[CPMD-list] Cell Size

[Shashidhar G]

Dear CPMD Users.

Can anybody tell me the following things.
1. how to choose cell size for different clusters like Si64, Si256, Si512. I
used CPMD compatible *Troullier*-*Martins* *pseudopotential*.
2. Choosing energy cutoff
3 . Which optimization technique is efficient for Geometry Optimization.

If any mistakes in my input file please suggest me.



Here I'm attaching Input file for Si64


&INFO
        Date : 09FEB2007,13:30
        WAVE FUNCTION Optimization
&END
&CPMD
  BFGS
  CENTER MOLECULE ON
  oPTIMIZE WAVEFUNCTION
  OPTIMIZE GEOMETRY
  ORTHOGONALIZATION LOWDIN
  RESTART WAVEFUNCTION COORDINATES LATEST
  rESTART ALL
  kOHN-SHAM ENERGIES
  192
  CONVERGENCE ORBITALS
   1.0D-7
  MAXSTEP
  1000
  SPLINE POINTS
  1000
&END

&DFT
  NEWCODE
  FUNCTIONAL LDA
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  0
  CELL
  28.000 1.0  1.0  0  0  0
  CUTOFF
  17.56
  pOISSON SOLVER TUCKERMAN
&END

&ATOMS
*SI.OUT1 KLEIMAN-BYLANDER
   LMAX=P LOC=S
   64
             0.0000             0.0000             0.0000
             2.7150             0.0000             2.7150
             2.7150             2.7150             0.0000
             0.0000             2.7150             2.7150
             1.3575             1.3575             4.0725
             1.3575             4.0725             1.3575
             4.0725             1.3575             1.3575
             4.0725             4.0725             4.0725
             5.4300             0.0000             0.0000
             8.1450             0.0000             2.7150
             8.1450             2.7150             0.0000
             5.4300             2.7150             2.7150
             6.7875             1.3575             4.0725
             6.7875             4.0725             1.3575
             9.5025             1.3575             1.3575
             9.5025             4.0725             4.0725
             0.0000             5.4300             0.0000
             2.7150             5.4300             2.7150
             2.7150             8.1450             0.0000
             0.0000             8.1450             2.7150
             1.3575             6.7875             4.0725
             1.3575             9.5025             1.3575
             4.0725             6.7875             1.3575
             4.0725             9.5025             4.0725
             0.0000             0.0000             5.4300
             2.7150             0.0000             8.1450
             2.7150             2.7150             5.4300
             0.0000             2.7150             8.1450
             1.3575             1.3575             9.5025
             1.3575             4.0725             6.7875
             4.0725             1.3575             6.7875
             4.0725             4.0725             9.5025
             0.0000             5.4300             5.4300
             2.7150             5.4300             8.1450
             2.7150             8.1450             5.4300
             0.0000             8.1450             8.1450
             1.3575             6.7875             9.5025
             1.3575             9.5025             6.7875
             4.0725             6.7875             6.7875
             4.0725             9.5025             9.5025
             5.4300             0.0000             5.4300
             8.1450             0.0000             8.1450
             8.1450             2.7150             5.4300
             5.4300             2.7150             8.1450
             6.7875             1.3575             9.5025
             6.7875             4.0725             6.7875
             9.5025             1.3575             6.7875
             9.5025             4.0725             9.5025
             5.4300             5.4300             0.0000
             8.1450             5.4300             2.7150
             8.1450             8.1450             0.0000
             5.4300             8.1450             2.7150
             6.7875             6.7875             4.0725
             6.7875             9.5025             1.3575
             9.5025             6.7875             1.3575
             9.5025             9.5025             4.0725
             5.4300             5.4300             5.4300
             8.1450             5.4300             8.1450
             8.1450             8.1450             5.4300
             5.4300             8.1450             8.1450
             6.7875             6.7875             9.5025
             6.7875             9.5025             6.7875
             9.5025             6.7875             6.7875
             9.5025             9.5025             9.5025
&END


Thanks in Advance

-- 
SHASHIDHAR . G
Project Intern,
L 2 Cluster, Ist Floor,
Centre for Development of Advanced Computing(CDAC)-Pune,
Pune University Campus,
Ganesh Khind,
Pune-411 007 . INDIA.
Phone- (020) 25694083/ 25704228
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