#
#   a_vector =         5.9738018064        0.0000000000        0.0000000000
#   b_vector =        -2.9869009032        5.1734641215        0.0000000000
#   c_vector =         0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      25 )
    1    0.000000000    3.448976081    5.814541514    0.000000    0.000000    0.000000
    2    2.986900903    1.724488041    2.908142938    0.000000    0.000000   -0.007838
    3    2.986900903    1.724488041    8.720940090   -0.000000    0.000000    0.007838
 cps and forc at (iter_ion, iter_total =     2      34 )
    1    0.000000000    3.448976081    5.814541514   -0.000000    0.000000    0.000000
    2    2.986900903    1.724488041    2.892466103    0.000000    0.000000   -0.004584
    3    2.986900903    1.724488041    8.736616926    0.000000    0.000000    0.004584
 cps and forc at (iter_ion, iter_total =     3      45 )
    1    0.000000000    3.448976081    5.814541514   -0.000000   -0.000000   -0.000000
    2    2.986900903    1.724488041    2.870379638    0.000000    0.000000   -0.000116
    3    2.986900903    1.724488041    8.758703390    0.000000    0.000000    0.000116
#
#   a_vector =         5.9738018064        0.0000000000        0.0000000000
#   b_vector =        -2.9869009032        5.1734641215        0.0000000000
#   c_vector =         0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      70 )
    1    0.000000000    3.448976081    5.814541514    0.000000    0.000000   -0.000000
    2    2.986900903    1.724488041    2.870379638    0.000000    0.000000   -0.000048
    3    2.986900903    1.724488041    8.758703390   -0.000000   -0.000000    0.000048
#
#   a_vector =         5.9738018064        0.0000000000        0.0000000000
#   b_vector =        -2.9869009032        5.1734641215        0.0000000000
#   c_vector =         0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      95 )
    1    0.000000000    3.448976081    5.814541514   -0.000000    0.000000    0.000000
    2    2.986900903    1.724488041    2.870379638   -0.000000    0.000000   -0.000011
    3    2.986900903    1.724488041    8.758703390    0.000000   -0.000000    0.000011
#
#   a_vector =         5.9736536980       -0.0000000000        0.0000000000
#   b_vector =        -2.9868268490        5.1733358559        0.0000000000
#   c_vector =         0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     105 )
    1    0.000000000    3.448890571    5.814541514    0.000000    0.000000    0.000000
    2    2.986826849    1.724445285    2.870379638    0.000000    0.000000   -0.000031
    3    2.986826849    1.724445285    8.758703390    0.000000    0.000000    0.000031
#
#   a_vector =         5.9734700906       -0.0000000000        0.0000000000
#   b_vector =        -2.9867350453        5.1731768472        0.0000000000
#   c_vector =         0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     116 )
    1    0.000000000    3.448784565    5.814541514    0.000000   -0.000000    0.000000
    2    2.986735045    1.724392282    2.870379638   -0.000000    0.000000   -0.000048
    3    2.986735045    1.724392282    8.758703390    0.000000    0.000000    0.000048
#
#   a_vector =         5.9733885394       -0.0000000000        0.0000000000
#   b_vector =        -2.9866942697        5.1731062218        0.0000000000
#   c_vector =         0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     119 )
    1    0.000000000    3.448737481    5.814541514    0.000000   -0.000000    0.000000
    2    2.986694270    1.724368741    2.870379638    0.000000    0.000000   -0.000040
    3    2.986694270    1.724368741    8.758703390    0.000000    0.000000    0.000040
#
#   a_vector =         5.9652890340       -0.0000000000        0.0000000000
#   b_vector =        -2.9826445170        5.1660918444       -0.0000000000
#   c_vector =         0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     129 )
    1    0.000000000    3.444061230    5.814541514    0.000000    0.000000    0.000000
    2    2.982644517    1.722030615    2.870379638   -0.000000    0.000000   -0.000599
    3    2.982644517    1.722030615    8.758703390    0.000000    0.000000    0.000599
