[CP2K:2492] Test files -H2O

Laino Teodoro teodor... at gmail.com
Wed Jan 6 07:57:54 CET 2010


Hello Sandeep,

your executable is giving almost random numbers:

      1 P_Mix/Diag. 0.40E+00    0.3     1.96524988        
-17.0390500821 -1.70E+01
      2 P_Mix/Diag. 0.40E+00    0.4     1.17914993        
-13.5426292836  3.50E+00
      3 P_Mix/Diag. 0.40E+00    0.4     0.70748996         
-9.9067192962  3.64E+00
      4 P_Mix/Diag. 0.40E+00    0.4     0.42449397         
-7.1955092465  2.71E+00
      5 P_Mix/Diag. 0.40E+00    0.4     0.25469638         
-5.3903907002  1.81E+00

while a correct executable should give more reasonable numbers:

      1 P_Mix/Diag. 0.40E+00    0.7     0.94986401        
-17.0390500821 -1.70E+01
      2 P_Mix/Diag. 0.40E+00    0.7     0.55704339        
-17.1017974052 -6.27E-02
      3 P_Mix/Diag. 0.40E+00    0.8     0.33374888        
-17.1395184934 -3.77E-02
      4 P_Mix/Diag. 0.40E+00    0.8     0.19743634        
-17.1616212665 -2.21E-02
      5 P_Mix/Diag. 0.40E+00    0.9     0.11691752        
-17.1746976329 -1.31E-02

(Please check the 6th column)

  You need to provide your arch file, compiler, version, libraries  
and first of all look through all the past messages to see if  
somebody experienced the same problem you have (very probably you  
have a bugged compiler version or wrong libraries).

Teo

On 6 Jan 2010, at 07:47, Sandeep Kumar Reddy wrote:

