 
  **** **** ******  **  PROGRAM STARTED AT              Wed May 29 13:51:20 2002
 ***** ** ***  *** **   PROGRAM STARTED ON                                    ka
 **    ****   ******    PROGRAM STARTED BY                                gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 29536
  **** **  *******  **  PROGRAM STARTED IN 
                    /home/chem/gloria/CP2K/CP2K/tests/LII/CHARGE_TRANSFER/dimer_
 
 CP2K| Program name                                                          POL
 CP2K| Input file name                                        input_minimization
 CP2K| Project name                                                          lii
 CP2K| Default FFT library                                                 FFTSG
 CP2K| Default basis set file                                          BASIS_SET
 CP2K| Default external potential file                                 POTENTIAL
 CP2K| Default library path                                                   ./
 CP2K| Global print level                                                      1
 CP2K| Total number of processors                                              1
 CP2K| This output from processor                                              0
 
 CONTROL| Run type                                                        ENERGY
 CONTROL| Unit type                                                       ATOMIC
 CONTROL| Use of symmetry                                                     No
 CONTROL| Path Integrals                                                      No
 CONTROL| Set file name                                                  lii.set
 CONTROL| Data file name                                                 lii.dat
 CONTROL| Topology file name                                             lii.top
 CONTROL| Print level                                                          1


 MOLECULE| Number of molecule types                                            2
 MOLECULE| Molecule type Molecule name           Molecules           Nose option
 MOLECULE|      1               iodine                1                   GLOBAL
 MOLECULE|      2              lithium                1                   GLOBAL

 CELL| Reference Cell 
 CELL| Periodic in X direction                                               YES
 CELL| Periodic in Y direction                                               YES
 CELL| Periodic in Z direction                                               YES
 CELL| Poisson Solver                                                   STANDARD
 CELL| Parameters                                    15.0000    0.0000    0.0000
 CELL|                                                0.0000   15.0000    0.0000
 CELL|                                                0.0000    0.0000   15.0000

 MOLECULE| Molecule name                                                  iodine
 MOLECULE| Number of atoms                                                     1
 MOLECULE| Number of atom types                                                1
 MOLECULE|                             Atom                  Weight       Charge
 MOLECULE|                             i                  126.90400      0.00000
 MOLECULE| Number of effective densities                                       1
 MOLECULE| name of rho0 basis set                           i                   
 MOLECULE| library for basis set                            I_RHO0              
 MOLECULE| max grid points                                                    30
 MOLECULE| epsilon                                                     0.000000
 MOLECULE| Number of polarization densities                                    1
 MOLECULE| name of polarizable basis set                    i                   
 MOLECULE| library for basis set                            I_DRHO              
 MOLECULE| max grid points                                                    30
 MOLECULE| epsilon                                                     0.000000

 MOLECULE| Molecule name                                                 lithium
 MOLECULE| Number of atoms                                                     1
 MOLECULE| Number of atom types                                                1
 MOLECULE|                             Atom                  Weight       Charge
 MOLECULE|                             li                   6.93900      0.00000
 MOLECULE| Number of effective densities                                       1
 MOLECULE| name of rho0 basis set                           li                  
 MOLECULE| library for basis set                            LI_RHO0             
 MOLECULE| max grid points                                                    30
 MOLECULE| epsilon                                                     0.000000
 MOLECULE| Number of polarization densities                                    1
 MOLECULE| name of polarizable basis set                    li                  
 MOLECULE| library for basis set                            LI_DRHO             
 MOLECULE| max grid points                                                    30
 MOLECULE| epsilon                                                     0.000000
 FORCE FIELD| Non-bonded interaction parameters
 FORCE FIELD| Williams       i      i                 A[K]            0.2196E+07
 FORCE FIELD|                                     B [A^-1]                2.0667
 FORCE FIELD|                                    C [K A^6]            0.0000E+00
 FORCE FIELD|                                     rcut [A]                6.5000
 FORCE FIELD| Williams       i      li                A[K]            0.3803E+07
 FORCE FIELD|                                     B [A^-1]                2.0906
 FORCE FIELD|                                    C [K A^6]            0.0000E+00
 FORCE FIELD|                                     rcut [A]                6.5000
 FORCE FIELD| Williams       li     li                A[K]            0.5321E+04
 FORCE FIELD|                                     B [A^-1]                5.4600
 FORCE FIELD|                                    C [K A^6]            0.0000E+00
 FORCE FIELD|                                     rcut [A]                6.5000

