data_Si2.castep
_tcod_software_package CASTEP
_tcod_software_package_version 16.1
_cell_length_a 3.811962
_cell_length_b 3.811962
_cell_length_c 3.811962
_cell_angle_alpha 60.000000
_cell_angle_beta  60.000000
_cell_angle_gamma 60.000000
_space_group_IT_number 227
_symmetry_space_group_name_H-M Fd-3m
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.000000 0.000000 0.000000
Si2 Si 0.250000 0.250000 0.250000
_castep_<beta|phi>_representation 'reciprocal space'
_castep_DFT+D 'Semi-empirical dispersion correction    : off'
_castep_Hirshfeld_analysis off
_castep_Method 'Treating system as non-metallic,'
_castep_Population_analysis_with_cutoff '3.000       A'
_castep_and_number_of_CG_steps 4
_castep_and_number_of_SD_steps 1
_castep_basis_set_accuracy MEDIUM
_castep_checkpoint_writing 'both castep_bin and check files'
_castep_convergence_tolerance_window '3   cycles'
_castep_data_distribution 'optimal for this architecture'
_castep_density_difference_calculation on
_castep_electron_localisation_func_(ELF)_calculation off
_castep_finite_basis_set_correction none
_castep_max._number_of_SCF_cycles 30
_castep_max_force_/_atom_convergence_tol. ignored
_castep_memory_usage_estimate on
_castep_net_charge_of_system 0.000
_castep_number_of_bands 4
_castep_number_of_electrons 8.000
_castep_optimization_strategy 'maximize speed(+++)'
_castep_output_IR_intensity_unit (D/A)**2/amu
_castep_output_charge_unit e
_castep_output_dipole_unit D
_castep_output_efield_unit eV/A/e
_castep_output_energy_unit eV
_castep_output_entropy_unit J/mol/K
_castep_output_force_constant_unit eV/A**2
_castep_output_force_unit eV/A
_castep_output_frequency_unit cm-1
_castep_output_inv_length_unit 1/A
_castep_output_length_unit A
_castep_output_mass_unit amu
_castep_output_pressure_unit GPa
_castep_output_spin_unit hbar/2
_castep_output_time_unit ps
_castep_output_velocity_unit A/ps
_castep_output_verbosity 'normal  (1)'
_castep_output_volume_unit A**3
_castep_periodic_dipole_correction NONE
_castep_plane_wave_basis_set_cut-off '120.0000   eV'
_castep_pseudopotential_representation 'reciprocal space'
_castep_random_number_generator_seed 'randomised (152632298)'
_castep_relativistic_treatment Koelling-Harmon
_castep_size_of_fine_gmax '9.8213   1/A'
_castep_size_of_standard_grid 1.7500
_castep_spin-orbit_coupling off
_castep_stress_calculation off
_castep_timing_information on
_castep_total_energy_/_atom_convergence_tol. '0.1000E-04   eV'
_castep_type_of_calculation 'single point energy'
_castep_using_functional 'Local Density Approximation'
_castep_wavefunctions_paging none
_castep_write_BibTeX_reference_list on
_castep_write_OTFG_pseudopotential_files on
_castep_write_checkpoint_data_to Si2.check
_castep_write_final_density_to_formatted_file on
_castep_write_final_potential_to_formatted_file off
_tcod_computation_log_file
; \
  +-------------------------------------------------+
  |                                                 |
  |      CCC   AA    SSS  TTTTT  EEEEE  PPPP        |
  |     C     A  A  S       T    E      P   P       |
  |     C     AAAA   SS     T    EEE    PPPP        |
  |     C     A  A     S    T    E      P           |
  |      CCC  A  A  SSS     T    EEEEE  P           |
  |                                                 |
  +-------------------------------------------------+
  |                                                 |
  | Welcome to Academic Release CASTEP version 16.1 |          
  | Ab Initio Total Energy Program                  |
  |                                                 |
  | Authors:                                        |
  | M. Segall, M. Probert, C. Pickard, P. Hasnip,   |
  | S. Clark, K. Refson, J. R. Yates, M. Payne      |
  |                                                 |
  | Contributors:                                   |
  | P. Lindan, P. Haynes, J. White, V. Milman,      |
  | N. Govind, M. Gibson, P. Tulip, V. Cocula,      |
  | B. Montanari, D. Quigley, M. Glover,            |
  | L. Bernasconi, A. Perlov, M. Plummer,           |
  | E. McNellis, J. Meyer, J. Gale, D. Jochym       |
  | J. Aarons, B. Walker, R. Gillen, D. Jones       |
  | T. Green, I. J. Bush, C. J. Armstrong,          |
  | E. J. Higgins, E. L. Brown, M. S. McFly         |
  |                                                 |
  | Copyright (c) 2000 - 2015                       |
  |                                                 |
  |     Distributed under the terms of an           |
  |     Agreement between the United Kingdom        |
  |     Car-Parrinello (UKCP) Consortium,           |
  |     Daresbury Laboratory and Accelrys, Inc.     |
  |                                                 |
  | Please cite                                     |
  |                                                 |
  |     "First principles methods using CASTEP"     |
  |                                                 |
  |         Zeitschrift fuer Kristallographie       |
  |           220(5-6) pp. 567-570 (2005)           |
  |                                                 |
  | S. J. Clark, M. D. Segall, C. J. Pickard,       |
  | P. J. Hasnip, M. J. Probert, K. Refson,         |
  | M. C. Payne                                     |
  |                                                 |
  |       in all publications arising from          |
  |              your use of CASTEP                 |
  |                                                 |
  +-------------------------------------------------+
 
