     148</div><div> cg_sub: missed minimum, case 1, iteration     149</div><div> cg_sub: missed minimum, case 1, iteration     150</div>
<div> cg_sub: missed minimum, case 1, iteration     151</div><div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     153</div><div> cg_sub: missed minimum, case 1, iteration     154</div>
<div> cg_sub: missed minimum, case 1, iteration     155</div><div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     157</div><div> cg_sub: missed minimum, case 1, iteration     158</div>
<div> cg_sub: missed minimum, case 1, iteration     159</div><div> cg_sub: missed minimum, case 1, iteration     160</div><div> cg_sub: missed minimum, case 1, iteration     161</div><div> cg_sub: missed minimum, case 1, iteration     162</div>
<div> cg_sub: missed minimum, case 1, iteration     163</div><div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     165</div><div> cg_sub: missed minimum, case 1, iteration     166</div>
<div> cg_sub: missed minimum, case 1, iteration     167</div><div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 2, iteration     170</div><div> cg_sub: missed minimum, case 1, iteration     172</div>
<div> cg_sub: missed minimum, case 1, iteration     174</div><div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     178</div><div> cg_sub: missed minimum, case 1, iteration     183</div>
<div> cg_sub: missed minimum, case 2, iteration     185</div><div> cg_sub: missed minimum, case 1, iteration     186</div><div> cg_sub: missed minimum, case 1, iteration     187</div><div> cg_sub: missed minimum, case 1, iteration     188</div>
<div> cg_sub: missed minimum, case 1, iteration     189</div><div> cg_sub: missed minimum, case 1, iteration     190</div><div> cg_sub: missed minimum, case 1, iteration     191</div><div> cg_sub: missed minimum, case 1, iteration     192</div>
<div> cg_sub: missed minimum, case 1, iteration     193</div><div> cg_sub: missed minimum, case 1, iteration     194</div><div> cg_sub: missed minimum, case 1, iteration     195</div><div> cg_sub: missed minimum, case 1, iteration     196</div>
<div> cg_sub: missed minimum, case 1, iteration     197</div><div> cg_sub: missed minimum, case 1, iteration     198</div><div> cg_sub: missed minimum, case 1, iteration     199</div><div> cg_sub: missed minimum, case 1, iteration     200</div>
<div> cg_sub: missed minimum, case 1, iteration     201</div><div> cg_sub: missed minimum, case 1, iteration     202</div><div> cg_sub: missed minimum, case 1, iteration     203</div><div> cg_sub: missed minimum, case 1, iteration     204</div>
<div> cg_sub: missed minimum, case 1, iteration     205</div><div> cg_sub: missed minimum, case 1, iteration     206</div><div> cg_sub: missed minimum, case 1, iteration     207</div><div> cg_sub: missed minimum, case 1, iteration     208</div>
<div> cg_sub: missed minimum, case 1, iteration     209</div><div> cg_sub: missed minimum, case 1, iteration     210</div><div> cg_sub: missed minimum, case 1, iteration     211</div><div> cg_sub: missed minimum, case 1, iteration     212</div>
<div> cg_sub: missed minimum, case 1, iteration     213</div><div> cg_sub: missed minimum, case 1, iteration     214</div><div> cg_sub: missed minimum, case 1, iteration     215</div><div> cg_sub: missed minimum, case 1, iteration     216</div>
<div> cg_sub: missed minimum, case 1, iteration     217</div><div> cg_sub: missed minimum, case 1, iteration     218</div><div> cg_sub: missed minimum, case 1, iteration     219</div><div> cg_sub: missed minimum, case 1, iteration     220</div>
<div> cg_sub: missed minimum, case 1, iteration     221</div><div> cg_sub: missed minimum, case 1, iteration     222</div><div> cg_sub: missed minimum, case 1, iteration     223</div><div> cg_sub: missed minimum, case 1, iteration     224</div>
<div> cg_sub: missed minimum, case 1, iteration     225</div><div> cg_sub: missed minimum, case 1, iteration     226</div><div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     230</div>
<div> cg_sub: missed minimum, case 1, iteration     233</div><div> cg_sub: missed minimum, case 3, iteration     236</div><div>Step   39    0  -240.678294  -240.680310  -240.680288  250</div><div> cg_sub: missed minimum, case 1, iteration      24</div>
<div> cg_sub: missed minimum, case 1, iteration      68</div><div> cg_sub: missed minimum, case 1, iteration      71</div><div> cg_sub: missed minimum, case 1, iteration      75</div><div> cg_sub: missed minimum, case 1, iteration      77</div>
<div> cg_sub: missed minimum, case 1, iteration      78</div><div> cg_sub: missed minimum, case 2, iteration      79</div><div> cg_sub: missed minimum, case 2, iteration      80</div><div> cg_sub: missed minimum, case 2, iteration      81</div>
<div> cg_sub: missed minimum, case 2, iteration      82</div><div> cg_sub: missed minimum, case 2, iteration      83</div><div> cg_sub: missed minimum, case 2, iteration      84</div><div> cg_sub: missed minimum, case 1, iteration      85</div>
<div> cg_sub: missed minimum, case 1, iteration      86</div><div> cg_sub: missed minimum, case 1, iteration      87</div><div> cg_sub: missed minimum, case 1, iteration      88</div><div> cg_sub: missed minimum, case 1, iteration      89</div>
<div> cg_sub: missed minimum, case 1, iteration      90</div><div> cg_sub: missed minimum, case 1, iteration      91</div><div> cg_sub: missed minimum, case 1, iteration      92</div><div> cg_sub: missed minimum, case 1, iteration      93</div>
<div> cg_sub: missed minimum, case 1, iteration      94</div><div> cg_sub: missed minimum, case 1, iteration      95</div><div> cg_sub: missed minimum, case 1, iteration      96</div><div> cg_sub: missed minimum, case 1, iteration      97</div>
<div> cg_sub: missed minimum, case 1, iteration      98</div><div> cg_sub: missed minimum, case 1, iteration      99</div><div> cg_sub: missed minimum, case 1, iteration     100</div><div> cg_sub: missed minimum, case 1, iteration     101</div>
<div> cg_sub: missed minimum, case 1, iteration     102</div><div> cg_sub: missed minimum, case 1, iteration     103</div><div> cg_sub: missed minimum, case 1, iteration     104</div><div> cg_sub: missed minimum, case 1, iteration     105</div>