> Hello,
>           Please help a new user of CP2K.  I am trying to learn  
> CP2K. When i try to execute H2O.inp  given in tests directory of  
> cp2k, the output file terminated after reading the contents of the  
> input file. I am using a serial executable. Following is the input  
> file.
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     &MGRID
>       CUTOFF 280
>     &END MGRID
>     &QS
>       EPS_DEFAULT 1.0E-12
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 3.0E-7
>       MAX_SCF 50
>       &DIAGONALIZATION
>          ALGORITHM STANDARD
>       &END DIAGONALIZATION
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL BLYP
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 5.0 5.0 5.0
>     &END CELL
>     &COORD
>     O   0.000000    0.000000   -0.065587
>     H   0.000000   -0.757136    0.520545
>     H   0.000000    0.757136    0.520545
>     &END COORD
>     &KIND H
>       BASIS_SET DZVP-GTH-BLYP
>       POTENTIAL GTH-BLYP-q1
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-GTH-BLYP
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT H2O
>   RUN_TYPE ENERGY_FORCE
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
>
> The  output file is
> ----------------------------
>
>  SCF PARAMETERS         Density  
> guess:                                    ATOMIC
>                          
> --------------------------------------------------------
>                          
> max_scf:                                              50
>                          
> max_scf_history:                                       0
>                          
> max_diis:                                              4
>                          
> --------------------------------------------------------
>                          
> eps_scf:                                        3.00E-07
>                          
> eps_scf_history:                                0.00E+00
>                          
> eps_diis:                                       1.00E-01
>                          
> eps_eigval:                                     1.00E-05
>                          
> --------------------------------------------------------
>                         level_shift  
> [a.u.]:                                 0.00
>                          
> --------------------------------------------------------
>                         Mixing method:                            
> DIRECT_P_MIXING
>                          
> --------------------------------------------------------
>                         No outer SCF
>
>  PW_GRID: Information for grid  
> number                                          1
>  PW_GRID: Cutoff  
> [a.u.]                                                    140.0
>  PW_GRID: spherical  
> cutoff:                                                   NO
>  PW_GRID:   Bounds   1            -27      26                 
> Points:          54
>  PW_GRID:   Bounds   2            -27      26                 
> Points:          54
>  PW_GRID:   Bounds   3            -27      26                 
> Points:          54
>  PW_GRID: Volume element (a.u.^3)  0.5357E-02     Volume  
> (a.u.^3)       843.5418
>  PW_GRID: Grid  
> span                                                    FULLSPACE
>
>  PW_GRID: Information for grid  
> number                                          2
>  PW_GRID: Cutoff  
> [a.u.]                                                     46.7
>  PW_GRID: spherical  
> cutoff:                                                   NO
>  PW_GRID:   Bounds   1            -15      14                 
> Points:          30
>  PW_GRID:   Bounds   2            -15      14                 
> Points:          30
>  PW_GRID:   Bounds   3            -15      14                 
> Points:          30
>  PW_GRID: Volume element (a.u.^3)  0.3124E-01     Volume  
> (a.u.^3)       843.5418
>  PW_GRID: Grid  
> span                                                    FULLSPACE
>
>  PW_GRID: Information for grid  
> number                                          3
>  PW_GRID: Cutoff  
> [a.u.]                                                     15.6
>  PW_GRID: spherical  
> cutoff:                                                   NO
>  PW_GRID:   Bounds   1             -9       8                 
> Points:          18
>  PW_GRID:   Bounds   2             -9       8                 
> Points:          18
>  PW_GRID:   Bounds   3             -9       8                 
> Points:          18
>  PW_GRID: Volume element (a.u.^3)  0.1446         Volume  
> (a.u.^3)       843.5418
>  PW_GRID: Grid  
> span                                                    FULLSPACE
>
>  PW_GRID: Information for grid  
> number                                          4
>  PW_GRID: Cutoff  
> [a.u.]                                                      5.2
>  PW_GRID: spherical  
> cutoff:                                                   NO
>  PW_GRID:   Bounds   1             -4       4                 
> Points:           9
>  PW_GRID:   Bounds   2             -4       4                 
> Points:           9
>  PW_GRID:   Bounds   3             -4       4                 
> Points:           9
>  PW_GRID: Volume element (a.u.^3)   1.157         Volume  
> (a.u.^3)       843.5418
>  PW_GRID: Grid  
> span                                                    FULLSPACE
>
>  RS_GRID: Information for grid  
> number                                          1
>  RS_GRID:   Bounds   1            -27      26                 
> Points:          54
>  RS_GRID:   Bounds   2            -27      26                 
> Points:          54
>  RS_GRID:   Bounds   3            -27      26                 
> Points:          54
>
>  RS_GRID: Information for grid  
> number                                          2
>  RS_GRID:   Bounds   1            -15      14                 
> Points:          30
>  RS_GRID:   Bounds   2            -15      14                 
> Points:          30
>  RS_GRID:   Bounds   3            -15      14                 
> Points:          30
>
>  RS_GRID: Information for grid  
