 gloria@baal has created process number                                    39902

  **** **** ******  **  PROGRAM STARTED AT              Fri Feb 27 18:08:04 2004
 ***** ** ***  *** **   PROGRAM STARTED ON                                  baal
 **    ****   ******    PROGRAM STARTED BY                                gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 39902
  **** **  *******  **  PROGRAM STARTED IN 
                                         /home/chem/gloria/cp2k/tests/KG/LiI_Pol

 CP2K| Program compiled at                       Fri Feb 27 14:12:04 TZ=CET 2004
 CP2K| Program compiled on                                                  baal
 CP2K| Program compiled for                                   AIX-PowerPC_POWER3
 CP2K| Last CVS entry                 xc_xbecke88.F/1.8/Fri Feb 27 13:10:05 2004

 IO| Input file name                                                 input_dimer
 IO| Output file name                                                   (stdout)
 IO| Error file name                                                    (stdout)
 IO| Library path                                                             ./
 IO| Basis set file name                                               BASIS_SET
 IO| Potential file name                                               POTENTIAL
 IO| Restart file name                                                   RESTART
 IO| Coordinate file name                                            input_dimer
 CP2K| Program name                                                           KG
 CP2K| Project name                                                          lii
 CP2K| Default FFT library                                                 FFTSG
 CP2K| Run type                                        WAVEFUNCTION OPTIMIZATION
 CP2K| Global print level                                                      4
 CP2K| Total number of message passing processes                               1
 CP2K| Number of threads for this process                                      1
 CP2K| This output is from process                                             0


 DFT| Force calculation                                                       NO
 DFT| Cutoffs: density                                               0.10000E-11
 DFT|          gradient                                              0.10000E-11
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 DFT| XC mesh (PW density)                                               default
 FUNCTIONAL| Exchange Functional                                            NONE
 FUNCTIONAL| Correlation Functional                                         PADE
              S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
 FUNCTIONAL| Kinetic Energy Functional                                        TF
                       Thomas-Fermi kinetic energy functional: see Parr and Yang
                           *** WARNING : THIS FUNCTIONAL IS NOT FULLY TESTED ***

 KG| Method:                                                              KG_POL
 KG| Number of grid levels:                                                    1
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 KG| Density cutoff [a.u.]:                                                 80.0
 KG| Grid level progression factor:                                          2.0
 KG| Relative density cutoff [a.u.]:                                        25.0
 KG| Interaction thresholds: eps_pgf_orb:                                1.0E-16
 KG|                         eps_core_charge:                            1.0E-96
 KG|                         eps_rho_gspace:                             1.0E-16
 KG|                         eps_rho_rspace:                             1.0E-16
 KG|                         eps_gvg_rspace:                             1.0E-16

 CELL| Volume [ANGSTROM**3]:                                            3375.000
 CELL| Vector a [ANGSTROM]:      15.000     0.000     0.000    |a| =      15.000
 CELL| Vector b [ANGSTROM]:       0.000    15.000     0.000    |b| =      15.000
 CELL| Vector c [ANGSTROM]:       0.000     0.000    15.000    |c| =      15.000
 CELL| Angle (b,c) [degree]:                                              90.000
 CELL| Angle (a,c) [degree]:                                              90.000
 CELL| Angle (a,b) [degree]:                                              90.000
 CELL| Grid size for subcell generation                                    0.000
 Entering topology_control
   Entering read_topology_section
   Exiting  read_topology_section
   Entering coordinate_control
   Exiting  coordinate_control
   Entering connectivity_control
     Entering topology_generate_bond
     Exiting  topology_generate_bond
     Entering topology_generate_bend
     Exiting  topology_generate_bend
     Entering topology_generate_dihe
     Exiting  topology_generate_dihe
     Entering topology_generate_molecule
     Exiting  topology_generate_molecule
   Exiting  connectivity_control
   Entering topology_connectivity_pack
   Exiting  topology_connectivity_pack
   Entering topology_coordinate_pack
   Exiting  topology_coordinate_pack
 Exiting  topology_control


 BASIS SET INFORMATION (Unnormalised Gaussian-type functions)

  1. Atomic kind: I

   - GTO basis set information

     GTO basis set name: KG-PDM-CPMD

     Set   Shell     n   l            Exponent    Coefficient

       1       1     1   0            1.000000     -15.243343
                                      0.800000      47.687841
                                      0.600000     -47.737747
                                      0.400000      15.283418
                                      0.200000      -7.990168