<div> cg_sub: missed minimum, case 1, iteration     106</div><div> cg_sub: missed minimum, case 1, iteration     107</div><div> cg_sub: missed minimum, case 1, iteration     108</div><div> cg_sub: missed minimum, case 1, iteration     109</div>
<div> cg_sub: missed minimum, case 1, iteration     110</div><div> cg_sub: missed minimum, case 1, iteration     111</div><div> cg_sub: missed minimum, case 1, iteration     112</div><div> cg_sub: missed minimum, case 1, iteration     113</div>
<div> cg_sub: missed minimum, case 1, iteration     114</div><div> cg_sub: missed minimum, case 1, iteration     115</div><div> cg_sub: missed minimum, case 1, iteration     116</div><div> cg_sub: missed minimum, case 1, iteration     117</div>
<div> cg_sub: missed minimum, case 1, iteration     118</div><div> cg_sub: missed minimum, case 1, iteration     119</div><div> cg_sub: missed minimum, case 1, iteration     120</div><div> cg_sub: missed minimum, case 1, iteration     121</div>
<div> cg_sub: missed minimum, case 1, iteration     122</div><div> cg_sub: missed minimum, case 1, iteration     123</div><div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     125</div>
<div> cg_sub: missed minimum, case 1, iteration     126</div><div> cg_sub: missed minimum, case 1, iteration     127</div><div> cg_sub: missed minimum, case 1, iteration     128</div><div> cg_sub: missed minimum, case 1, iteration     129</div>
<div> cg_sub: missed minimum, case 1, iteration     130</div><div> cg_sub: missed minimum, case 1, iteration     131</div><div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     133</div>
<div> cg_sub: missed minimum, case 1, iteration     134</div><div> cg_sub: missed minimum, case 1, iteration     135</div><div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     137</div>
<div> cg_sub: missed minimum, case 1, iteration     138</div><div> cg_sub: missed minimum, case 1, iteration     139</div><div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     141</div>
<div> cg_sub: missed minimum, case 1, iteration     142</div><div> cg_sub: missed minimum, case 1, iteration     143</div><div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     145</div>
<div> cg_sub: missed minimum, case 1, iteration     146</div><div> cg_sub: missed minimum, case 1, iteration     147</div><div> cg_sub: missed minimum, case 1, iteration     148</div><div> cg_sub: missed minimum, case 1, iteration     149</div>
<div> cg_sub: missed minimum, case 1, iteration     150</div><div> cg_sub: missed minimum, case 1, iteration     151</div><div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     153</div>
<div> cg_sub: missed minimum, case 1, iteration     154</div><div> cg_sub: missed minimum, case 1, iteration     155</div><div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     157</div>
<div> cg_sub: missed minimum, case 1, iteration     158</div><div> cg_sub: missed minimum, case 1, iteration     159</div><div> cg_sub: missed minimum, case 1, iteration     160</div><div> cg_sub: missed minimum, case 1, iteration     161</div>
<div> cg_sub: missed minimum, case 1, iteration     162</div><div> cg_sub: missed minimum, case 1, iteration     163</div><div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     165</div>
<div> cg_sub: missed minimum, case 1, iteration     166</div><div> cg_sub: missed minimum, case 1, iteration     167</div><div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 1, iteration     169</div>
<div> cg_sub: missed minimum, case 1, iteration     170</div><div> cg_sub: missed minimum, case 1, iteration     171</div><div> cg_sub: missed minimum, case 1, iteration     172</div><div> cg_sub: missed minimum, case 1, iteration     173</div>
<div> cg_sub: missed minimum, case 1, iteration     174</div><div> cg_sub: missed minimum, case 1, iteration     175</div><div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     177</div>
<div> cg_sub: missed minimum, case 1, iteration     178</div><div> cg_sub: missed minimum, case 1, iteration     179</div><div> cg_sub: missed minimum, case 1, iteration     180</div><div> cg_sub: missed minimum, case 1, iteration     181</div>
<div> cg_sub: missed minimum, case 1, iteration     182</div><div> cg_sub: missed minimum, case 1, iteration     183</div><div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     185</div>
<div> cg_sub: missed minimum, case 1, iteration     186</div><div> cg_sub: missed minimum, case 1, iteration     187</div><div> cg_sub: missed minimum, case 1, iteration     188</div><div> cg_sub: missed minimum, case 1, iteration     189</div>
<div> cg_sub: missed minimum, case 1, iteration     190</div><div> cg_sub: missed minimum, case 1, iteration     191</div><div> cg_sub: missed minimum, case 1, iteration     192</div><div> cg_sub: missed minimum, case 1, iteration     193</div>
<div> cg_sub: missed minimum, case 1, iteration     194</div><div> cg_sub: missed minimum, case 1, iteration     195</div><div> cg_sub: missed minimum, case 1, iteration     196</div><div> cg_sub: missed minimum, case 1, iteration     197</div>
<div> cg_sub: missed minimum, case 1, iteration     198</div><div> cg_sub: missed minimum, case 1, iteration     199</div><div> cg_sub: missed minimum, case 1, iteration     200</div><div> cg_sub: missed minimum, case 1, iteration     201</div>
<div> cg_sub: missed minimum, case 1, iteration     202</div><div> cg_sub: missed minimum, case 1, iteration     203</div><div> cg_sub: missed minimum, case 1, iteration     204</div><div> cg_sub: missed minimum, case 1, iteration     205</div>
<div> cg_sub: missed minimum, case 1, iteration     206</div><div> cg_sub: missed minimum, case 1, iteration     207</div><div> cg_sub: missed minimum, case 1, iteration     208</div><div> cg_sub: missed minimum, case 1, iteration     209</div>
<div> cg_sub: missed minimum, case 1, iteration     210</div><div> cg_sub: missed minimum, case 1, iteration     211</div><div> cg_sub: missed minimum, case 1, iteration     212</div><div> cg_sub: missed minimum, case 1, iteration     213</div>
<div> cg_sub: missed minimum, case 1, iteration     214</div><div> cg_sub: missed minimum, case 1, iteration     215</div><div> cg_sub: missed minimum, case 1, iteration     216</div><div> cg_sub: missed minimum, case 1, iteration     217</div>
