&INFO
 MD production of a glycine in gas phase.
 Using Nose-Hoover Thermostat Chains.

 NOTE: also using translation/rotation correction 
       which will cause disruptions of the total energy.
&END

&CPMD
 MOLECULAR DYNAMICS CP
 RESTART WAVEFUNCTION COORDINATES VELOCITIES

 TRAJECTORY SAMPLE XYZ
   10.0

 RESCALE OLD VELOCITIES
 NOSE IONS
    300.0  4000.0
 NOSE ELECTRONS
    0.001  10000.0

 MAXSTEP
   500

 TIMESTEP
   4.0

 MEMORY BIG

 SPLINE POINTS
   2000

 SUBTRACT COMVEL ROTVEL
   25
&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