 gloria@baal has created process number                                    34872

  **** **** ******  **  PROGRAM STARTED AT              Fri Feb 27 14:28:58 2004
 ***** ** ***  *** **   PROGRAM STARTED ON                                  baal
 **    ****   ******    PROGRAM STARTED BY                                gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 34872
  **** **  *******  **  PROGRAM STARTED IN   /home/chem/gloria/cp2k/tests/KG/LiI

 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_solid32
 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_solid32
 CP2K| Program name                                                           KG
 CP2K| Project name                                                          lii
 CP2K| Default FFT library                                                 FFTSG
 CP2K| Run type                                               MOLECULAR DYNAMICS
 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                                                      YES
 DFT| Cutoffs: density                                               0.10000E-09
 DFT|          gradient                                              0.10000E-09
 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_NOPOL
 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]:                                            1736.654
 CELL| Vector a [ANGSTROM]:      12.020     0.000     0.000    |a| =      12.020
 CELL| Vector b [ANGSTROM]:       0.000    12.020     0.000    |b| =      12.020
 CELL| Vector c [ANGSTROM]:       0.000     0.000    12.020    |c| =      12.020
 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            2.027989    5597.940456
                                      2.041582  -12618.437522
                                      2.052073    7022.788700
                                      0.257284      -4.706773
                                      0.478202      -3.925071
                                      0.105057      -1.659789

  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            5.987054      -1.510463
                                      3.617267       0.394717
                                      1.750467      -0.884255


 RADII OF THE ORBITAL BASIS IN ANGSTROM

  Kind   Label       Radius

     1   I          9.271723
     2   LI         2.394500


 RADII OF THE SHELL SETS OF THE ORBITAL BASIS IN ANGSTROM

  Kind   Label   Set       Radius

     1   I         1      9.271723

     2   LI        1      2.394500


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

  Kind   Label   Set       Radius

     1   I         1      2.487597
                          2.501957
                          2.479692
                          6.139937
                          4.552032
                          9.271723

     2   LI        1      1.337045
                          1.672262
                          2.394500


 RADII OF THE CORE CHARGE DISTRIBUTIONS IN ANGSTROM

  Kind   Label       Radius

     1   I          7.116566
     2   LI         4.461577


 RADII OF THE LOCAL PART OF THE GTH PSEUDOPOTENTIAL IN ANGSTROM

  Kind   Label       Radius

     1   I          7.207831
     2   LI         4.608985

 PW_GRID: Information for grid number                                          1
 PW_GRID:   Bounds   1            -48      47                Points:          96
 PW_GRID:   Bounds   2            -48      47                Points:          96
 PW_GRID:   Bounds   3            -48      47                Points:          96
 PW_GRID: Volume element (a.u.^3)  0.1325E-01     Volume (a.u.^3)     11719.5250
 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            -48      47                Points:          96
 PW_GRID:   Bounds   2            -48      47                Points:          96
 PW_GRID:   Bounds   3            -48      47                Points:          96
 PW_GRID: Volume element (a.u.^3)  0.1325E-01     Volume (a.u.^3)     11719.5250
 PW_GRID: Grid span                                                    FULLSPACE


 MD| Molecular Dynamics Protocol 
 MD| Output Format                                                        ATOMIC
 MD| Ensemble Type                                                           NVE
 MD| Restart Type                                                           INIT
 MD| Number of Time Steps                                                     25
 MD| Time Step [FS]                                                         1.00
 MD| Temperature [K]                                                      300.00
 MD| Temperature tolerance [K]                                              0.00
 MD| Verlet buffer skin [ANGSTROM]                                          1.00
 MD| effective mass storage                                               GLOBAL
 MD| CoefEnsemble Type                                                       NVT
 MD| Coef Temperature [K]                                                   2.00
 MD| Coef global Mass [au]                                                250.00
 MD| Coef Nose-Hoover-Chain parameters 
 MD| Coef Nose-Hoover-Chain length                                             1
 MD| Coef Nose-Hoover-Chain time constant [FS  ]                        100.0000
 MD| Coef Order of Yoshida integrator                                          3
 MD| Coef Number of multiple time steps                                        2
 MD| Print MD information every                                        5 step(s)
 MD| File type     Print frequency[steps]                             File names
 MD| Coordinates            5                                            lii.crd
 MD| Velocities             5                                            lii.vel
 MD| Energies               5                                           lii.ener
 MD| Potential Energies     5                                            lii.pot
 MD| Temperature            5                                           lii.temp
 MD| Pressure Tensor        5                                          lii.ptens
 MD| Dump                   5                                        lii.restart
 