<div> cg_sub: missed minimum, case 1, iteration     218</div><div> cg_sub: missed minimum, case 1, iteration     219</div><div> cg_sub: missed minimum, case 1, iteration     220</div><div> cg_sub: missed minimum, case 1, iteration     221</div>
<div> cg_sub: missed minimum, case 1, iteration     222</div><div> cg_sub: missed minimum, case 1, iteration     223</div><div> cg_sub: missed minimum, case 1, iteration     224</div><div> cg_sub: missed minimum, case 1, iteration     225</div>
<div> cg_sub: missed minimum, case 1, iteration     226</div><div> cg_sub: missed minimum, case 1, iteration     227</div><div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     229</div>
<div> cg_sub: missed minimum, case 1, iteration     230</div><div> cg_sub: missed minimum, case 1, iteration     231</div><div> cg_sub: missed minimum, case 1, iteration     232</div><div> cg_sub: missed minimum, case 1, iteration     233</div>
<div> cg_sub: missed minimum, case 1, iteration     234</div><div> cg_sub: missed minimum, case 1, iteration     235</div><div> cg_sub: missed minimum, case 1, iteration     236</div><div> cg_sub: missed minimum, case 1, iteration     237</div>
<div> cg_sub: missed minimum, case 1, iteration     238</div><div> cg_sub: missed minimum, case 1, iteration     239</div><div> cg_sub: missed minimum, case 1, iteration     240</div><div> cg_sub: missed minimum, case 1, iteration     241</div>
<div> cg_sub: missed minimum, case 1, iteration     242</div><div> cg_sub: missed minimum, case 1, iteration     243</div><div> cg_sub: missed minimum, case 1, iteration     244</div><div> cg_sub: missed minimum, case 1, iteration     245</div>
<div> cg_sub: missed minimum, case 1, iteration     246</div><div> cg_sub: missed minimum, case 1, iteration     247</div><div> cg_sub: missed minimum, case 1, iteration     248</div><div> cg_sub: missed minimum, case 1, iteration     249</div>
<div>NOTE: eigenvalues are not computed without ortho</div><div>Occupations  :</div><div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000004 1.001115 0.599973</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000004 1.000238 1.003859 0.394806</div>
<div> </div><div>    nfi  tempp       E -T.S-mu.nbsp     +K_p #Iter</div><div>Step   40    1  -237.266645  -237.269134  -237.269092  250</div><div> cg_sub: missed minimum, case 1, iteration      39</div>
<div>Step   41    1  -237.764414  -237.767059  -237.767005  250</div><div> cg_sub: missed minimum, case 1, iteration     130</div><div>Step   42    1  -239.429453  -239.432150  -239.432091  163</div><div>
 cg_sub: missed minimum, case 1, iteration     221</div><div>Step   43    1  -242.842775  -242.845501  -242.845433  250</div><div> cg_sub: missed minimum, case 1, iteration      5</div><div> cg_sub: missed minimum, case 1, iteration      7</div>
<div> cg_sub: missed minimum, case 1, iteration      10</div><div> cg_sub: missed minimum, case 1, iteration      12</div><div> cg_sub: missed minimum, case 1, iteration      14</div><div> cg_sub: missed minimum, case 1, iteration      16</div>
<div> cg_sub: missed minimum, case 1, iteration      18</div><div> cg_sub: missed minimum, case 1, iteration      20</div><div> cg_sub: missed minimum, case 1, iteration      22</div><div> cg_sub: missed minimum, case 1, iteration      23</div>
<div> cg_sub: missed minimum, case 1, iteration      24</div><div> cg_sub: missed minimum, case 1, iteration      25</div><div> cg_sub: missed minimum, case 1, iteration      26</div><div> cg_sub: missed minimum, case 1, iteration      27</div>
<div> cg_sub: missed minimum, case 1, iteration      28</div><div> cg_sub: missed minimum, case 1, iteration      29</div><div> cg_sub: missed minimum, case 1, iteration      30</div><div> cg_sub: missed minimum, case 1, iteration      31</div>
<div> cg_sub: missed minimum, case 1, iteration      32</div><div> cg_sub: missed minimum, case 1, iteration      33</div><div> cg_sub: missed minimum, case 1, iteration      34</div><div> cg_sub: missed minimum, case 1, iteration      35</div>
<div> cg_sub: missed minimum, case 1, iteration      36</div><div> cg_sub: missed minimum, case 1, iteration      37</div><div> cg_sub: missed minimum, case 1, iteration      38</div><div> cg_sub: missed minimum, case 1, iteration      39</div>
<div> cg_sub: missed minimum, case 1, iteration      40</div><div> cg_sub: missed minimum, case 1, iteration      41</div><div> cg_sub: missed minimum, case 1, iteration      42</div><div> cg_sub: missed minimum, case 1, iteration      43</div>
<div> cg_sub: missed minimum, case 1, iteration      44</div><div> cg_sub: missed minimum, case 1, iteration      45</div><div> cg_sub: missed minimum, case 1, iteration      46</div><div> cg_sub: missed minimum, case 1, iteration      47</div>
<div> cg_sub: missed minimum, case 1, iteration      48</div><div> cg_sub: missed minimum, case 1, iteration      49</div><div> cg_sub: missed minimum, case 1, iteration      50</div><div> cg_sub: missed minimum, case 1, iteration      51</div>
<div> cg_sub: missed minimum, case 1, iteration      52</div><div> cg_sub: missed minimum, case 1, iteration      53</div><div> cg_sub: missed minimum, case 1, iteration      54</div><div> cg_sub: missed minimum, case 1, iteration      55</div>
<div> cg_sub: missed minimum, case 1, iteration      56</div><div> cg_sub: missed minimum, case 1, iteration      57</div><div> cg_sub: missed minimum, case 1, iteration      58</div><div> cg_sub: missed minimum, case 1, iteration      59</div>
<div> cg_sub: missed minimum, case 1, iteration      60</div><div> cg_sub: missed minimum, case 1, iteration      61</div><div> cg_sub: missed minimum, case 1, iteration      62</div><div> cg_sub: missed minimum, case 1, iteration      63</div>
<div> cg_sub: missed minimum, case 1, iteration      64</div><div> cg_sub: missed minimum, case 1, iteration      65</div><div> cg_sub: missed minimum, case 1, iteration      66</div><div> cg_sub: missed minimum, case 1, iteration      67</div>
<div> cg_sub: missed minimum, case 1, iteration      68</div><div> cg_sub: missed minimum, case 1, iteration      69</div><div> cg_sub: missed minimum, case 1, iteration      70</div><div> cg_sub: missed minimum, case 1, iteration      71</div>
<div> cg_sub: missed minimum, case 1, iteration      72</div><div> cg_sub: missed minimum, case 1, iteration      73</div><div> cg_sub: missed minimum, case 1, iteration      74</div><div> cg_sub: missed minimum, case 1, iteration      75</div>