   - GTO basis set information

     GTO basis set name: I_DRHO

     Set   Shell     n   l            Exponent    Coefficient

       1       1     1   0            1.000000       0.211820
                                      0.800000      -0.553363
                                      0.600000       0.663648
                                      0.400000      -0.366273
                                      0.200000       0.052003

       2       1     2   1            1.040730       0.117482
                                      0.368462       0.023436

  2. Atomic kind: Li

   - GTO basis set information

     GTO basis set name: KG-PDM-CPMD

     Set   Shell     n   l            Exponent    Coefficient

       1       1     1   0            4.000000      -2.000000


 ATOMIC KIND INFORMATION

  1. Atomic kind: I

     Number of atoms of this atomic kind in the cell:      1

   - Orbital basis set information

     Orbital basis set name: KG-PDM-CPMD

     Number of orbital shell sets:                 1
     Number of orbital shells:                     1
     Number of primitive Cartesian functions:      5
     Number of Cartesian basis functions:          1
     Number of spherical basis functions:          1

     Normalised Cartesian orbitals

     Set   Shell   Orbital            Exponent    Coefficient

       1       1    1s                1.000000      -2.737508
                                      0.800000       6.127987
                                      0.600000      -3.984410
                                      0.400000       0.694362
                                      0.200000      -0.128344

   - Auxiliary basis set information

     Auxiliary basis set name: I_DRHO

     Number of orbital shell sets:                 2
     Number of orbital shells:                     2
     Number of primitive Cartesian functions:      7
     Number of Cartesian basis functions:          4
     Number of spherical basis functions:          4

     Normalised Cartesian auxiliary functions

     Set   Shell   Function           Exponent    Coefficient

       1       1    1s                1.000000       0.211820
                                      0.800000      -0.553363
                                      0.600000       0.663648
                                      0.400000      -0.366273
                                      0.200000       0.052003

       2       1    2px               1.040730       0.117482
                                      0.368462       0.023436
       2       1    2py               1.040730       0.117482
                                      0.368462       0.023436
       2       1    2pz               1.040730       0.117482
                                      0.368462       0.023436


   - Potential information

     Potential name: ELP

     Description: Local pseudopotential for KG-MD

     Atomic Effective Charge:    7.000000

     Gaussian exponent of the core charge distribution:     1.301330

           Parameters of the local pseudopotential:

       alpha       rloc        C1          C2          C3          C4
           1.301330    0.619857  -17.124522   -0.000236

           Parameters of the local pseudopotential:

       alpha       rloc        C1          C2          C3          C4
           1.159802    0.656588   22.670665

  2. Atomic kind: Li

     Number of atoms of this atomic kind in the cell:      1

   - Orbital basis set information

     Orbital basis set name: KG-PDM-CPMD

     Number of orbital shell sets:                 1
     Number of orbital shells:                     1
     Number of primitive Cartesian functions:      1
     Number of Cartesian basis functions:          1
     Number of spherical basis functions:          1

     Normalised Cartesian orbitals

     Set   Shell   Orbital            Exponent    Coefficient

       1       1    1s                4.000000      -2.873394


   - Potential information

     Potential name: ELP

     Description: Local pseudopotential for KG-MD

     Atomic Effective Charge:    3.000000

     Gaussian exponent of the core charge distribution:     3.125000

           Parameters of the local pseudopotential:

       alpha       rloc        C1          C2          C3          C4
           3.125000    0.400000  -14.034868    9.553476   -1.766488    0.084370


 MOLECULE KIND INFORMATION

  1. Molecule kind: I

     Number of atoms:         1

     Atom    atomic kind name    atom name (label)
        1                   I                    I

     Number of molecules:     1

     Molecule list:     1

  2. Molecule kind: Li

     Number of atoms:         1

     Atom    atomic kind name    atom name (label)
        1                  Li                   Li

     Number of molecules:     1

     Molecule list:     2


 RADII OF THE ORBITAL BASIS IN ANGSTROM

  Kind   Label       Radius

     1   I          6.979155
     2   Li         1.628819


 RADII OF THE SHELL SETS OF THE ORBITAL BASIS IN ANGSTROM

  Kind   Label   Set       Radius

     1   I         1      6.979155

     2   Li        1      1.628819


 RADII OF THE PRIMITIVE GAUSSIAN FUNCTIONS OF THE ORBITAL BASIS IN ANGSTROM

  Kind   Label   Set       Radius

     1   I         1      3.255554
                          3.678363
                          4.223691
                          5.053338
                          6.979155