> number                                          3
>  RS_GRID:   Bounds   1             -9       8                 
> Points:          18
>  RS_GRID:   Bounds   2             -9       8                 
> Points:          18
>  RS_GRID:   Bounds   3             -9       8                 
> Points:          18
>
>  RS_GRID: Information for grid  
> number                                          4
>  RS_GRID:   Bounds   1             -4       4                 
> Points:           9
>  RS_GRID:   Bounds   2             -4       4                 
> Points:           9
>  RS_GRID:   Bounds   3             -4       4                 
> Points:           9
>
>  2D_CM| distribution_2d cost model info
>  2D_CM|  
> molecular_distribution                                                 
> NO
>  2D_CM| account for  
> symmetry                                                 YES
>  2D_CM| cost model                                                  
> BLOCK SURFACE
>
>  2D_MC| Monte Carlo annealing to optimize the distribution_2d
>  2D_MC| Number of  
> moves                                                   400000
>  2D_MC| Number of annealing  
> cycles                                            10
>  2D_MC| Number of reduction steps per  
> cycle                                    5
>  2D_MC| Reduction factor per step                                    
> 0.8000000000
>  2D_MC| Termination tolerance                                        
> 0.0200000000
>  2D_MC| Maximum temperature                                          
> 0.5000000000
>  2D_MC| Swap probability                                             
> 0.9000000000
>  2D_MC| Number of processor  
> rows                                               1
>  2D_MC| Number of processor  
> cols                                               1
>  2D_MC| Number of  
> elements                                                     3
>  2D_MC| What do we minimize                                      
> SMALLEST MAXIMUM
>  2D_MC| Cost of optimal  
> distribution                                         374
>  2D_MC| Cost of found  
> distribution                                           374
>  2D_MC| Difference in  
> percent                                                  0
>
>
>  DISTRIBUTION OF THE PARTICLES (ROWS)
>
>   Process row   Number of particles      Number of matrix rows
>
>             0                     3                         -1
>
>           Sum                     3                         -1
>
>
>  DISTRIBUTION OF THE PARTICLES (COLUMNS)
>
>   Process col   Number of particles   Number of matrix columns
>
>             0                     3                         -1
>
>           Sum                     3                         -1
>
>  DISTRIBUTION OF THE NEIGHBOR LISTS
>
>   Total number of particle pairs:                          155
>   Total number of matrix elements:                        9763
>   Average number of particle pairs:                        155
>   Maximum number of particle pairs:                        155
>   Average number of matrix element:                       9763
>   Maximum number of matrix elements:                      9763
>
>
>  DISTRIBUTION OF THE OVERLAP MATRIX
>
>   Number  of non-zero blocks:                                6
>   Percentage non-zero blocks:                           100.00
>   Average number of blocks per CPU:                          6
>   Maximum number of blocks per CPU:                          6
>   Average number of matrix elements per CPU:               374
>   Maximum number of matrix elements per CPU:               374
>
>  Number of  
> electrons:                                                          8
>  Number of occupied  
> orbitals:                                                  4
>  Number of molecular  
> orbitals:                                                 4
>
>  Number of orbital  
> functions:                                                 23
>  Number of independent orbital  
> functions:                                     23
>
>  Extrapolation method: initial_guess
>
>  Atomic guess: The first density matrix is obtained in terms of  
> atomic orbitals
>                and electronic configurations assigned to each  
> atomic kind
>
>  Guess for atomic kind: O
>
>  Electronic structure
>     Total number of core  
> electrons                                          2.00
>     Total number of valence  
> electrons                                       6.00
>     Total number of  
> electrons                                               8.00
>     Multiplicity                                                    
> not specified
>     S   [  2.00] 2.00
>     P      4.00
>
>
>   
> ********************************************************************** 
> *********
>                   Iteration           
> Convergence                     Energy [au]
>   
> ********************************************************************** 
> *********
>                           1         1.66618                      
> -14.807077685535
>                           2         2.18144                      
> -14.856922221361
>                           3        0.941861E-01                  
> -15.651433198989
>                           4        0.311542E-02                  
> -15.652878316096
>                           5        0.129713E-02                  
> -15.652879617314
>                           6        0.810331E-03                  
> -15.652879783588
>                           7        0.223809E-04                  
> -15.652879889876
>                           8        0.143180E-06                  
> -15.652879889960
>
>  Energy components [Hartree]           Total Energy ::           
> -15.652879889960
>                                         Band Energy ::            
> -2.992123709411
>                                      Kinetic Energy ::            
> 11.832933160969
>                                         Core Energy ::           
> -26.139880136201
>                                           XC Energy ::            
> -3.155492704318