 cps and forc at (iter_ion, iter_total =     2     134 )
    1    0.000000000    3.444061230    5.814541514    0.000000    0.000000    0.000000
    2    2.982644517    1.722030615    2.868281764    0.000000   -0.000000   -0.000177
    3    2.982644517    1.722030615    8.760801265    0.000000   -0.000000    0.000177
#
#   a_vector =         5.9596212022       -0.0000000000        0.0000000000
#   b_vector =        -2.9798106011        5.1611833581       -0.0000000000
#   c_vector =         0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     144 )
    1    0.000000000    3.440788905    5.814541514   -0.000000    0.000000   -0.000000
    2    2.979810601    1.720394453    2.868281764    0.000000   -0.000000   -0.000573
    3    2.979810601    1.720394453    8.760801265    0.000000   -0.000000    0.000573
 cps and forc at (iter_ion, iter_total =     2     149 )
    1    0.000000000    3.440788905    5.814541514    0.000000    0.000000    0.000000
    2    2.979810601    1.720394453    2.866277742    0.000000   -0.000000   -0.000170
    3    2.979810601    1.720394453    8.762805287   -0.000000   -0.000000    0.000170
#
#   a_vector =         5.9555734554       -0.0000000000        0.0000000000
#   b_vector =        -2.9777867277        5.1576779064       -0.0000000000
#   c_vector =         0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     157 )
    1    0.000000000    3.438451938    5.814541514    0.000000   -0.000000    0.000000
    2    2.977786728    1.719225969    2.866277742    0.000000    0.000000   -0.000438
    3    2.977786728    1.719225969    8.762805287    0.000000    0.000000    0.000438
#
#   a_vector =         5.9530004070       -0.0000000000        0.0000000000
#   b_vector =        -2.9765002035        5.1554495812       -0.0000000000
#   c_vector =        -0.0000000000        0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     164 )
    1    0.000000000    3.436966387    5.814541514    0.000000    0.000000    0.000000
    2    2.976500204    1.718483194    2.866277742   -0.000000   -0.000000   -0.000628
    3    2.976500204    1.718483194    8.762805287   -0.000000   -0.000000    0.000628
 cps and forc at (iter_ion, iter_total =     2     169 )
    1    0.000000000    3.436966387    5.814541514    0.000000    0.000000   -0.000000
    2    2.976500204    1.718483194    2.864081150    0.000000   -0.000000   -0.000191
    3    2.976500204    1.718483194    8.765001879    0.000000   -0.000000    0.000191
#
#   a_vector =         5.9508835781       -0.0000000000        0.0000000000
#   b_vector =        -2.9754417890        5.1536163536       -0.0000000000
#   c_vector =        -0.0000000000       -0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     176 )
    1    0.000000000    3.435744236    5.814541514   -0.000000   -0.000000    0.000000
    2    2.975441789    1.717872118    2.864081150   -0.000000    0.000000   -0.000333
    3    2.975441789    1.717872118    8.765001879   -0.000000    0.000000    0.000333
#
#   a_vector =         5.9495605940       -0.0000000000        0.0000000000
#   b_vector =        -2.9747802970        5.1524706158       -0.0000000000
#   c_vector =        -0.0000000000       -0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     183 )
    1   -0.000000000    3.434980411    5.814541514    0.000000    0.000000    0.000000
    2    2.974780297    1.717490205    2.864081150    0.000000    0.000000   -0.000428
    3    2.974780297    1.717490205    8.765001879    0.000000    0.000000    0.000428
#
#   a_vector =         5.9487219728       -0.0000000000        0.0000000000
#   b_vector =        -2.9743609864        5.1517443485       -0.0000000000
#   c_vector =        -0.0000000000       -0.0000000000       37.7945198430
#   ntyp =        2 natm =        3
# (natm->type)     1    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     190 )
    1   -0.000000000    3.434496232    5.814541514   -0.000000    0.000000    0.000000
    2    2.974360986    1.717248116    2.864081150    0.000000   -0.000000   -0.000485
    3    2.974360986    1.717248116    8.765001879    0.000000   -0.000000    0.000485