     2   Li        1      1.628819


 RADII OF THE CORE CHARGE DISTRIBUTIONS IN ANGSTROM

  Kind   Label       Radius

     1   I          6.906576
     2   Li         4.461577


 SCF PARAMETERS

  Density guess: ATOMIC

  max_scf:             300
  max_diis:              5
  write_restart_each:  100
  eps_scf:            1.00E-05
  eps_diis:           1.00E-01
  eps_eigval:         1.00E-05
  eps_jacobi:         0.00E+00
  jacobi_threshold:   1.00E-07
  p_mix:              0.40
  work_syevx:         1.00
  level_shift [a.u.]: 0.00
  smear [a.u.]:       0.00

 PW_GRID: Information for grid number                                          1
 PW_GRID:   Bounds   1            -60      59                Points:         120
 PW_GRID:   Bounds   2            -60      59                Points:         120
 PW_GRID:   Bounds   3            -60      59                Points:         120
 PW_GRID: Volume element (a.u.^3)  0.1318E-01     Volume (a.u.^3)     22775.6293
 PW_GRID: Grid span                                                    FULLSPACE



  ---------------------------------
  --        MULTIGRID INFO       --
  ---------------------------------
  total gridlevel count  :        0
  count for grid       1:        0

 PW_GRID: Information for grid number                                          2
 PW_GRID:   Bounds   1            -60      59                Points:         120
 PW_GRID:   Bounds   2            -60      59                Points:         120
 PW_GRID:   Bounds   3            -60      59                Points:         120
 PW_GRID: Volume element (a.u.^3)  0.1318E-01     Volume (a.u.^3)     22775.6293
 PW_GRID: Grid span                                                    FULLSPACE



  Step         maxerr                           Time               Convergence
  Total energy

  -----------------------------------------------------------------------------

  Total core charge density (r-space):       -10.0000000000
  Total charge density (r-space):                                 -0.0000002032
  Total rho_coefs charge density (r-space):                        0.0000000000
  Maximum coefficent gradient                                      0.3051485882

  Overlap energy of the core charge distribution:              0.02731897056057
  Self energy of the core charge distribution:               -28.64687973052647
  Pseudopotential  energy:                                    -1.94868575180013
  Pseudopotential  energy  due to coefs:                      -0.25210731576439
  Hartree energy:                                              9.31432158723634
  Exchange-correlation energy:                                 5.03210624742737
  1st order correction to xc energy coefs                     -0.39289712634602
  2nd order correction to xc energy coefs                      0.14770964290791
  Total energy:                                              -16.71911347630483

  Total core charge density (r-space):       -10.0000000000
  Total charge density (r-space):                                 -0.0000002032
  Total rho_coefs charge density (r-space):                        0.0000000000
  Maximum coefficent gradient                                      0.2444740279

  Overlap energy of the core charge distribution:              0.02731897056057
  Self energy of the core charge distribution:               -28.64687973052647
  Pseudopotential  energy:                                    -1.94868575180013
  Pseudopotential  energy  due to coefs:                      -0.23967216538440
  Hartree energy:                                              9.14703674087412
  Exchange-correlation energy:                                 5.03210624742737
  1st order correction to xc energy coefs                     -0.34337387629055
  2nd order correction to xc energy coefs                      0.09103762601866
  Total energy:                                              -16.88111193912083
     1    0.31E+00               139.73        0.2444740279      -16.8811119391

  Total core charge density (r-space):       -10.0000000000
  Total charge density (r-space):                                 -0.0000002032
  Total rho_coefs charge density (r-space):                        0.0000000000
  Maximum coefficent gradient                                      0.0344448287

  Overlap energy of the core charge distribution:              0.02731897056057
  Self energy of the core charge distribution:               -28.64687973052647
  Pseudopotential  energy:                                    -1.94868575180013
  Pseudopotential  energy  due to coefs:                      -0.17825914527289
  Hartree energy:                                              8.64869555950870
  Exchange-correlation energy:                                 5.03210624742737
  1st order correction to xc energy coefs                     -0.13075521413232
  2nd order correction to xc energy coefs                      0.01818291125994
  Total energy:                                              -17.17827615297523
     2    0.38E-01                14.98        0.0344448287      -17.1782761530

  Total core charge density (r-space):       -10.0000000000
  Total charge density (r-space):                                 -0.0000002032
  Total rho_coefs charge density (r-space):                        0.0000000000
  Maximum coefficent gradient                                      0.0007310757