>                                      Coulomb Energy ::            
> 13.642492950559
>                        Total Pseudopotential Energy ::           
> -38.007855496846
>                        Local Pseudopotential Energy ::           
> -39.320898599300
>                     Nonlocal Pseudopotential Energy ::             
> 1.313043102454
>                                         Confinement ::             
> 0.350421996757
>
>  Orbital energies  State     L     Occupation   Energy 
> [a.u.]          Energy[eV]
>
>                        1     0          2.000       
> -0.861204          -23.434552
>                        2     0          0.000        
> 0.744977           20.271849
>
>                        1     1          4.000       
> -0.317429           -8.637681
>                        2     1          0.000        
> 0.561513           15.279549
>
>
>  Guess for atomic kind: H
>
>  Electronic structure
>     Total number of core  
> electrons                                          0.00
>     Total number of valence  
> electrons                                       1.00
>     Total number of  
> electrons                                               1.00
>     Multiplicity                                                    
> not specified
>     S      1.00
>
>
>   
> ********************************************************************** 
> *********
>                   Iteration           
> Convergence                     Energy [au]
>   
> ********************************************************************** 
> *********
>                           1        0.316896E-02                   
> -0.422453501026
>                           2        0.328845E-03                   
> -0.422462494147
>                           3        0.113312E-06                   
> -0.422462591984
>
>  Energy components [Hartree]           Total Energy ::            
> -0.422462591984
>                                         Band Energy ::            
> -0.193030813655
>                                      Kinetic Energy ::             
> 0.475635387250
>                                         Core Energy ::            
> -0.478998252516
>                                           XC Energy ::            
> -0.248263936733
>                                      Coulomb Energy ::             
> 0.304799597265
>                        Total Pseudopotential Energy ::            
> -0.972153085242
>                        Local Pseudopotential Energy ::            
> -0.972153085242
>                     Nonlocal Pseudopotential Energy ::             
> 0.000000000000
>                                         Confinement ::             
> 0.175194454757
>
>  Orbital energies  State     L     Occupation   Energy 
> [a.u.]          Energy[eV]
>
>                        1     0          1.000       
> -0.193031           -5.252636
>                        2     0          0.000        
> 0.807984           21.986353
>
>  Re-scaling the density matrix to get the right number of electrons
>                   # Electrons              Trace(P)                
> Scaling factor
>                             8                  
> 8.002                        1.000
>
>
>  SCF WAVEFUNCTION OPTIMIZATION
>
>   Step     Update method      Time    Convergence         Total  
> energy    Change
>    
> ---------------------------------------------------------------------- 
> --------
>
>   Total electronic density (r-space):          -7.9999999948         
> 0.0000000052
>   Total core charge density (r-space):          8.0000000000         
> 0.0000000000
>   Total charge density (r-space):                                    
> 0.0000000052
>   Total charge density (g-space):                                    
> 0.0000000052
>      1 P_Mix/Diag. 0.40E+00    0.3     1.96524988        
> -17.0390500821 -1.70E+01
>
>   Total electronic density (r-space):          -4.7999999969         
> 3.2000000031
>   Total core charge density (r-space):          8.0000000000         
> 0.0000000000
>   Total charge density (r-space):                                    
> 3.2000000032
>   Total charge density (g-space):                                    
> 3.2000000032
>      2 P_Mix/Diag. 0.40E+00    0.4     1.17914993        
> -13.5426292836  3.50E+00
>
>   Total electronic density (r-space):          -2.8799999981         
> 5.1200000019
>   Total core charge density (r-space):          8.0000000000         
> 0.0000000000
>   Total charge density (r-space):                                    
> 5.1200000019
>   Total charge density (g-space):                                    
> 5.1200000019
>      3 P_Mix/Diag. 0.40E+00    0.4     0.70748996         
> -9.9067192962  3.64E+00
>
>   Total electronic density (r-space):          -1.7279999989         
> 6.2720000011
>   Total core charge density (r-space):          8.0000000000         
> 0.0000000000
>   Total charge density (r-space):                                    
> 6.2720000011
>   Total charge density (g-space):                                    
> 6.2720000011
>      4 P_Mix/Diag. 0.40E+00    0.4     0.42449397         
> -7.1955092465  2.71E+00
>
>   Total electronic density (r-space):          -1.0367999993         
> 6.9632000007
>   Total core charge density (r-space):          8.0000000000         
> 0.0000000000
>   Total charge density (r-space):                                    
> 6.9632000007
>   Total charge density (g-space):                                    
> 6.9632000007
>      5 P_Mix/Diag. 0.40E+00    0.4     0.25469638         
> -5.3903907002  1.81E+00
>
>   Total electronic density (r-space):          -0.6220799996         
> 7.3779200004
>   Total core charge density (r-space):          8.0000000000         
> 0.0000000000
>   Total charge density (r-space):                                    
> 7.3779200004
>   Total charge density (g-space):                                    
> 7.3779200004
> Aborted
>
>
> Could anyone help me please ?
>
> Thank you,
> Regards,
> Sandeep kumar reddy
> Molecular simulations lab,
> JNCASR
>
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