<div> cg_sub: missed minimum, case 1, iteration      76</div><div> cg_sub: missed minimum, case 1, iteration      77</div><div> cg_sub: missed minimum, case 1, iteration      78</div><div> cg_sub: missed minimum, case 1, iteration      79</div>
<div> cg_sub: missed minimum, case 1, iteration      80</div><div> cg_sub: missed minimum, case 1, iteration      81</div><div> cg_sub: missed minimum, case 1, iteration      82</div><div> cg_sub: missed minimum, case 1, iteration      83</div>
<div> cg_sub: missed minimum, case 1, iteration      84</div><div> cg_sub: missed minimum, case 1, iteration      85</div><div> cg_sub: missed minimum, case 1, iteration      86</div><div> cg_sub: missed minimum, case 1, iteration      87</div>
<div> cg_sub: missed minimum, case 1, iteration      88</div><div> cg_sub: missed minimum, case 1, iteration      89</div><div> cg_sub: missed minimum, case 1, iteration      90</div><div> cg_sub: missed minimum, case 1, iteration      91</div>
<div> cg_sub: missed minimum, case 1, iteration      92</div><div> cg_sub: missed minimum, case 1, iteration      93</div><div> cg_sub: missed minimum, case 1, iteration      94</div><div> cg_sub: missed minimum, case 1, iteration      95</div>
<div> cg_sub: missed minimum, case 1, iteration      96</div><div> cg_sub: missed minimum, case 1, iteration      97</div><div> cg_sub: missed minimum, case 1, iteration      98</div><div> cg_sub: missed minimum, case 1, iteration      99</div>
<div> cg_sub: missed minimum, case 1, iteration     100</div><div> cg_sub: missed minimum, case 1, iteration     101</div><div> cg_sub: missed minimum, case 1, iteration     102</div><div> cg_sub: missed minimum, case 1, iteration     103</div>
<div> cg_sub: missed minimum, case 1, iteration     104</div><div> cg_sub: missed minimum, case 1, iteration     105</div><div> cg_sub: missed minimum, case 1, iteration     106</div><div> cg_sub: missed minimum, case 1, iteration     107</div>
<div> cg_sub: missed minimum, case 1, iteration     108</div><div> cg_sub: missed minimum, case 1, iteration     109</div><div> cg_sub: missed minimum, case 1, iteration     110</div><div> cg_sub: missed minimum, case 1, iteration     111</div>
<div> cg_sub: missed minimum, case 1, iteration     112</div><div> cg_sub: missed minimum, case 1, iteration     113</div><div> cg_sub: missed minimum, case 1, iteration     114</div><div> cg_sub: missed minimum, case 1, iteration     115</div>
<div> cg_sub: missed minimum, case 1, iteration     116</div><div> cg_sub: missed minimum, case 1, iteration     117</div><div> cg_sub: missed minimum, case 1, iteration     118</div><div> cg_sub: missed minimum, case 1, iteration     119</div>
<div> cg_sub: missed minimum, case 1, iteration     120</div><div> cg_sub: missed minimum, case 1, iteration     121</div><div> cg_sub: missed minimum, case 1, iteration     122</div><div> cg_sub: missed minimum, case 1, iteration     123</div>
<div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     125</div><div> cg_sub: missed minimum, case 1, iteration     126</div><div> cg_sub: missed minimum, case 1, iteration     127</div>
<div> cg_sub: missed minimum, case 1, iteration     128</div><div> cg_sub: missed minimum, case 1, iteration     129</div><div> cg_sub: missed minimum, case 1, iteration     130</div><div> cg_sub: missed minimum, case 1, iteration     131</div>
<div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     133</div><div> cg_sub: missed minimum, case 1, iteration     134</div><div> cg_sub: missed minimum, case 1, iteration     135</div>
<div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     137</div><div> cg_sub: missed minimum, case 1, iteration     138</div><div> cg_sub: missed minimum, case 1, iteration     139</div>
<div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     141</div><div> cg_sub: missed minimum, case 1, iteration     142</div><div> cg_sub: missed minimum, case 1, iteration     143</div>
<div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     145</div><div> cg_sub: missed minimum, case 1, iteration     146</div><div> cg_sub: missed minimum, case 1, iteration     147</div>
<div> cg_sub: missed minimum, case 1, iteration     148</div><div> cg_sub: missed minimum, case 1, iteration     149</div><div> cg_sub: missed minimum, case 1, iteration     150</div><div> cg_sub: missed minimum, case 1, iteration     151</div>
<div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     153</div><div> cg_sub: missed minimum, case 1, iteration     154</div><div> cg_sub: missed minimum, case 1, iteration     155</div>
<div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     157</div><div> cg_sub: missed minimum, case 1, iteration     158</div><div> cg_sub: missed minimum, case 1, iteration     159</div>
<div> cg_sub: missed minimum, case 1, iteration     160</div><div> cg_sub: missed minimum, case 1, iteration     161</div><div> cg_sub: missed minimum, case 1, iteration     162</div><div> cg_sub: missed minimum, case 1, iteration     163</div>
<div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     165</div><div> cg_sub: missed minimum, case 1, iteration     166</div><div> cg_sub: missed minimum, case 1, iteration     167</div>
<div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 1, iteration     169</div><div> cg_sub: missed minimum, case 1, iteration     170</div><div> cg_sub: missed minimum, case 1, iteration     171</div>
<div> cg_sub: missed minimum, case 1, iteration     172</div><div> cg_sub: missed minimum, case 1, iteration     173</div><div> cg_sub: missed minimum, case 1, iteration     174</div><div> cg_sub: missed minimum, case 1, iteration     175</div>
<div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     177</div><div> cg_sub: missed minimum, case 1, iteration     178</div><div> cg_sub: missed minimum, case 1, iteration     179</div>
<div> cg_sub: missed minimum, case 1, iteration     180</div><div> cg_sub: missed minimum, case 1, iteration     181</div><div> cg_sub: missed minimum, case 1, iteration     182</div><div> cg_sub: missed minimum, case 1, iteration     183</div>