  Overlap energy of the core charge distribution:              0.02731897056057
  Self energy of the core charge distribution:               -28.64687973052647
  Pseudopotential  energy:                                    -1.94868575180013
  Pseudopotential  energy  due to coefs:                      -0.08405497086001
  Hartree energy:                                              8.45062540771545
  Exchange-correlation energy:                                 5.03210624742737
  1st order correction to xc energy coefs                     -0.02811704953333
  2nd order correction to xc energy coefs                      0.01367595058992
  Total energy:                                              -17.18401092642663
     3    0.91E-03                14.98        0.0007310757      -17.1840109264

  Total core charge density (r-space):       -10.0000000000
  Total charge density (r-space):                                 -0.0000002032
  Total rho_coefs charge density (r-space):                        0.0000000000
  Maximum coefficent gradient                                      0.0000000004

  Overlap energy of the core charge distribution:              0.02731897056057
  Self energy of the core charge distribution:               -28.64687973052647
  Pseudopotential  energy:                                    -1.94868575180013
  Pseudopotential  energy  due to coefs:                      -0.08369489297044
  Hartree energy:                                              8.45048215599103
  Exchange-correlation energy:                                 5.03210624742737
  1st order correction to xc energy coefs                     -0.02815664137743
  2nd order correction to xc energy coefs                      0.01349586394048
  Total energy:                                              -17.18401377875502
     4    0.44E-09                14.96        0.0000000004      -17.1840137788

  *** SCF run converged in    4steps ***


  ---------------------------------
  --        MULTIGRID INFO       --
  ---------------------------------
  total gridlevel count  :       76
  count for grid       1:       76

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                    CALLS  ASD CPU TIME T  PERFORMANCE   ELAPSED TIME
 CP2K                              1  1.0   107.64 I       ---            206.36
 kg_energies                       1  2.0    86.69 I   0.0                184.78
 calc_c_gradients                  5  3.8    75.49 I   0.0                122.95
 fft_wrap_pw1pw2_all              28  5.5    61.69 I   0.0                105.43
 fft_wrap_pw1pw2_2                28  6.5    61.69 I   0.0                105.42
 init_energy_calculation           1  3.0    11.18 I   0.0                 61.61
 scf_iter                          4  3.0    59.91 I   0.0                 59.97
 fft3d_s                          29  7.3    43.18 I  62.1 Mflops          55.96
 calculate_p_density               5  4.8    23.31 I   0.0                 36.75
 calculate_epc_density             1  4.0     3.96 I   0.0                 36.40
 pw_zero                          39  5.8     5.40 I   4.3 Mzero           24.18
 calculate_v_rspace_forces         5  4.8    21.93 I   0.0                 21.99
 hartree                           5  4.8     1.82 I   0.0                 21.75
 kg_init                           1  3.0    20.92 I   0.0                 21.29
 kg_create_force_env               1  2.0    20.92 I   0.0                 21.29
 kg_rho_setup                      2  4.0    20.86 I   0.0                 21.22
 pw_gather                        12  7.7     7.08 I   1.0 Mcopy           21.01
 calculate_density                 1  4.0     4.83 I   0.0                 18.53
 calc_kxc_derivatives (MODULE      5) 4.8    14.06 I   0.0                 18.02
 pw_grid_setup                     2  6.0    14.44 I   0.0                 14.46
 init_grid                         2  5.0    14.44 I   0.0                 14.46
 xc_calc_derivatives               6  5.7    13.69 I   0.0                 13.73
 pw_copy                          15  5.5     1.59 I   4.3 Mcopy           12.05
 pw_grid_sort                      2  7.0    10.73 I   0.0                 10.78
 pw_scatter                       16  7.4     8.64 I   3.2 Mcopy            8.64
 xc_calculate_pw_old               1  4.0     2.07 I   0.0                  6.34
 SUBROUTINE allocate_kg_densi      2O 5.0     4.28yIe  0.0                  4.62
 -------------------------------------------------------------------------------

  **** **** ******  **  PROGRAM ENDED AT                Fri Feb 27 18:11:30 2004
 ***** ** ***  *** **   PROGRAM RAN ON                                      baal
 **    ****   ******    PROGRAM RAN BY                                    gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 39902
  **** **  *******  **  PROGRAM STARTED IN 
                                         /home/chem/gloria/cp2k/tests/KG/LiI_Pol

