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 part oupfile:
    iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1   25.863466260132     2.586E+01 3.507E-01 9.504E+04 1.848E+02 
1.848E+02
 ETOT  2   8.9687436554030    -1.689E+01 4.223E-02 2.490E+04 2.364E+01 
1.622E+02
 ETOT  3   2.2728255285640    -6.696E+00 8.845E-02 5.324E+02 1.742E+01 
1.787E+02
 ETOT  4   1.8837282462898    -3.891E-01 1.914E-02 1.325E+02 1.945E+00 
1.768E+02
 ETOT  5   1.8470669139075    -3.666E-02 3.416E-03 3.026E+01 6.158E-02 
1.768E+02
 ETOT  6   1.8365070299205    -1.056E-02 2.091E-03 3.372E+00 1.480E-01 
1.766E+02
 ETOT  7   1.8338851451203    -2.622E-03 1.628E-03 8.595E-01 1.641E-02 
1.766E+02
 ETOT  8   1.8328291922802    -1.056E-03 3.118E-03 9.713E-02 5.644E-03 
1.766E+02
 ETOT  9   1.8323919633709    -4.372E-04 2.204E-03 4.901E-02 7.529E-03 
1.766E+02
 ETOT 10   1.8321785006569    -2.135E-04 2.548E-03 2.565E-02 2.569E-03 
1.766E+02
 ETOT 11   1.8320711670779    -1.073E-04 1.220E-03 4.336E-04 1.015E-03 
1.766E+02
 ETOT 12   1.8320172469212    -5.392E-05 1.054E-03 5.254E-03 7.180E-04 
1.766E+02
 ETOT 13   1.8319870579627    -3.019E-05 4.358E-04 6.371E-05 1.164E-03 
1.766E+02
 ETOT 14   1.8319706150263    -1.644E-05 3.409E-04 1.073E-03 4.347E-04 
1.766E+02
 ETOT 15   1.8319608904171    -9.725E-06 1.380E-04 8.094E-06 6.235E-04 
1.766E+02
 ETOT 16   1.8319552376950    -5.653E-06 1.054E-04 2.641E-04 1.661E-04 
1.766E+02

 At SCF step   16, etot is converged :
  for the second time, diff in etot=  5.653E-06 < toldfe=  1.000E-05
Components of total free energy (in Hartree) :

    Kinetic energy  =  3.70874455714173E+02
    Hartree energy  =  1.18318056068261E+02
    XC energy       = -5.66099548610601E+01
    Ewald energy    =  1.18391997116543E+02
    PspCore energy  =  1.24465063900075E+02
    Loc. psp. energy= -9.85260116640419E+01
    NL   psp  energy= -5.75081651036254E+02
    >>>>>>>>> Etotal=  1.83195523769500E+00

 Other information on the energy :
    Total energy(eV)=  4.98500383597075E+01 ; Band energy (Ha)=  
-1.3979024269E+02