 ENERGY MINIMIZATION
 ENERGY| Minimization type                                                DIIS
 ENERGY| Max Number of iteration                                            5000
 ENERGY| Max tolerance                                                0.1000E-05
 ENERGY| delta                                                        -5.000    
 ENERGY| number of diis vectors                                                5
 MD| Molecular Dynamics Protocol 
 MD| Ensemble Type                                                           NVE
 MD| Restart Type                                                           INIT
 MD| Number of Time Steps                                                      5
 MD| Time Step [fs]                                                         4.00
 MD| Temperature [K]                                                     1500.00
 MD| Verlet buffer skin [Angstrom]                                          1.00
 MD| Pol Basis Type                                                           PW
 MD| Pol PW cutoff [Ryd]                                                   10.00
 MD| Pol Ensemble Type                                                       NVE
 MD| Pol Temperature [K]                                                    0.00
 MD| Pol Mass [au]                                                          1.00
 MD| Pol Nose-Hoover-Chain parameters 
 MD| Pol Nose-Hoover-Chain length                                              1
 MD| Pol Nose-Hoover-Chain time constant [fs]                          1000.0000
 MD| Pol Order of Yoshida integrator                                           1
 MD| Pol Number of multiple time steps                                         1
 MD| Print MD information every                                       10 step(s)
 MD| File type     Print frequency[steps]                             File names
 MD| Coordinates           10                                            lii.crd
 MD| Velocities            10                                            lii.vel
 MD| Energies              10                                           lii.ener
 MD| Temperature           10                                           lii.temp
 MD| Pressure Tensor       10                                          lii.ptens
 MD| Dump                  10                                           lii.dump
 
 ATOM| No input section &ATOMS found 
 ATOM| Try to read default file                                          lii.dat
 ATOM| Box parameters [Angstrom]
 ATOM|                                    15.00000        0.00000        0.00000
 ATOM|                                     0.00000       15.00000        0.00000
 ATOM|                                     0.00000        0.00000       15.00000
 ATOM| Number of atoms read                                                    2

 EMPIRICAL_PARAMETERS| atom type                               i
 EMPIRICAL_PARAMETERS| Number of sets                                          2
 EMPIRICAL| angular momentum number                                            0
 EMPIRICAL| Hohemberg-Kohn parameter                                     -0.269296
 EMPIRICAL| Hardness parameter                                           -1.279962
 EMPIRICAL| angular momentum number                                            1
 EMPIRICAL| Hohemberg-Kohn parameter                                      0.000000
 EMPIRICAL| Hardness parameter                                           -3.066831

 EMPIRICAL_PARAMETERS| atom type                              li
 EMPIRICAL_PARAMETERS| Number of sets                                          1
 EMPIRICAL| angular momentum number                                            0
 EMPIRICAL| Hohemberg-Kohn parameter                                     -1.212000
 EMPIRICAL| Hardness parameter                                           27.450560

 POL_GRIDS_INIT| Ref. grid number                                  1
 POL_GRIDS_INIT| Ref. small box grid                              30    30    30
 POL_GRIDS_INIT| Ref. full box grid                               30    30    30
 POL_GRIDS_INIT| grid number                                       2
 POL_GRIDS_INIT| Small box grid                                   30    30    30
 POL_GRIDS_INIT| Full box grid                                    30    30    30
 POL_GRIDS_INIT| grid number                                       3
 POL_GRIDS_INIT| Small box grid                                   30    30    30
 POL_GRIDS_INIT| Full box grid                                    30    30    30
 POL_GRIDS_INIT| grid number                                       4
 POL_GRIDS_INIT| Small box grid                                   30    30    30
 POL_GRIDS_INIT| Full box grid                                    30    30    30
 POL_GRIDS_INIT| grid number                                       5
 POL_GRIDS_INIT| Small box grid                                   30    30    30
 POL_GRIDS_INIT| Full box grid                                    30    30    30
 NPOINTS REF GRID |  pw grid                                      45    45    45
 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: overlap neighbor list  *********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 
 *******************************************************************************
 ITERATION NUMBER        =                                                     1
 MAX FORCE ON COEFFICENTS =                                        0.6221119E-06
 odiis error              =                                        0.7699243E-05
 CLASSIC  ENERGY    =                                              0.2797173E-02
 POL OVERLAP ENERGY   =                                            0.1063669E+00
 ELECTROSTATIC ENERGY  =                                           0.1558869E+01
 HK CONTRIBUTION     =                                            -0.2992607E+01
  TOTAL ENERGY       =                                            -0.1324574E+01
 DELTA E           =                                               0.5201539E-08
 *******************************************************************************
 
                      ******************************
                      *    CONVERGENCE ACHIEVED    *
                      *    IN COEF MINIMIZATION    *
                      ******************************
 

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                        CALLS  CPU TIME T  PERFORMANCE   ELAPSED TIME
 CP2K                                  1      2.95 I       ---             3.18
 CONTROL                               1      2.95 I       ---             3.18
 CNTL_WORK                             1      2.49 I       ---             2.69
 FORCE                                 2      2.14 I       ---             2.29
 fft_wrap_pw1pw2                      64      0.50 I       ---             0.53
 CNTL_INIT                             1      0.46 I       ---             0.49
 PROJECTOR_EVALUATE                   10      0.16 I       ---             0.16
 FORCE_EVALUATE                       10      0.12 I       ---             0.12
 PW_COPY                              72      0.10 I  13.4 Mcopy           0.11
 PW_SCATTER                           48      0.08 I   3.4 Mcopy           0.08
 HARTREE                              12      0.07 I       ---             0.08
 -------------------------------------------------------------------------------


  **** **** ******  **  PROGRAM ENDED AT                Wed May 29 13:51:24 2002
 ***** ** ***  *** **   PROGRAM RAN ON                                        ka
 **    ****   ******    PROGRAM RAN BY                                    gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 29536
  **** **  *******  **  PROGRAM RAN IN     
                    /home/chem/gloria/CP2K/CP2K/tests/LII/CHARGE_TRANSFER/dimer_

 

