[CPMD-list] Geometry Optimization of NaAlH4

[Gopi Krishna Pha Dathara]

Dear CPMD users,

I am trying to do geometry optimization calculation of sodium aluminum
hydride unit cell
I am having problems specifying the coordinates of the atoms. The
crystallographic data from ICSD database is as follows.

Unit Cell   4.99 4.99 11.07 90 90 90
Space Group I 41/a Z
SG Number   88
Cryst Sys   tetragonal
Pearson     tI24
Wyckoff     b a
Atom  #   OX   SITE      x           y           z           SOF      H
  Al   1  +3    4 b   0.          0.000       0.500          1.         0
  Na   1  +1    4 a   0.          0.000       0.000          1.         0
  H    1  -1    16 f  0.2662      0.6084      0.0442         1.         0
I have no idea how to specify the number of atoms in &ATOMS...&END
section to build the unit cell
as per the info from database.
Rest of my input file is

&INFO
NaAlH4
Optimization calculation (Unit cell).
&END

&CPMD
OPTIMIZE GEOMETRY
CONVERGENCE GEOMETRY
2e-07
BFGS
HESSIAN
ANDERSON MIXING
0.5
FREE ENERGY FUNCTIONAL
LANCZOS DIAGONALIZATION
EMASS
400
ENERGYBANDS
MEMORY BIG
PRINT
1
PRINTENERGY ON  
EKIN,ELECTROSTATIC,ESR,ESELF,EFREE,EBAND,ENTROPY,EPSEU,EHEP,EHEE,EHII,ENL,EXC,VXC,EGC,EBOGO
&END

&DFT
FUNCTIONAL GGA
&END

&SYSTEM
SYMMETRY
6
SCALE
CELL
4.9900 1 2.2184 0 0 0
CUTOFF
30.0
&END
--
Phani Dathar
LONI Graduate Fellow
Louisiana Tech University.

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