<div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     185</div><div> cg_sub: missed minimum, case 1, iteration     186</div><div> cg_sub: missed minimum, case 1, iteration     187</div>
<div> cg_sub: missed minimum, case 1, iteration     188</div><div> cg_sub: missed minimum, case 1, iteration     189</div><div> cg_sub: missed minimum, case 1, iteration     190</div><div> cg_sub: missed minimum, case 1, iteration     191</div>
<div> cg_sub: missed minimum, case 1, iteration     192</div><div> cg_sub: missed minimum, case 1, iteration     193</div><div> cg_sub: missed minimum, case 1, iteration     194</div><div> cg_sub: missed minimum, case 1, iteration     195</div>
<div> cg_sub: missed minimum, case 1, iteration     196</div><div> cg_sub: missed minimum, case 1, iteration     197</div><div> cg_sub: missed minimum, case 1, iteration     198</div><div> cg_sub: missed minimum, case 1, iteration     199</div>
<div> cg_sub: missed minimum, case 1, iteration     200</div><div> cg_sub: missed minimum, case 1, iteration     201</div><div> cg_sub: missed minimum, case 1, iteration     202</div><div> cg_sub: missed minimum, case 1, iteration     203</div>
<div> cg_sub: missed minimum, case 1, iteration     204</div><div> cg_sub: missed minimum, case 1, iteration     205</div><div> cg_sub: missed minimum, case 1, iteration     206</div><div> cg_sub: missed minimum, case 1, iteration     207</div>
<div> cg_sub: missed minimum, case 1, iteration     208</div><div> cg_sub: missed minimum, case 1, iteration     209</div><div> cg_sub: missed minimum, case 1, iteration     210</div><div> cg_sub: missed minimum, case 1, iteration     211</div>
<div> cg_sub: missed minimum, case 1, iteration     212</div><div> cg_sub: missed minimum, case 1, iteration     213</div><div> cg_sub: missed minimum, case 1, iteration     214</div><div> cg_sub: missed minimum, case 1, iteration     215</div>
<div> cg_sub: missed minimum, case 1, iteration     216</div><div> cg_sub: missed minimum, case 1, iteration     217</div><div> cg_sub: missed minimum, case 1, iteration     218</div><div> cg_sub: missed minimum, case 1, iteration     219</div>
<div> cg_sub: missed minimum, case 1, iteration     220</div><div> cg_sub: missed minimum, case 1, iteration     221</div><div> cg_sub: missed minimum, case 1, iteration     222</div><div> cg_sub: missed minimum, case 1, iteration     223</div>
<div> cg_sub: missed minimum, case 1, iteration     224</div><div> cg_sub: missed minimum, case 1, iteration     225</div><div> cg_sub: missed minimum, case 1, iteration     226</div><div> cg_sub: missed minimum, case 1, iteration     227</div>
<div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     229</div><div> cg_sub: missed minimum, case 1, iteration     230</div><div> cg_sub: missed minimum, case 1, iteration     231</div>
<div> cg_sub: missed minimum, case 1, iteration     232</div><div> cg_sub: missed minimum, case 1, iteration     233</div><div> cg_sub: missed minimum, case 1, iteration     234</div><div> cg_sub: missed minimum, case 1, iteration     235</div>
<div> cg_sub: missed minimum, case 1, iteration     236</div><div> cg_sub: missed minimum, case 1, iteration     237</div><div> cg_sub: missed minimum, case 1, iteration     238</div><div> cg_sub: missed minimum, case 1, iteration     239</div>
<div> cg_sub: missed minimum, case 1, iteration     240</div><div> cg_sub: missed minimum, case 1, iteration     241</div><div> cg_sub: missed minimum, case 1, iteration     242</div><div> cg_sub: missed minimum, case 1, iteration     243</div>
<div> cg_sub: missed minimum, case 1, iteration     244</div><div> cg_sub: missed minimum, case 1, iteration     245</div><div> cg_sub: missed minimum, case 1, iteration     246</div><div> cg_sub: missed minimum, case 1, iteration     247</div>
<div> cg_sub: missed minimum, case 1, iteration     248</div><div> cg_sub: missed minimum, case 1, iteration     249</div><div>Step   44    2  -250.540993  -250.540271  -250.540190  250</div><div> cg_sub: missed minimum, case 3, iteration      57</div>
<div> cg_sub: missed minimum, case 1, iteration      61</div><div> cg_sub: missed minimum, case 1, iteration     105</div><div> cg_sub: missed minimum, case 1, iteration     107</div><div> cg_sub: missed minimum, case 1, iteration     108</div>
<div> cg_sub: missed minimum, case 1, iteration     109</div><div> cg_sub: missed minimum, case 1, iteration     110</div><div> cg_sub: missed minimum, case 2, iteration     111</div><div> cg_sub: missed minimum, case 2, iteration     112</div>
<div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     158</div><div> cg_sub: missed minimum, case 1, iteration     242</div>
<div> cg_sub: missed minimum, case 1, iteration     243</div><div> cg_sub: missed minimum, case 1, iteration     244</div><div> cg_sub: missed minimum, case 1, iteration     245</div><div> cg_sub: missed minimum, case 1, iteration     246</div>
<div> cg_sub: missed minimum, case 1, iteration     247</div><div> cg_sub: missed minimum, case 1, iteration     248</div><div> cg_sub: missed minimum, case 1, iteration     249</div><div>Step   45    2  -252.223624  -252.222900  -252.222804  250</div>
<div> cg_sub: missed minimum, case 1, iteration     157</div><div> cg_sub: missed minimum, case 1, iteration     200</div><div> cg_sub: missed minimum, case 1, iteration     240</div><div>Step   46    3  -256.212770  -256.214820  -256.214692  250</div>
<div> cg_sub: missed minimum, case 1, iteration     182</div><div> cg_sub: missed minimum, case 1, iteration     187</div><div>Step   47    4  -261.167006  -261.168014  -261.167848  250</div><div> cg_sub: missed minimum, case 1, iteration      52</div>
<div> cg_sub: missed minimum, case 1, iteration      55</div><div> cg_sub: missed minimum, case 1, iteration      57</div><div> cg_sub: missed minimum, case 1, iteration      59</div><div> cg_sub: missed minimum, case 1, iteration      63</div>
<div> cg_sub: missed minimum, case 1, iteration      64</div><div> cg_sub: missed minimum, case 1, iteration      65</div><div> cg_sub: missed minimum, case 1, iteration      66</div><div> cg_sub: missed minimum, case 1, iteration      69</div>
<div> cg_sub: missed minimum, case 1, iteration      71</div><div> cg_sub: missed minimum, case 1, iteration      72</div><div> cg_sub: missed minimum, case 1, iteration      73</div><div> cg_sub: missed minimum, case 1, iteration      74</div>