 
  Compiled for darwin_x86_64_gfortran4.8 on Fri, 11 Dec 2015 15:41:06 +0000
  from code version Version unavailable
  Compiler: GNU Fortran 4.8.1; Optimisation: intermediate
  MATHLIBS: default (LAPACK version 3.2.1)
  FFT Lib : default
  Fundamental constants values: CODATA 2010
 
  Run started: Mon, 14 Dec 2015 11:59:29 +0000
 
  Pseudo atomic calculation performed for Si 3s2 3p2
 
  Converged in 16 iterations to a total energy of -102.0354 eV
 
  Calculation not parallelised.
 
  ************************************ Title ************************************
  
 
  ***************************** General Parameters ******************************
   
  output verbosity                               : normal  (1)
  write checkpoint data to                       : Si2.check
  type of calculation                            : single point energy
  stress calculation                             : off
  density difference calculation                 : on
  electron localisation func (ELF) calculation   : off
  Hirshfeld analysis                             : off
  unlimited duration calculation
  timing information                             : on
  memory usage estimate                          : on
  write final potential to formatted file        : off
  write final density to formatted file          : on
  write BibTeX reference list                    : on
  write OTFG pseudopotential files               : on
  checkpoint writing                             : both castep_bin and check files
   
  output         length unit                     : A
  output           mass unit                     : amu
  output           time unit                     : ps
  output         charge unit                     : e
  output           spin unit                     : hbar/2
  output         energy unit                     : eV
  output          force unit                     : eV/A
  output       velocity unit                     : A/ps
  output       pressure unit                     : GPa
  output     inv_length unit                     : 1/A
  output      frequency unit                     : cm-1
  output force constant unit                     : eV/A**2
  output         volume unit                     : A**3
  output   IR intensity unit                     : (D/A)**2/amu
  output         dipole unit                     : D
  output         efield unit                     : eV/A/e
  output        entropy unit                     : J/mol/K
   
  wavefunctions paging                           : none
  random number generator seed                   : randomised (115929335)
  data distribution                              : optimal for this architecture
  optimization strategy                          : maximize speed(+++)
 
  *********************** Exchange-Correlation Parameters ***********************
   
  using functional                               : Local Density Approximation
  relativistic treatment                         : Koelling-Harmon
  DFT+D: Semi-empirical dispersion correction    : off
 
  ************************* Pseudopotential Parameters **************************
   
  pseudopotential representation                 : reciprocal space
  <beta|phi> representation                      : reciprocal space
  spin-orbit coupling                            : off
 
