&INFO
isolated hydrogen molecule.
calculate kohn-sham energies
diagonalize the orbitals (including the virtual)
calculate and write out:
DENSITY
ELPOT
orbitals as DENSITY (positive index)
orbitals as WAVEFUNCTION (negative index)
&END

&CPMD
 KOHN-SHAM ENERGIES
  1
 RESTART WAVEFUNCTION COORDINATES
 RHOOUT BANDS
  4
  1 2 -1 -2
 ELECTROSTATIC POTENTIAL

 CONVERGENCE ORBITALS
  1.0d-7
&END
  
&SYSTEM
 SYMMETRY
  1
 ANGSTROM
 CELL
  8.00 1.0 1.0  0.0  0.0  0.0
 CUTOFF
  70.0
&END 

&DFT
 FUNCTIONAL LDA
&END  

&ATOMS
*H_MT_LDA.psp
 LMAX=S
  2
 4.371   4.000   4.000
 3.629   4.000   4.000
&END