Test files -H2O

Sandeep Kumar Reddy kuma... at gmail.com
Wed Jan 6 07:47:02 CET 2010


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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