  **************************** Basis Set Parameters *****************************
   
  basis set accuracy                             : MEDIUM
  plane wave basis set cut-off                   :   120.0000   eV
  size of standard grid                          :     1.7500
  size of   fine   gmax                          :     9.8213   1/A
  finite basis set correction                    : none
 
  **************************** Electronic Parameters ****************************
   
  number of  electrons                           :  8.000    
  net charge of system                           :  0.000    
  treating system as non-spin-polarized
  number of bands                                :          4
 
  ********************* Electronic Minimization Parameters **********************
   
  Method: Treating system as non-metallic,
          and number of  SD  steps               :          1
          and number of  CG  steps               :          4
   
  total energy / atom convergence tol.           : 0.1000E-04   eV
  max force / atom convergence tol.              : ignored
  convergence tolerance window                   :          3   cycles
  max. number of SCF cycles                      :         30
  periodic dipole correction                     : NONE
 
  *********************** Population Analysis Parameters ************************
   
  Population analysis with cutoff                :  3.000       A
 
  *******************************************************************************
   
 
                            -------------------------------
                                       Unit Cell
                            -------------------------------
         Real Lattice(A)                      Reciprocal Lattice(1/A)
    2.6954645   2.6954645   0.0000000        1.1655107   1.1655107  -1.1655107
    2.6954645   0.0000000   2.6954645        1.1655107  -1.1655107   1.1655107
    0.0000000   2.6954645   2.6954645       -1.1655107   1.1655107   1.1655107
 
                        Lattice parameters(A)       Cell Angles
                     a =    3.811962          alpha =   60.000000
                     b =    3.811962          beta  =   60.000000
                     c =    3.811962          gamma =   60.000000
 
                        Current cell volume =   39.167950       A**3
 
                            -------------------------------
                                      Cell Contents
                            -------------------------------
                          Total number of ions in cell =    2
                       Total number of species in cell =    1
                         Max number of any one species =    2
 
             xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
             x  Element    Atom        Fractional coordinates of atoms  x
             x            Number           u          v          w      x
             x----------------------------------------------------------x
             x  Si           1         0.000000   0.000000   0.000000   x 
             x  Si           2         0.250000   0.250000   0.250000   x 
             xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
 
 
                          No user defined ionic velocities
 
                            -------------------------------
                                    Details of Species
                            -------------------------------
 
                                Mass of species in AMU
                                     Si   28.0855000
 
                           Electric Quadrupole Moment (Barn)
                                     Si    1.0000000 No Isotope Defined
 
                           Files used for pseudopotentials:
                                     Si Si_00.usp
 
                            -------------------------------
                               k-Points For BZ Sampling
                            -------------------------------
                        MP grid size for SCF calculation is  4  4  4
                             with an offset of   0.000  0.000  0.000
                        Number of kpoints used =            10
 
                            -------------------------------
                                Symmetry and Constraints
                            -------------------------------
 
                       Maximum deviation from symmetry =  0.00000         ANG
 
                       Number of symmetry operations   =          48
                       Number of ionic constraints     =           3
                       Point group of crystal =    32: Oh, m-3m, 4/m -3 2/m
                       Space group of crystal =   227: Fd-3m, F 4d 2 3 -1d
 
              Set iprint > 1 for details on symmetry rotations/translations
 
                          Centre of mass is constrained
              Set iprint > 1 for details of linear ionic constraints
 
                          Number of cell constraints= 5
                          Cell constraints are:  1 1 1 0 0 0
 
                          External pressure/stress (GPa)
                           0.00000   0.00000   0.00000
                                     0.00000   0.00000
                                               0.00000
   
