[CPMD-list] Help for cohesive energy!

[=?gb2312?B?c2h5bWE=?=]

Dear CPMD user:
   Does anyone who know how to calculate the isolate atom energy? For example, I want to calculate the Al atom cohesive energy, firstly, I must to calculate the isolate Al atom energy. I calculate it but it seems wrong. The isolate Al atom energy value I got is -49.6285 ev and the primitive Al bulk energy is -55.1833 ev, so the cohesive energy is 5.5548 ev and it's far from the experiment value 3.39 ev and other calculation 3.45 ev.
The following files are my inputfile respectively, if you find something wrong, please check and correct it.

input-file 1:

&INFO
 isolate Al atom
&END

&CPMD
 OPTIMIZE WAVEFUNCTION
 CONVERGENCE ORBITAL
 1.0D-6
 MIRROR
 LOCAL SPIN DENSITY
 MAXSTEP
 100
&END

&DFT
 FUNCTIONAL LDA
&END

&SYSTEM
 SYMMETRY
 0
 CELL
 10.0  1.0  1.0  0.0  0.0  0.0
 ANGSTROM
 MULTIPLICITY
 4
 SCALE
 CUTOFF
 25
&END

&ATOMS
*Al_SGS_LDA.psp  KLEINMAN-BYLANDER
   LMAX=P
   1
   1/2  1/2  1/2
&END

input-file 2:

&INFO
 Bulk Al 
 k-point calculation with 1 atom (primitive cell)
 with 8x8x8 MP-mesh and shift.
&END

&CPMD
  OPTIMIZE WAVEFUNCTION
  CONVERGENCE ORBITALS
   1.0d-6
  PRINT FORCES ON
  MAXSTEP
  1000
  MIRROR
&END

&DFT
  FUNCTIONAL LDA
&END

&SYSTEM
  SYMMETRY
  2   
  SCALE
  ANGSTROM
  CELL
  4.05 1.0  1.0  0  0  0
  CUTOFF
  30.0
  KPOINTS MONKHORST-PACK
   8 8 8 SHIFT=0.1 0.1 0.1
&END

&ATOMS
*Al_SGS_LDA.psp  KLEINMAN-BYLANDER 
   LMAX=P
   1
   0.00 0.00 0.00
&END

&BASIS
  PSEUDO AO 2
  0 1
&END

Could anyone help me?
Thanks in advance!

                                                         yours shyma
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