dft:
   hgrids: 0.45
   gnrm_cv: 1.e-7
   rmult: [3.000000000000, 7.0]
   qcharge: 1
   nspin: 2
   mpol: 1
   ixc: NONE
   itermax: 100
 perf:
   exctxpar: BC
 posinp:
   positions:
   - H: [0.0, 0.0, 1.0]
     IGSpin: 1
   - H: [0.0, 0.0, -1.0]
     IGSpin: 0
 geopt:
   method: BFGS
   ncount_cluster_x: 20
   frac_fluct: 5.0
   randdis: 0.0
   betax: 4.0
 psppar.H:
   Pseudopotential type                : HGH
   Atomic number                       : 1
   No. of Electrons                    : 1
   Pseudopotential XC                  : 1000
   Local Pseudo Potential (HGH convention):
     Rloc                              : 0.2
     Coefficients (c1 .. c4): [-4.180237, 0.725075, 0.0, 0.0]
   Radii of active regions (AU):
     Coarse                            : 1.463418464633951
     Fine                              : 0.2
     Coarse PSP                        : 0.