Required Files

For nearly all CPMD calculations, you first have to compute the (ground state) electron structure of your system as a starting point for further calculations. You will need the pseudopotentials file H_MT_LDA.psp. Please copy it into the directory where you will be running CPMD. For our first calculation you will also need to create the following input file 01-h2-wfopt.inp with an editor (in plain text format):

&INFO
 Isolated Hydrogen Molecule.
 Single Point Calculation.
&END

&CPMD
 OPTIMIZE WAVEFUNCTION
 CONVERGENCE ORBITALS
  1.0d-7
&END

&SYSTEM
 SYMMETRY
  SIMPLE CUBIC
 CELL
  16.00 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
 8.800   8.000   8.000
 7.200   8.000   8.000
&END