[CPMD-list] Geometry optimization problem

[fafa chiker]

hello
I am trying to run a geometry optimization on
supercell of 64atoms, and I obtained the file output
without a specific geometry optimization steps, but
the number of iterations is reached. In an other test
with increasing the cutoff energy, we got a good
convergence of the total energy but with the same
comments(no specified geometry steps) and no changes
in the distance between atoms and their neighbours,
starnge?????? why, can some one answer to me, thank
you in advance.
may be I am wrong or I need to add some options on my
input file????

my input file:
&CPMD
  OPTIMIZE GEOMETRY
  RESTART WAVEFUNCTION COORDINATES
  CONVERGENCE ORBITALS
  1.0e-7
  CONVERGENCE GEOMETRY
  1.0e-4
  MAXSTEP
  6000
  MAXITER
  6000
&END

&SYSTEM
  ANGSTROM
  CELL ABSOLUTE
    11.15921218 11.15921218 11.15921218 0 0 0
  SYMMETRY
    1
  KPOINTS MONKHORST-PACK SYMMETRIZED FULL
     2  2  2
  TESR
    4
  CUTOFF
    70
&END

&ATOMS










5992  1.952E-06   5.983E-09    -273.542259  
-2.672E-11     38.69
5993  1.946E-06   7.483E-09    -273.542259  
-1.073E-10     38.09
5994  1.955E-06   7.285E-09    -273.542259   
2.186E-10     37.97
5995  1.952E-06   6.388E-09    -273.542259  
-4.553E-11     38.08
 ODIIS| Insufficient progress; reset!
5996  1.979E-06   8.400E-09    -273.542259   
2.030E-10     37.66
5997  1.976E-06   5.767E-09    -273.542259  
-3.274E-11     37.83
5998  1.971E-06   5.725E-09    -273.542259  
-2.490E-11     37.59
5999  1.972E-06   5.644E-09    -273.542259  
-1.609E-11     37.84
6000  1.965E-06   5.718E-09    -273.542259  
-2.848E-11     38.00

================================================================
 =              END OF GEOMETRY OPTIMIZATION          
         =

================================================================



 RESTART INFORMATION WRITTEN ON FILE                 
./RESTART.1


****************************************************************
 *                                                    
         *
 *                        FINAL RESULTS               
         *
 *                                                    
         *

****************************************************************

   ATOM          COORDINATES            GRADIENTS
(-FORCES)
   1  B  7.9500 13.2500  7.9500   2.220E-03  3.235E-03
 2.140E-03
   2 Ga  0.0000  0.0000  0.0000   6.904E-03  6.486E-03
 6.894E-03
   3 Ga 10.6000 15.9000  5.3000  -1.966E-02 -2.124E-02
 1.801E-02
   4 Ga  5.3000  5.3000  0.0000  -8.765E-04 -1.122E-03
 5.953E-03
   5 Ga  0.0000  5.3000  5.3000   6.138E-03 -7.650E-04
-8.674E-04
   6 Ga  5.3000  0.0000  5.3000  -8.550E-05  5.919E-03
 1.129E-04
   7 Ga 10.6000  0.0000  0.0000  -1.052E-03  7.191E-03

.
.
.

  63 As 13.2500 18.5500 18.5500   9.240E-04 -6.703E-03
-6.338E-03
  64 As 18.5500 13.2500 18.5500  -6.436E-03  1.338E-03
-6.770E-03
 

****************************************************************

 
 ELECTRONIC GRADIENT:
    MAX. COMPONENT =    1.96532E-06         NORM =   
5.71774E-09
 NUCLEAR GRADIENT: 
    MAX. COMPONENT =    2.19951E-02         NORM =   
5.77128E-03
 

 TOTAL INTEGRATED ELECTRONIC DENSITY
    IN G-SPACE =                                      
254.000000
    IN R-SPACE =                                      
254.000000

 (K+E1+L+N+X)           TOTAL ENERGY =        
-273.54225940 A.U.
 (K)                  KINETIC ENERGY =           
0.11438176 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =        
-296.37563628 A.U.
 (S)                           ESELF =         
356.38843716 A.U.
 (R)                             ESR =           
0.05947168 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =         
-31.65732376 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =          
27.21814062 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =         
-76.22169508 A.U.
 

****************************************************************



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