#
#   a_vector =         5.9738018064        0.0000000000        0.0000000000
#   b_vector =        -2.9869009032        5.1734641215        0.0000000000
#   c_vector =         0.0000000000        0.0000000000       23.2407951145
#   ntyp =        2 natm =        6
# (natm->type)     1    1    2    2    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      16 )
    1    0.000000000    3.448976081    5.810198779    0.000000   -0.000000    0.000000
    2    2.986900903    1.724488041   17.430596336    0.000000    0.000000    0.000000
    3    0.000000000    3.448976081   14.525496947   -0.000000   -0.000000   -0.008160
    4    2.986900903    1.724488041    2.905099389    0.000000    0.000000   -0.008160
    5    0.000000000    3.448976081   20.335695725   -0.000000   -0.000000    0.008160
    6    2.986900903    1.724488041    8.715298168    0.000000    0.000000    0.008160
 cps and forc at (iter_ion, iter_total =     2      23 )
    1    0.000000000    3.448976081    5.810198779   -0.000000   -0.000000   -0.000000
    2    2.986900903    1.724488041   17.430596336    0.000000    0.000000    0.000000
    3    0.000000000    3.448976081   14.513257581    0.000000   -0.000000   -0.005587
    4    2.986900903    1.724488041    2.892860023    0.000000    0.000000   -0.005587
    5    0.000000000    3.448976081   20.347935091   -0.000000   -0.000000    0.005587
    6    2.986900903    1.724488041    8.727537534    0.000000    0.000000    0.005587
 cps and forc at (iter_ion, iter_total =     3      32 )
    1    0.000000000    3.448976081    5.810198779   -0.000000   -0.000000    0.000000
    2    2.986900903    1.724488041   17.430596336   -0.000000    0.000000   -0.000000
    3    0.000000000    3.448976081   14.486682365   -0.000000   -0.000000   -0.000150
    4    2.986900903    1.724488041    2.866284807    0.000000    0.000000   -0.000150
    5    0.000000000    3.448976081   20.374510307    0.000000   -0.000000    0.000150
    6    2.986900903    1.724488041    8.754112750    0.000000    0.000000    0.000150
#
#   a_vector =         5.9738018064        0.0000000000        0.0000000000
#   b_vector =        -2.9869009032        5.1734641215        0.0000000000
#   c_vector =         0.0000000000        0.0000000000       23.2407951145
#   ntyp =        2 natm =        6
# (natm->type)     1    1    2    2    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      48 )
    1    0.000000000    3.448976081    5.810198779    0.000000    0.000000    0.000000
    2    2.986900903    1.724488041   17.430596336    0.000000    0.000000   -0.000000
    3    0.000000000    3.448976081   14.486682365   -0.000000   -0.000000   -0.000096
    4    2.986900903    1.724488041    2.866284807    0.000000    0.000000   -0.000096
    5    0.000000000    3.448976081   20.374510307   -0.000000   -0.000000    0.000096
    6    2.986900903    1.724488041    8.754112750    0.000000   -0.000000    0.000096
#
#   a_vector =         5.9738018064        0.0000000000        0.0000000000
#   b_vector =        -2.9869009032        5.1734641215        0.0000000000
#   c_vector =         0.0000000000        0.0000000000       23.2407951145
#   ntyp =        2 natm =        6
# (natm->type)     1    1    2    2    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      65 )
    1    0.000000000    3.448976081    5.810198779    0.000000    0.000000    0.000000
    2    2.986900903    1.724488041   17.430596336    0.000000   -0.000000    0.000000
    3    0.000000000    3.448976081   14.486682365    0.000000    0.000000   -0.000055
    4    2.986900903    1.724488041    2.866284807    0.000000   -0.000000   -0.000055
    5    0.000000000    3.448976081   20.374510307   -0.000000    0.000000    0.000055
    6    2.986900903    1.724488041    8.754112750   -0.000000   -0.000000    0.000055
#
#   a_vector =         5.9733646707       -0.0000000000        0.0000000000
#   b_vector =        -2.9866823354        5.1730855509       -0.0000000000
#   c_vector =         0.0000000000       -0.0000000000       23.2407951145
#   ntyp =        2 natm =        6
# (natm->type)     1    1    2    2    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      72 )
    1    0.000000000    3.448723701    5.810198779    0.000000    0.000000    0.000000
    2    2.986682335    1.724361850   17.430596336    0.000000   -0.000000    0.000000
    3    0.000000000    3.448723701   14.486682365    0.000000    0.000000   -0.000088
    4    2.986682335    1.724361850    2.866284807    0.000000    0.000000   -0.000088
    5    0.000000000    3.448723701   20.374510307    0.000000    0.000000    0.000088
    6    2.986682335    1.724361850    8.754112750    0.000000   -0.000000    0.000088
#
#   a_vector =         5.9729284868       -0.0000000000        0.0000000000
#   b_vector =        -2.9864642434        5.1727078046       -0.0000000000
#   c_vector =         0.0000000000       -0.0000000000       23.2407951145
#   ntyp =        2 natm =        6
# (natm->type)     1    1    2    2    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      78 )
    1    0.000000000    3.448471870    5.810198779    0.000000   -0.000000   -0.000000
