[CPMD-list] help, the problem still exist

[=?gb2312?B?U2hhbmd5aSBNYQ==?=]

Dear apsi:
     Thanks for your reply, but the problem is still exist!
     I'm troubled in getting the cohesive energy of Al. The cohesive energy calculation are performed by subtracting the total energy(E1) of the spin ploarized Al atom from the energy(E2) per atom in the bulk. So I must get the different energys E1 and E2 firstly.
     In your last letter, you said "The easiest way to calculate the energy of the single atom is to use MULTIPLICITY of 4 (three unpaired electrons) and no FREE ENERGY FUNCTIONAL (and you can erase keyword 'STATES'). Please notice that you have a typo in 'TEMPERATURE ELCECTRON', however in this case it wouldn't matter because the default value is the same, but in case of molecular dynamics this would be interpreted as _ionic_ temperature...", so need I use the FREE ENERGY FUNCTIONAL if I want to get the energy(E2) per atom in the bulk? 
     The energy of spin ploarized Al atom I get is -1.95126380 A.U. and -1.82387924 A.U.  when I specified MULTIPLICITY 2 and 4 respectively.(In my mind, the electron configuration of Al is 1s(2)2s(2)2p(6)3s(2)3p(1) and one unpair electron, so I think the multiplicity is 2*(1/2)+1=2.But you specified MULTIPLICITY 4 in your letter, does it means the electron configuration is 1s(2)2s(2)2p(6)3s(1)3P(2) and three unpair electrons, so what are the difference and which multiplicity value should I specified when I get the energy of spin ploarized Al atom?) The input file for the spin Al atom calculation is following:
*******************************************************
&CPMD
  OPTIMIZE WAVEFUNCTION
  CONVERGENCE ORBITALS
  1.0D-6
  PCG MINIMIZE
  TIMESTEP
  20
  LSD
  MIRROR
&END
                                                                                
&SYSTEM
  SYMMETRY
  0
  MULTIPLICITY
  2                 (4 or 2?)
  POISSON SOLVER TUCKERMAN
  ANGSTROM
  CELL
  10.0  1.0  1.0  0.0  0.0  0.0
  CUTOFF
  30
&END
                                                                                
&ATOMS
*Al_SGS_LDA.psp KLEINMAN-BYLANDER
 LMAX=D
 1
 5.0  5.0  5.0
&END
                                                                                
&DFT
  FUNCTIONAL LDA
&END
******************************************************* 

Then I calculate the energy per atom in bulk with FREE ENERGY FUNCTIONAL and without it, the E2 are -2.10337731 A.U. and -2.01913733 A.U. respectively, the following are the input files with and without free energy funcitonal:

******************************************************
&CPMD
  OPTIMIZE WAVEFUNCTION
  FREE ENERGY FUNCTIONAL
  CONVERGENCE ORBITALS
  1.0D-6
  MIRROR
&END
                                                                                
&SYSTEM
  SYMMETRY
  FCC
  ANGSTROM
  CELL
  3.95  1.0  1.0  0  0  0   (#I get the equilibration lattice with the energy vs variety lattice)
  CUTOFF
  60
  TESR
  3
  STATES
  4
  KPOINTS MONKHORST-PACK
  8 8 8
&END

&ATOMS
*Al_SGS_LDA.psp KLEINMAN-BYLANDER
  LMAX=D
  1
  0  0  0
&END
                                                                                
&DFT
  FUNCTIONAL LDA
&END
*****************************************************

******************************************************
&CPMD
  OPTIMIZE WAVEFUNCTION
  CONVERGENCE ORBITALS
  1.0D-6
  MIRROR
&END
                                                                                
&SYSTEM
  SYMMETRY
  FCC
  ANGSTROM
  CELL
  3.95  1.0  1.0  0  0  0
  CUTOFF
  60
  TESR
  3
  KPOINT MONKHORST-PACK
  8 8 8
&END
                                                                                
&ATOMS
*Al_SGS_LDA.psp KLEINMAN-BYLANDER
  LMAX=D
  1
  0  0  0
&END
                                                                                
&DFT
  FUNCTIONAL LDA
&END
**********************************************************

the cohesive energy I get with the above the values are far away the experiment values 3.45 ev. Could you help me solve the problem and get the calculation cohesive value approach the experiment values?
   Another problem about project-dos is that I want to get the information that the dos vs energy on s,p,d ...orbitals, I check the LDOS and PROJECT ANALYSIS and don't know how to get the information I need, could you explain it to me in details?
   I'm poor on the sphere of ab initio calculation and maybe some questions is stupid and not professional, but I really need your help thirstly!
   Thanks in advace!
   Best regards!
   shyma  
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