<div> cg_sub: missed minimum, case 1, iteration      75</div><div> cg_sub: missed minimum, case 1, iteration      76</div><div> cg_sub: missed minimum, case 1, iteration      77</div><div> cg_sub: missed minimum, case 1, iteration      78</div>
<div> cg_sub: missed minimum, case 1, iteration      79</div><div> cg_sub: missed minimum, case 1, iteration      80</div><div> cg_sub: missed minimum, case 1, iteration      81</div><div> cg_sub: missed minimum, case 1, iteration      82</div>
<div> cg_sub: missed minimum, case 1, iteration      83</div><div> cg_sub: missed minimum, case 1, iteration      84</div><div> cg_sub: missed minimum, case 1, iteration      85</div><div> cg_sub: missed minimum, case 1, iteration      86</div>
<div> cg_sub: missed minimum, case 1, iteration      87</div><div> cg_sub: missed minimum, case 1, iteration      88</div><div> cg_sub: missed minimum, case 1, iteration      89</div><div> cg_sub: missed minimum, case 1, iteration      90</div>
<div> cg_sub: missed minimum, case 1, iteration      91</div><div> cg_sub: missed minimum, case 1, iteration      92</div><div> cg_sub: missed minimum, case 1, iteration      93</div><div> cg_sub: missed minimum, case 1, iteration      94</div>
<div> cg_sub: missed minimum, case 1, iteration      95</div><div> cg_sub: missed minimum, case 1, iteration      96</div><div> cg_sub: missed minimum, case 1, iteration      97</div><div> cg_sub: missed minimum, case 1, iteration      98</div>
<div> cg_sub: missed minimum, case 1, iteration      99</div><div> cg_sub: missed minimum, case 1, iteration     100</div><div> cg_sub: missed minimum, case 1, iteration     101</div><div> cg_sub: missed minimum, case 1, iteration     102</div>
<div> cg_sub: missed minimum, case 1, iteration     103</div><div> cg_sub: missed minimum, case 1, iteration     104</div><div> cg_sub: missed minimum, case 1, iteration     105</div><div> cg_sub: missed minimum, case 1, iteration     106</div>
<div> cg_sub: missed minimum, case 1, iteration     107</div><div> cg_sub: missed minimum, case 1, iteration     108</div><div> cg_sub: missed minimum, case 1, iteration     109</div><div> cg_sub: missed minimum, case 1, iteration     110</div>
<div> cg_sub: missed minimum, case 1, iteration     111</div><div> cg_sub: missed minimum, case 1, iteration     112</div><div> cg_sub: missed minimum, case 1, iteration     113</div><div> cg_sub: missed minimum, case 1, iteration     114</div>
<div> cg_sub: missed minimum, case 1, iteration     115</div><div> cg_sub: missed minimum, case 1, iteration     116</div><div> cg_sub: missed minimum, case 1, iteration     117</div><div> cg_sub: missed minimum, case 1, iteration     118</div>
<div> cg_sub: missed minimum, case 1, iteration     119</div><div> cg_sub: missed minimum, case 1, iteration     120</div><div> cg_sub: missed minimum, case 1, iteration     121</div><div> cg_sub: missed minimum, case 1, iteration     122</div>
<div> cg_sub: missed minimum, case 1, iteration     123</div><div> cg_sub: missed minimum, case 1, iteration     124</div><div> cg_sub: missed minimum, case 1, iteration     125</div><div> cg_sub: missed minimum, case 1, iteration     126</div>
<div> cg_sub: missed minimum, case 1, iteration     127</div><div> cg_sub: missed minimum, case 1, iteration     128</div><div> cg_sub: missed minimum, case 1, iteration     129</div><div> cg_sub: missed minimum, case 1, iteration     130</div>
<div> cg_sub: missed minimum, case 1, iteration     131</div><div> cg_sub: missed minimum, case 1, iteration     132</div><div> cg_sub: missed minimum, case 1, iteration     133</div><div> cg_sub: missed minimum, case 1, iteration     134</div>
<div> cg_sub: missed minimum, case 1, iteration     135</div><div> cg_sub: missed minimum, case 1, iteration     136</div><div> cg_sub: missed minimum, case 1, iteration     137</div><div> cg_sub: missed minimum, case 1, iteration     138</div>
<div> cg_sub: missed minimum, case 1, iteration     139</div><div> cg_sub: missed minimum, case 1, iteration     140</div><div> cg_sub: missed minimum, case 1, iteration     141</div><div> cg_sub: missed minimum, case 1, iteration     142</div>
<div> cg_sub: missed minimum, case 1, iteration     143</div><div> cg_sub: missed minimum, case 1, iteration     144</div><div> cg_sub: missed minimum, case 1, iteration     145</div><div> cg_sub: missed minimum, case 1, iteration     146</div>
<div> cg_sub: missed minimum, case 1, iteration     147</div><div> cg_sub: missed minimum, case 1, iteration     148</div><div> cg_sub: missed minimum, case 1, iteration     149</div><div> cg_sub: missed minimum, case 1, iteration     150</div>
<div> cg_sub: missed minimum, case 1, iteration     151</div><div> cg_sub: missed minimum, case 1, iteration     152</div><div> cg_sub: missed minimum, case 1, iteration     153</div><div> cg_sub: missed minimum, case 1, iteration     154</div>
<div> cg_sub: missed minimum, case 1, iteration     155</div><div> cg_sub: missed minimum, case 1, iteration     156</div><div> cg_sub: missed minimum, case 1, iteration     157</div><div> cg_sub: missed minimum, case 1, iteration     158</div>
<div> cg_sub: missed minimum, case 1, iteration     159</div><div> cg_sub: missed minimum, case 1, iteration     160</div><div> cg_sub: missed minimum, case 1, iteration     161</div><div> cg_sub: missed minimum, case 1, iteration     162</div>
<div> cg_sub: missed minimum, case 1, iteration     163</div><div> cg_sub: missed minimum, case 1, iteration     164</div><div> cg_sub: missed minimum, case 1, iteration     165</div><div> cg_sub: missed minimum, case 1, iteration     166</div>
<div> cg_sub: missed minimum, case 1, iteration     167</div><div> cg_sub: missed minimum, case 1, iteration     168</div><div> cg_sub: missed minimum, case 1, iteration     169</div><div> cg_sub: missed minimum, case 1, iteration     170</div>
<div> cg_sub: missed minimum, case 1, iteration     171</div><div> cg_sub: missed minimum, case 1, iteration     172</div><div> cg_sub: missed minimum, case 1, iteration     173</div><div> cg_sub: missed minimum, case 1, iteration     174</div>
<div> cg_sub: missed minimum, case 1, iteration     175</div><div> cg_sub: missed minimum, case 1, iteration     176</div><div> cg_sub: missed minimum, case 1, iteration     177</div><div> cg_sub: missed minimum, case 1, iteration     178</div>