    2    2.986464243    1.724235935   17.430596336    0.000000    0.000000    0.000000
    3    0.000000000    3.448471870   14.486682365    0.000000   -0.000000   -0.000121
    4    2.986464243    1.724235935    2.866284807    0.000000    0.000000   -0.000121
    5    0.000000000    3.448471870   20.374510307   -0.000000   -0.000000    0.000121
    6    2.986464243    1.724235935    8.754112750    0.000000    0.000000    0.000121
#
#   a_vector =         5.9727148182       -0.0000000000        0.0000000000
#   b_vector =        -2.9863574091        5.1725227621       -0.0000000000
#   c_vector =         0.0000000000       -0.0000000000       23.2407951145
#   ntyp =        2 natm =        6
# (natm->type)     1    1    2    2    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      83 )
    1    0.000000000    3.448348508    5.810198779    0.000000   -0.000000    0.000000
    2    2.986357409    1.724174254   17.430596336   -0.000000    0.000000   -0.000000
    3    0.000000000    3.448348508   14.486682365    0.000000   -0.000000   -0.000137
    4    2.986357409    1.724174254    2.866284807    0.000000    0.000000   -0.000137
    5    0.000000000    3.448348508   20.374510307    0.000000   -0.000000    0.000137
    6    2.986357409    1.724174254    8.754112750    0.000000    0.000000    0.000137
#
#   a_vector =         5.9547862587       -0.0000000000       -0.0000000000
#   b_vector =        -2.9773931294        5.1569961742        0.0000000000
#   c_vector =         0.0000000000       -0.0000000000       23.2407951145
#   ntyp =        2 natm =        6
# (natm->type)     1    1    2    2    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1      92 )
    1    0.000000000    3.437997449    5.810198779    0.000000   -0.000000    0.000000
    2    2.977393129    1.718998725   17.430596336   -0.000000    0.000000   -0.000000
    3    0.000000000    3.437997449   14.486682365   -0.000000   -0.000000   -0.001359
    4    2.977393129    1.718998725    2.866284807    0.000000    0.000000   -0.001359
    5    0.000000000    3.437997449   20.374510307    0.000000   -0.000000    0.001359
    6    2.977393129    1.718998725    8.754112750    0.000000    0.000000    0.001359
 cps and forc at (iter_ion, iter_total =     2      98 )
    1    0.000000000    3.437997449    5.810198779    0.000000   -0.000000    0.000000
    2    2.977393129    1.718998725   17.430596336   -0.000000    0.000000   -0.000000
    3    0.000000000    3.437997449   14.481926503    0.000000   -0.000000   -0.000396
    4    2.977393129    1.718998725    2.861528946    0.000000    0.000000   -0.000396
    5    0.000000000    3.437997449   20.379266168    0.000000   -0.000000    0.000396
    6    2.977393129    1.718998725    8.758868611    0.000000    0.000000    0.000396
#
#   a_vector =         5.9514500170       -0.0000000000        0.0000000000
#   b_vector =        -2.9757250085        5.1541069041        0.0000000000
#   c_vector =         0.0000000000       -0.0000000000       23.2407951145
#   ntyp =        2 natm =        6
# (natm->type)     1    1    2    2    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     106 )
    1    0.000000000    3.436071269    5.810198779    0.000000   -0.000000    0.000000
    2    2.975725009    1.718035635   17.430596336    0.000000    0.000000    0.000000
    3    0.000000000    3.436071269   14.481926503    0.000000   -0.000000   -0.000630
    4    2.975725009    1.718035635    2.861528946   -0.000000    0.000000   -0.000630
    5    0.000000000    3.436071269   20.379266168    0.000000   -0.000000    0.000630
    6    2.975725009    1.718035635    8.758868611   -0.000000    0.000000    0.000630
 cps and forc at (iter_ion, iter_total =     2     112 )
    1    0.000000000    3.436071269    5.810198779    0.000000    0.000000   -0.000000
    2    2.975725009    1.718035635   17.430596336    0.000000    0.000000    0.000000
    3    0.000000000    3.436071269   14.479721900    0.000000   -0.000000   -0.000182
    4    2.975725009    1.718035635    2.859324343   -0.000000    0.000000   -0.000182
    5    0.000000000    3.436071269   20.381470772    0.000000   -0.000000    0.000182
    6    2.975725009    1.718035635    8.761073214    0.000000    0.000000    0.000182
#
#   a_vector =         5.9505825104       -0.0000000000        0.0000000000
#   b_vector =        -2.9752912552        5.1533556214        0.0000000000
#   c_vector =         0.0000000000       -0.0000000000       23.2407951145
#   ntyp =        2 natm =        6
# (natm->type)     1    1    2    2    2    2
# (speciesname)     1 :   Mo  
# (speciesname)     2 :   S   
#
 cps and forc at (iter_ion, iter_total =     1     119 )
    1    0.000000000    3.435570414    5.810198779    0.000000    0.000000    0.000000
    2    2.975291255    1.717785207   17.430596336    0.000000   -0.000000    0.000000
    3    0.000000000    3.435570414   14.479721900    0.000000    0.000000   -0.000244
    4    2.975291255    1.717785207    2.859324343    0.000000   -0.000000   -0.000244
    5    0.000000000    3.435570414   20.381470772   -0.000000    0.000000    0.000244
    6    2.975291255    1.717785207    8.761073214    0.000000   -0.000000    0.000244
