&CPMD
   OPTIMIZE GEOMETRY  
    rESTART GEOMETRY WAVEFUNCTION LATEST
   CONVERGENCE GEOMETRY
     1.0E-4
   CONVERGENCE ORBITAL
     1.0E-5
   CONVERGENCE ADAPT
     0.02
   CONVERGENCE ENERGY
     0.05
   LBFGS NREM
     40
  PCG MINIMIZE
  MAXCPUTIME
   360000
  STRUCTURE BONDS ANGLES
&END

&SYSTEM
  SYMMETRY
    12
CELL                                   
   7.822 0.7105 0.7036   -0.0134  0  0  
  CUTOFF
   80
  DUAL
     5
  TESR
    2 2 2
 ANGSTROM
 SCALED
&END

&ATOMS
*Mn_VDB_PBE_SEMI.psp FORMATTED  
LMAX=D 
4
 0.00000    0.00000    0.00000
 0.50000    0.00000    0.00000
 0.50000    0.50000    0.50000
 0.00000    0.50000    0.50000
*La_VDB_PBE_SEMI_NLCC.psp FORMATTED
LMAX=F 
4
0.25000    0.50400    0.00000 
0.75000    0.49600    0.00000 
0.75000    0.00400    0.50000 
0.25000   -0.00400    0.50000 
*O_VDB_PBE.psp  FORMATTED
LMAX=P 
11
 0.25000    0.05590    0.00000 
 0.75000    0.94410    0.00000 
 0.55       0.512        0.5   
 0.97770    0.21670    0.28290 
 0.52230    0.21670    0.71710 
 0.02230    0.78330    0.71710 
 0.47770    0.78330    0.28290 
 0.47770    0.71670    0.78290 
 0.02230    0.71670    0.21710 
 0.52230    0.28330    0.21710 
 0.97770    0.28330    0.78290 
CONSTRAINTS      
FIX ATOMS     
1                
3 0.55  0.512  0.5
END CONSTRAINTS  
&END

&DFT
  FUNCTIONAL PBE
&END