<div> cg_sub: missed minimum, case 1, iteration     179</div><div> cg_sub: missed minimum, case 1, iteration     180</div><div> cg_sub: missed minimum, case 1, iteration     181</div><div> cg_sub: missed minimum, case 1, iteration     182</div>
<div> cg_sub: missed minimum, case 1, iteration     183</div><div> cg_sub: missed minimum, case 1, iteration     184</div><div> cg_sub: missed minimum, case 1, iteration     185</div><div> cg_sub: missed minimum, case 1, iteration     186</div>
<div> cg_sub: missed minimum, case 1, iteration     187</div><div> cg_sub: missed minimum, case 1, iteration     188</div><div> cg_sub: missed minimum, case 1, iteration     189</div><div> cg_sub: missed minimum, case 1, iteration     190</div>
<div> cg_sub: missed minimum, case 1, iteration     191</div><div> cg_sub: missed minimum, case 1, iteration     192</div><div> cg_sub: missed minimum, case 1, iteration     193</div><div> cg_sub: missed minimum, case 1, iteration     194</div>
<div> cg_sub: missed minimum, case 1, iteration     195</div><div> cg_sub: missed minimum, case 1, iteration     196</div><div> cg_sub: missed minimum, case 1, iteration     197</div><div> cg_sub: missed minimum, case 1, iteration     198</div>
<div> cg_sub: missed minimum, case 1, iteration     199</div><div> cg_sub: missed minimum, case 1, iteration     200</div><div> cg_sub: missed minimum, case 1, iteration     201</div><div> cg_sub: missed minimum, case 1, iteration     202</div>
<div> cg_sub: missed minimum, case 1, iteration     203</div><div> cg_sub: missed minimum, case 1, iteration     204</div><div> cg_sub: missed minimum, case 1, iteration     205</div><div> cg_sub: missed minimum, case 1, iteration     206</div>
<div> cg_sub: missed minimum, case 1, iteration     207</div><div> cg_sub: missed minimum, case 1, iteration     208</div><div> cg_sub: missed minimum, case 1, iteration     209</div><div> cg_sub: missed minimum, case 1, iteration     210</div>
<div> cg_sub: missed minimum, case 1, iteration     211</div><div> cg_sub: missed minimum, case 1, iteration     212</div><div> cg_sub: missed minimum, case 1, iteration     213</div><div> cg_sub: missed minimum, case 1, iteration     214</div>
<div> cg_sub: missed minimum, case 1, iteration     215</div><div> cg_sub: missed minimum, case 1, iteration     216</div><div> cg_sub: missed minimum, case 1, iteration     217</div><div> cg_sub: missed minimum, case 1, iteration     218</div>
<div> cg_sub: missed minimum, case 1, iteration     219</div><div> cg_sub: missed minimum, case 1, iteration     220</div><div> cg_sub: missed minimum, case 1, iteration     221</div><div> cg_sub: missed minimum, case 1, iteration     222</div>
<div> cg_sub: missed minimum, case 1, iteration     223</div><div> cg_sub: missed minimum, case 1, iteration     224</div><div> cg_sub: missed minimum, case 1, iteration     225</div><div> cg_sub: missed minimum, case 1, iteration     226</div>
<div> cg_sub: missed minimum, case 1, iteration     227</div><div> cg_sub: missed minimum, case 1, iteration     228</div><div> cg_sub: missed minimum, case 1, iteration     229</div><div> cg_sub: missed minimum, case 1, iteration     230</div>
<div> cg_sub: missed minimum, case 1, iteration     231</div><div> cg_sub: missed minimum, case 1, iteration     232</div><div> cg_sub: missed minimum, case 1, iteration     233</div><div> cg_sub: missed minimum, case 1, iteration     234</div>
<div> cg_sub: missed minimum, case 1, iteration     235</div><div> cg_sub: missed minimum, case 1, iteration     236</div><div> cg_sub: missed minimum, case 1, iteration     237</div><div> cg_sub: missed minimum, case 1, iteration     238</div>
<div> cg_sub: missed minimum, case 1, iteration     239</div><div> cg_sub: missed minimum, case 1, iteration     240</div><div> cg_sub: missed minimum, case 1, iteration     241</div><div> cg_sub: missed minimum, case 1, iteration     242</div>
<div> cg_sub: missed minimum, case 1, iteration     243</div><div> cg_sub: missed minimum, case 1, iteration     244</div><div> cg_sub: missed minimum, case 1, iteration     245</div><div> cg_sub: missed minimum, case 1, iteration     246</div>
<div> cg_sub: missed minimum, case 1, iteration     247</div><div> cg_sub: missed minimum, case 1, iteration     248</div><div> cg_sub: missed minimum, case 1, iteration     249</div><div>Step   48    4  -268.149283  -268.150663  -268.150484  250</div>
<div> cg_sub: missed minimum, case 1, iteration     102</div><div>Step   49    4  -269.461276  -269.463947  -269.463758  250</div><div><br></div><div> * Physical Quantities at step:   50</div><div> cg_sub: missed minimum, case 1, iteration      82</div>
<div>NOTE: eigenvalues are not computed without ortho</div><div>Occupations  :</div><div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div> 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000001 1.000004 1.006668 1.068678 0.424098</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div>
<div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000</div><div>Â 1.000000 1.000000 1.000000 1.000000 1.000000 1.000001 1.000004 1.006659 1.068645 0.425244</div>
<div><br></div><div>Â Spin contamination: s(s+1)= 0.65 (Becke) Â 0.26 (expected)</div><div><br></div><div><br></div><div>Â Â Â Â Â Â Â Â total energy = Â Â -271.69226180917 Hartree a.u.</div><div>Â Â Â Â Â Â Â kinetic energy = Â Â Â 487.43333 Hartree a.u.</div>
<div>Â Â Â Â electrostatic energy = Â Â -509.32392 Hartree a.u.</div><div>Â Â Â Â Â Â Â Â Â Â Â Â Â esr = Â Â Â Â 0.00003 Hartree a.u.</div><div>Â Â Â Â Â Â Â Â Â Â Â Â eself = Â Â Â 638.30765 Hartree a.u.</div><div>Â Â Â pseudopotential energy = Â Â Â 113.88707 Hartree a.u.</div>
<div>Â n-l pseudopotential energy = Â Â -302.60399 Hartree a.u.</div><div>Â exchange-correlation energy = Â Â Â -61.08475 Hartree a.u.</div><div>Â Â Â Â Â Â average potential = Â Â Â Â 0.00000 Hartree a.u.</div><div><br></div>
<div><br></div><div><br></div><div>Â Â Eigenvalues (eV), kp = Â 1 , spin = Â 1</div><div><br></div><div>Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00</div><div>Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00</div>