 Calculation of degrees of freedom
                                                      Number of atoms:        64
                                                Number of constraints:         0
                                  Invariants(translation + rotations):         3
                                                   Degrees of freedom:       189

 ********************** begin of velocity initialization ***********************
 Initial Temperature                                                    300.00 K
 Centre of mass velocity in direction x:                          0.000000000000
 Centre of mass velocity in direction y:                         -0.000000000000
 Centre of mass velocity in direction z:                          0.000000000000
 *********************** end of velocity initialization ************************


  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000954549
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88576899970300
  Hartree energy:                                            257.14067179317590
  Exchange-correlation energy:                               147.62401556011619
  Total energy:                                             -595.62380668793674

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000975461
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88573022928098
  Hartree energy:                                            257.14022534867547
  Exchange-correlation energy:                               147.62481131489787
  Total energy:                                             -595.62341860702418

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000981315
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88559241301463
  Hartree energy:                                            257.13952564302178
  Exchange-correlation energy:                               147.62529421295127
  Total energy:                                             -595.62349759829965

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000972254
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88535611038658
  Hartree energy:                                            257.13857758106388
  Exchange-correlation energy:                               147.62546523095480
  Total energy:                                             -595.62403833971666

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000949326
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88502328817789
  Hartree energy:                                            257.13739101189771
  Exchange-correlation energy:                               147.62532995357273
  Total energy:                                             -595.62502736428542

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000914323
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88459714361787
  Hartree energy:                                            257.13598050522228
  Exchange-correlation energy:                               147.62489839856605
  Total energy:                                             -595.62644328175747

   -MD-       5       5.000         0.092411670       308.796443865      -595.626443282      -595.534031611     -0.000004303117           12.740000


  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000869555
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88408220848912
  Hartree energy:                                            257.13436501050876
  Exchange-correlation energy:                               147.62418472927578
  Total energy:                                             -595.62825751108016

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000817593
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88348414936249
  Hartree energy:                                            257.13256741319123
  Exchange-correlation energy:                               147.62320687124512
  Total energy:                                             -595.63043490782150

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000761018
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88280962816407
  Hartree energy:                                            257.13061400528375
  Exchange-correlation energy:                               147.62198605420926
  Total energy:                                             -595.63293461213209

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000702226
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88205458182806
  Hartree energy:                                            257.12853388972860
  Exchange-correlation energy:                               147.62054630118081
  Total energy:                                             -595.63569943496771

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000643278
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88125050406778
  Hartree energy:                                            257.12635833224465
  Exchange-correlation energy:                               147.61891386188239
  Total energy:                                             -595.63870335457921

   -MD-      10      10.000         0.104669569       349.756590699      -595.638703355      -595.534033785     -0.000006477029           12.740000


  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000585833
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.88039424383419
  Hartree energy:                                            257.12412009075354
  Exchange-correlation energy:                               147.61711669255854
  Total energy:                                             -595.64188250573511

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000531127
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87949478647818
  Hartree energy:                                            257.12185271128851
  Exchange-correlation energy:                               147.61518385103938
  Total energy:                                             -595.64518326991026

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000480004
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87854965734805
  Hartree energy:                                            257.11958982211280
  Exchange-correlation energy:                               147.61314491044388
  Total energy:                                             -595.64853997106252

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000432968
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87759163919871
  Hartree energy:                                            257.11736443066161
  Exchange-correlation energy:                               147.61102937458344
  Total energy:                                             -595.65192288069534

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000390252
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87661765615380
  Hartree energy:                                            257.11520830153086
  Exchange-correlation energy:                               147.60886620273172
  Total energy:                                             -595.65526819905995

   -MD-      15      15.000         0.121230076       405.094033441      -595.655268199      -595.534038123     -0.000010814981           12.740000


  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000351885
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87562484227269
  Hartree energy:                                            257.11315136807275
  Exchange-correlation energy:                               147.60668337717044
  Total energy:                                             -595.65851514458188

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000317750
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87464533737401
  Hartree energy:                                            257.11122122346001
  Exchange-correlation energy:                               147.60450758435269
  Total energy:                                             -595.66164157745493

