[CPMD-list] some problems need your help

Thu Dec 1 06:36:00 CET 2005

Dear cpmd-user:
   I have some problems need your help:  
   The first, I want to compute the energy of single Al atom, but it 's difficult converge through hundreds of steps or even two thousand! The following is my input-file, could you help me solve the problem:
*************************************************
&CPMD
  OPTIMIZE WAVEFUNCTION
  RESTART WAVEFUNCTION COORDINATES
  CONVERGENCE ORBITALS
  1.0D-5
  FREE ENERGY FUNCTIONAL
  LANCZOS DIAGONALISATION
  LANCZOS PARAMETAERS N=5
  50  6  20  1.0D-9
  0.05  1.0D-10
  0.01  1.0D-12
  0.0025  1.0D-14
  0.001  1.0D-16
  LSD
  ANDERSON MIXING
  0.2
  BROYDEN MIXING
  BROYMIX=0.15
  TEMPERATURE ELCECTRON
  1000
  CENTER MOLECULE ON
  MIRROR
&END

&SYSTEM
  SYMMETRY
  0
  MULTIPLICITY
  2  #(for al atom, the 2S+1=2 ? or 4?)
  POISSON SOLVER TUCKERMAN
  ANGSTROM
  CELL
  12.0  1.0  1.0  0.0  0.0  0.0
  STATES
  10
  CUTOFF
  60
&END

&ATOMS
*Al_SGS_LDA.psp KLEINMAN-BYLANDER
 LMAX=D
 1
 6.0  6.0  6.0 
&END
**********************************************************

Secondly, how can I get the Partial_DOS information of the system(for example, the al cluster) that i compute? Could someone teach me details?

Thirdly, how can I get the information of HOMO and LUMO about the system that I compute?  More details is better!

Any comments and help is appreciated!
Thanks in advance!
Best wishes!

shyma 
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