<div>Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00</div><div>Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00</div><div><br></div><div>Â Â Eigenvalues (eV), kp = Â 1 , spin = Â 2</div>
<div><br></div><div>Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00</div><div>Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00</div><div>Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00</div>
<div>Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00 Â Â 0.00</div><div>Â </div><div>Â </div><div>Â Â CELL_PARAMETERS</div><div>Â Â 4.40577754 Â Â 4.44319314 Â Â 0.54746092</div><div>Â Â 4.45499228 Â Â 0.49928954 Â Â 4.43565830</div>
<div>Â Â 0.52567993 Â Â 4.46422058 Â Â 4.40747942</div><div><br></div><div>Â Â System Density [g/cm^3] : Â Â -0.6239</div><div><br></div><div><br></div><div>Â Â Center of mass square displacement (a.u.): Â 2.859804</div><div><br>
</div><div>Â Â Total stress (GPa)</div><div>Â Â Â 1117.58294409 Â Â -2257.01356979 Â Â -2412.78843980</div><div>Â Â -2257.01356957 Â Â Â 933.70387913 Â Â -2345.37626350</div><div>Â Â -2412.78843934 Â Â -2345.37626320 Â Â Â 1076.73890117</div>
<div>  ATOMIC_POSITIONS</div><div>  Ni  0.788538E-03  0.725542E-03  0.507342E-03</div><div>  Ni  0.442425E+01  0.247656E+01  0.249471E+01</div><div>  Ni  0.247599E+01  0.444520E+01  0.246643E+01</div><div>  Ni  0.249439E+01  0.246653E+01  0.443505E+01</div>
<div>  Ni  0.220353E+01  0.222813E+01  0.263815E+00</div><div>  Ni  0.222326E+01  0.250369E+00  0.223261E+01</div><div>  Ni  0.273027E+00  0.221759E+01  0.220398E+01</div><div>  Ni  0.469763E+01  0.469476E+01  0.469767E+01</div>
<div> </div><div>  ATOMIC_VELOCITIES</div><div>  Ni  0.132689E-03  0.136572E-03  0.980878E-04</div><div>  Ni  -0.487560E-04 -0.724955E-04 -0.318949E-04</div><div>  Ni  -0.319017E-04  0.688590E-05 -0.137045E-04</div><div>
  Ni  -0.149300E-03 -0.130034E-03 -0.100737E-03</div><div>  Ni  0.525778E-04  0.589791E-04  0.123833E-03</div><div>  Ni  0.186932E-03  0.117479E-03  0.754487E-04</div><div>  Ni  -0.767412E-04 -0.531815E-04 -0.140790E-04</div>
<div>  Ni  -0.655006E-04 -0.642048E-04 -0.136954E-03</div><div> </div><div><br></div><div><br></div><div>  Partial temperatures (for each ionic specie) </div><div>  Species  Temp (K)  Mean Square Displacement (a.u.)</div>
<div>    1  5.21E+00   1.8926E+00</div><div> </div><div>    nfi  tempp       E -T.S-mu.nbsp     +K_p #Iter</div><div>Step   50    5  -271.692262  -271.692242  -271.692044  250</div><div><br></div>
<div>  writing restart file: /home/ras256us/calc/pspot/temp/nio_94.save</div><div>  restart file written in   0.368 sec.</div><div><br></div><div><br></div><div><br></div><div>  Averaged Physical Quantities</div><div>
           accumulated    this run</div><div>  ekinc     :     0.00000    0.00000 (AU)</div><div>  ekin      :    349.55465   349.55465 (AU)</div><div>  epot      :   -413.82354   -413.82354 (AU)</div>
<div>  total energy  :   -243.80016   -243.80016 (AU)</div><div>  temperature  :     0.68442    0.68442 (K )</div><div>  enthalpy    :     0.00000    0.00000 (AU)</div><div>  econs     :   -243.80045   -243.80045 (AU)</div>
<div>  pressure    :    813.67589   813.67589 (Gpa)</div><div>  volume     :   -324.68431   -324.68431 (AU)</div><div><br></div><div><br></div><div>   initialize  :    3.61s CPU    4.23s WALL (    1 calls)</div>
<div>   main_loop   :  1965.82s CPU  1988.72s WALL (    50 calls)</div><div><br></div><div>   Called by main_loop:</div><div>   formf     :    0.01s CPU    0.02s WALL (    51 calls)</div><div>   move_electro :  1849.27s CPU  1871.38s WALL (    50 calls)</div>
<div>   gram     :   285.82s CPU   286.69s WALL (  26509 calls)</div><div>   strucf    :    0.00s CPU    0.00s WALL (    51 calls)</div><div>   calbec    :   64.35s CPU   64.66s WALL (  91632 calls)</div>
<div><br></div><div>   Called by move_electrons:</div><div>   rhoofr    :   537.71s CPU   544.94s WALL (  60119 calls)</div><div>   vofrho    :   433.94s CPU   439.71s WALL (  60119 calls)</div><div>   dforce    :   295.86s CPU   300.49s WALL ( 1265200 calls)</div>
<div>   calphi    :    0.18s CPU    0.20s WALL (  12244 calls)</div><div>   nlfl     :    0.01s CPU    0.01s WALL (    50 calls)</div><div><br></div><div>   Small boxes:</div><div><br></div><div>   Low-level routines:</div>
<div>   prefor    :    0.23s CPU    0.22s WALL (  12345 calls)</div><div>   nlfq     :    0.16s CPU    0.17s WALL (    50 calls)</div><div>   nlsm1     :   64.24s CPU   64.53s WALL (  91632 calls)</div>
<div>   nlsm2     :    0.23s CPU    0.24s WALL (   100 calls)</div><div>   fft      :   114.72s CPU   116.68s WALL (  781547 calls)</div><div>   ffts     :   19.39s CPU   19.42s WALL (  120238 calls)</div>
<div>   fftw     :   497.62s CPU   505.57s WALL ( 4935160 calls)</div><div>   fft_scatter  :   388.26s CPU   392.44s WALL ( 5836945 calls)</div><div>   betagx    :   116.04s CPU   116.76s WALL (    2 calls)</div>
<div>   qradx     :    0.00s CPU    0.00s WALL (    2 calls)</div><div>   gram     :   285.82s CPU   286.69s WALL (  26509 calls)</div><div>   nlinit    :    3.58s CPU    3.70s WALL (    1 calls)</div>
<div>   init_dim   :    0.01s CPU    0.05s WALL (    1 calls)</div><div>   newnlinit   :   116.72s CPU   117.42s WALL (    51 calls)</div><div>   from_scratch :    0.02s CPU    0.04s WALL (    1 calls)</div>
<div>   runcg_uspp  :  1849.27s CPU  1871.36s WALL (    50 calls)</div><div>   inner_loop  :   827.98s CPU   840.92s WALL (  12244 calls)</div><div>   rotate    :   47.21s CPU   47.27s WALL (  60119 calls)</div>
<div>   calcmt    :    1.82s CPU    1.86s WALL (  24438 calls)</div><div>   pc2      :   32.71s CPU   32.84s WALL (  36582 calls)</div><div>   pcdaga2    :   79.28s CPU   79.43s WALL (  12194 calls)</div>
<div>   xminus1    :    0.10s CPU    0.10s WALL (  24388 calls)</div><div>   emass_p_tpa  :    0.00s CPU    0.00s WALL (    50 calls)</div><div> </div><div> </div><div>   CP      : 32m50.83s CPU   33m14.85s WALL</div>
<div><br></div><div>Â </div><div>Â Â This run was terminated on: Â 10:22:14 Â 26Jul2014 Â Â Â Â Â Â </div><div><br></div><div>=------------------------------------------------------------------------------=</div><div>Â Â JOB DONE.</div>
<div>=------------------------------------------------------------------------------=</div></div><div><br></div>-- <br>Thanks<div>
Ravi</div>
</div>