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000287640
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87367483697088
  Hartree energy:                                            257.10944274212312
  Exchange-correlation energy:                               147.60236400562050
  Total energy:                                             -595.66459313742212

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000261290
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87270923307642
  Hartree energy:                                            257.10783768232636
  Exchange-correlation energy:                               147.60027607914910
  Total energy:                                             -595.66732052005932

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000238415
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87177874826070
  Hartree energy:                                            257.10642435010612
  Exchange-correlation energy:                               147.59826525337650
  Total energy:                                             -595.66981419346530

   -MD-      20      20.000         0.135788412       453.741161058      -595.669814193      -595.534025782      0.000001526427           12.740000


  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000218725
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87087746725280
  Hartree energy:                                            257.10521735401977
  Exchange-correlation energy:                               147.59635083822232
  Total energy:                                             -595.67203432389476

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000201944
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.87002281452567
  Hartree energy:                                            257.10422744453126
  Exchange-correlation energy:                               147.59454989533731
  Total energy:                                             -595.67397052370893

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000187817
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.86919587274804
  Hartree energy:                                            257.10346146477463
  Exchange-correlation energy:                               147.59287725647738
  Total energy:                                             -595.67558220068918

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                  0.0000000000

  Overlap energy of the core charge distribution:              0.00000000176117
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.86841242330709
  Hartree energy:                                            257.10292235717037
  Exchange-correlation energy:                               147.59134551474753
  Total energy:                                             -595.67686960069932

  Total electronic density (r-space):        320.0000000000
  Total core charge density (r-space):      -320.0000000000
  Total charge density (r-space):                                 -0.0000000000

  Overlap energy of the core charge distribution:              0.00000000166646
  Self energy of the core charge distribution:              -895.50272505107125
  Pseudopotential  energy:                                  -104.86767583908944
  Hartree energy:                                            257.10260917244767
  Exchange-correlation energy:                               147.58996496522616
  Total energy:                                             -595.67782675082049

   -MD-      25      25.000         0.143785864       480.464894435      -595.677826751      -595.534040887     -0.000013578586           12.740000


  ---------------------------------
  --        MULTIGRID INFO       --
  ---------------------------------
  total gridlevel count  :    14976
  count for grid       1:    14976

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                    CALLS  ASD CPU TIME T  PERFORMANCE   ELAPSED TIME
 CP2K                              1  1.0   342.53 I       ---            343.95
 qs_mol_dyn                        1  2.0   331.94 I   0.0                333.39
 FORCE                            26  4.0   331.81 I   0.0                331.78
 velocity_verlet                  25  3.0   318.66 I   0.0                318.61
 fft_wrap_pw1pw2_all             156  5.8   162.41 I   0.0                162.44
 fft_wrap_pw1pw2_2               156  6.8   162.37 I   0.0                162.44
 fft3d_s                         157  7.8   116.08 I  81.5 Mflops         115.99
 calculate_density                26  5.0    92.86 I   0.0                 92.90
 calculate_v_rspace_forces        26  5.0    86.25 I   0.0                 86.24
 xc_calculate_pw_old              26  5.0    68.83 I   0.0                 68.87
 xc_calc_derivatives              26  6.0    67.00 I   0.0                 67.06
 calculate_epc_density            26  5.0    31.58 I   0.0                 31.51
 pw_gather                        78  8.0    19.75 I   3.5 Mcopy           19.79
 pw_scatter                       78  7.6    19.45 I   3.5 Mcopy           19.49
 kg_init                           1  3.0    10.56 I   0.0                 10.52
 kg_create_force_env               1  2.0    10.56 I   0.0                 10.52
 kg_rho_setup                      2  4.0    10.49 I   0.0                 10.45
 calculate_rho0_pp                26  5.0     7.14 I   0.0                  7.16
 pw_grid_setup                     2  6.0     6.90 I   0.0                  6.90
 init_grid                         2  5.0     6.90 I   0.0                  6.90
 -------------------------------------------------------------------------------

  **** **** ******  **  PROGRAM ENDED AT                Fri Feb 27 14:34:42 2004
 ***** ** ***  *** **   PROGRAM RAN ON                                      baal
 **    ****   ******    PROGRAM RAN BY                                    gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 34872
  **** **  *******  **  PROGRAM STARTED IN   /home/chem/gloria/cp2k/tests/KG/LiI

