[CPMD-list] Geometry optimization problem

Fri May 11 17:21:29 CEST 2007

On Fri, 11 May 2007, fafa chiker wrote:

FC> hello
FC> I am trying to run a geometry optimization on
FC> supercell of 64atoms, and I obtained the file output
FC> without a specific geometry optimization steps, but

if you look at the output more closely, then you'll
see that your wavefunction does not converge.

FC> the number of iterations is reached. In an other test
FC> with increasing the cutoff energy, we got a good
FC> convergence of the total energy but with the same
FC> comments(no specified geometry steps) and no changes
FC> in the distance between atoms and their neighbours,
FC> starnge?????? why, can some one answer to me, thank

not strange at all. if you have a lower cutoff, the
basis set may have more problems adapting to the 
requirement of the pseudopotentials (since you didn't
post what elements and pseudopotentials your input has,
and what the 'higher' cutoff was, it is very difficult 
to judge, whether 70ry is adequate or not). also your 
electron density will have larger (and lower frequency) 
oscillations.

please note, that the precision and quality of answers
that we can give depends on the questions you ask
and information you provide.

cheers,
   axel.

FC> you in advance.
FC> may be I am wrong or I need to add some options on my
FC> input file????

FC> 
FC> my input file:
FC> &CPMD
FC>   OPTIMIZE GEOMETRY
FC>   RESTART WAVEFUNCTION COORDINATES
FC>   CONVERGENCE ORBITALS
FC>   1.0e-7
FC>   CONVERGENCE GEOMETRY
FC>   1.0e-4
FC>   MAXSTEP
FC>   6000
FC>   MAXITER
FC>   6000
FC> &END
FC> 
FC> &SYSTEM
FC>   ANGSTROM
FC>   CELL ABSOLUTE
FC>     11.15921218 11.15921218 11.15921218 0 0 0
FC>   SYMMETRY
FC>     1
FC>   KPOINTS MONKHORST-PACK SYMMETRIZED FULL
FC>      2  2  2
FC>   TESR
FC>     4
FC>   CUTOFF
FC>     70
FC> &END
FC> 
FC> &ATOMS
FC> 
FC> 
FC> 
FC> 
FC> 
FC> 
FC> 
FC> 
FC> 
FC> 
FC> 5992  1.952E-06   5.983E-09    -273.542259  
FC> -2.672E-11     38.69
FC> 5993  1.946E-06   7.483E-09    -273.542259  
FC> -1.073E-10     38.09
FC> 5994  1.955E-06   7.285E-09    -273.542259   
FC> 2.186E-10     37.97
FC> 5995  1.952E-06   6.388E-09    -273.542259  
FC> -4.553E-11     38.08
FC>  ODIIS| Insufficient progress; reset!
FC> 5996  1.979E-06   8.400E-09    -273.542259   
FC> 2.030E-10     37.66
FC> 5997  1.976E-06   5.767E-09    -273.542259  
FC> -3.274E-11     37.83
FC> 5998  1.971E-06   5.725E-09    -273.542259  
FC> -2.490E-11     37.59
FC> 5999  1.972E-06   5.644E-09    -273.542259  
FC> -1.609E-11     37.84
FC> 6000  1.965E-06   5.718E-09    -273.542259  
FC> -2.848E-11     38.00
FC> 
FC> ================================================================
FC>  =              END OF GEOMETRY OPTIMIZATION          
FC>          =
FC> 
FC> ================================================================
FC> 
FC> 
FC> 
FC>  RESTART INFORMATION WRITTEN ON FILE                 
FC> ./RESTART.1
FC> 
FC> 
FC> ****************************************************************
FC>  *                                                    
FC>          *
FC>  *                        FINAL RESULTS               
FC>          *
FC>  *                                                    
FC>          *
FC> 
FC> ****************************************************************
FC> 
FC>    ATOM          COORDINATES            GRADIENTS
FC> (-FORCES)
FC>    1  B  7.9500 13.2500  7.9500   2.220E-03  3.235E-03
FC>  2.140E-03
FC>    2 Ga  0.0000  0.0000  0.0000   6.904E-03  6.486E-03
FC>  6.894E-03
FC>    3 Ga 10.6000 15.9000  5.3000  -1.966E-02 -2.124E-02
FC>  1.801E-02
FC>    4 Ga  5.3000  5.3000  0.0000  -8.765E-04 -1.122E-03
FC>  5.953E-03
FC>    5 Ga  0.0000  5.3000  5.3000   6.138E-03 -7.650E-04
FC> -8.674E-04
FC>    6 Ga  5.3000  0.0000  5.3000  -8.550E-05  5.919E-03
FC>  1.129E-04
FC>    7 Ga 10.6000  0.0000  0.0000  -1.052E-03  7.191E-03
FC> 
FC> .
FC> .
FC> .
FC> 
FC>   63 As 13.2500 18.5500 18.5500   9.240E-04 -6.703E-03
FC> -6.338E-03
FC>   64 As 18.5500 13.2500 18.5500  -6.436E-03  1.338E-03
FC> -6.770E-03
FC>  
FC> 
FC> ****************************************************************
FC> 
FC>  
FC>  ELECTRONIC GRADIENT:
FC>     MAX. COMPONENT =    1.96532E-06         NORM =   
FC> 5.71774E-09
FC>  NUCLEAR GRADIENT: 
FC>     MAX. COMPONENT =    2.19951E-02         NORM =   
FC> 5.77128E-03
FC>  
FC> 
FC>  TOTAL INTEGRATED ELECTRONIC DENSITY
FC>     IN G-SPACE =                                      
FC> 254.000000
FC>     IN R-SPACE =                                      
FC> 254.000000
FC> 
FC>  (K+E1+L+N+X)           TOTAL ENERGY =        
FC> -273.54225940 A.U.
FC>  (K)                  KINETIC ENERGY =           
FC> 0.11438176 A.U.
FC>  (E1=A-S+R)     ELECTROSTATIC ENERGY =        
FC> -296.37563628 A.U.
FC>  (S)                           ESELF =         
FC> 356.38843716 A.U.
FC>  (R)                             ESR =           
FC> 0.05947168 A.U.
FC>  (L)    LOCAL PSEUDOPOTENTIAL ENERGY =         
FC> -31.65732376 A.U.
FC>  (N)      N-L PSEUDOPOTENTIAL ENERGY =          
FC> 27.21814062 A.U.
FC>  (X)     EXCHANGE-CORRELATION ENERGY =         
FC> -76.22169508 A.U.
FC>  
FC> 
FC> ****************************************************************
FC> 
FC> 
FC> 
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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