&INFO
Wavefunction and Geometry Optimiztion
of a Glycine molecule in gas phase.
NOTE: the we request only moderate precision for the geometry.
 and limit the maximum number of steps.
&END

&CPMD
 OPTIMIZE GEOMETRY XYZ

 ODIIS NO_RESET=50
  7

 CONVERGENCE GEOMETRY
   1.0D-2
 CONVERGENCE ORBITALS
   1.0D-6 
  LBFGS NREM
    20
  PRINT LSCAL ON

 MAXSTEP
  200

 MEMORY BIG

 SPLINE POINTS
  2000
 CENTER MOLECULE ON

&END
  
&SYSTEM
 POISSON SOLVER TUCKERMAN
 SYMMETRY
  0
 ANGSTROM
 CELL
  15.00 1.0 1.0  0.0  0.0  0.0
 DUAL
   5.0
 CUTOFF
  25.0
&END 

&DFT
 FUNCTIONAL BLYP
 GC-CUTOFF
  5.0e-6
&END  

&ATOMS
*N_VDB_BLYP.psp FORMATTED
 LMAX=P
  1
      -1.611514   -0.505041   -0.386489
*C_VDB_BLYP.psp FORMATTED
 LMAX=P
  2
     -0.314712   -1.009473    0.333143
      0.653861    0.301461    0.117141
*O_VDB_BLYP.psp FORMATTED
 LMAX=P
  2
      1.711254    0.332852    0.759071
      0.162003    1.102824   -0.797520
*H_VDB_BLYP.psp FORMATTED
 LMAX=S
  5
     -1.091708    0.180456   -1.071049
     -2.031404    0.222370    0.236268
     -2.279313   -1.204736   -0.693300
      0.096361   -1.835629   -0.243704
     -0.550936   -1.279881    1.357690
&END