 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
 |                                                     Memory          Disk    |
 | Baseline code, static data and system overhead        0.0 MB         0.0 MB |
 | BLAS internal memory storage                          0.0 MB         0.0 MB |
 | Model and support data                                2.8 MB         0.0 MB |
 | Electronic energy minimisation requirements           0.6 MB         0.0 MB |
 | Force calculation requirements                        0.2 MB         0.0 MB |
 |                                               ----------------------------- |
 | Approx. total storage required per process            3.4 MB         0.0 MB |
 |                                                                             |
 | Requirements will fluctuate during execution and may exceed these estimates |
 +-----------------------------------------------------------------------------+
 ------------------------------------------------------------------------ <-- SCF
 SCF loop      Energy                           Energy gain       Timer   <-- SCF
                                                per atom          (sec)   <-- SCF
 ------------------------------------------------------------------------ <-- SCF
 Initial   1.70092784E+002                                          0.39  <-- SCF
       1  -2.03238594E+002                    1.86665689E+002       0.53  <-- SCF
       2  -2.15641673E+002                    6.20153984E+000       0.65  <-- SCF
       3  -2.16090146E+002                    2.24236314E-001       0.78  <-- SCF
       4  -2.16090974E+002                    4.13928089E-004       0.90  <-- SCF
       5  -2.16090976E+002                    1.07243742E-006       1.02  <-- SCF
       6  -2.16090976E+002                    1.63157149E-009       1.20  <-- SCF
 ------------------------------------------------------------------------ <-- SCF
  
 Final energy =  -216.0909760899     eV
 (energy not corrected for finite basis set)
  
 
 Writing analysis data to Si2.castep_bin
 
 Writing model to Si2.check
 
  ***************** Symmetrised Forces *****************
  *                                                    *
  *            Cartesian components (eV/A)             *
  * -------------------------------------------------- *
  *                   x            y            z      *
  *                                                    *
  * Si        1      0.00000      0.00000      0.00000 *
  * Si        2     -0.00000      0.00000     -0.00000 *
  *                                                    *
  ******************************************************
 
  Pseudo atomic calculation performed for Si 3s2 3p2
 
  Converged in 16 iterations to a total energy of -102.0354 eV
 
 Charge spilling parameter for spin component 1 = 0.78%
 
      Atomic Populations (Mulliken)
      -----------------------------
 Species   Ion     s      p      d      f     Total  Charge (e)
 ==============================================================
   Si       1     1.35   2.65   0.00   0.00   4.00     0.00
   Si       2     1.35   2.65   0.00   0.00   4.00     0.00
 ==============================================================
 
             Bond              Population      Length (A)
 ============================================================
          Si 1 -- Si 2              2.99        2.33434
 ============================================================
 
 
 Writing analysis data to Si2.castep_bin
 
 Writing model to Si2.check
  
  A BibTeX formatted list of references used in this run has been written to 
  Si2.bib
  
 Initialisation time =      0.25 s
 Calculation time    =      1.07 s
 Finalisation time   =      0.01 s
 Total time          =      1.33 s
  +-------------------------------------------------+
  |                                                 |
  |      CCC   AA    SSS  TTTTT  EEEEE  PPPP        |
  |     C     A  A  S       T    E      P   P       |
  |     C     AAAA   SS     T    EEE    PPPP        |
  |     C     A  A     S    T    E      P           |
  |      CCC  A  A  SSS     T    EEEEE  P           |
  |                                                 |
  +-------------------------------------------------+
  |                                                 |
  | Welcome to Academic Release CASTEP version 16.1 |          
  | Ab Initio Total Energy Program                  |
  |                                                 |
  | Authors:                                        |
  | M. Segall, M. Probert, C. Pickard, P. Hasnip,   |
  | S. Clark, K. Refson, J. R. Yates, M. Payne      |
  |                                                 |
  | Contributors:                                   |
  | P. Lindan, P. Haynes, J. White, V. Milman,      |
  | N. Govind, M. Gibson, P. Tulip, V. Cocula,      |
  | B. Montanari, D. Quigley, M. Glover,            |
  | L. Bernasconi, A. Perlov, M. Plummer,           |
  | E. McNellis, J. Meyer, J. Gale, D. Jochym       |
  | J. Aarons, B. Walker, R. Gillen, D. Jones       |
  | T. Green, I. J. Bush, C. J. Armstrong,          |
  | E. J. Higgins, E. L. Brown, M. S. McFly         |
  |                                                 |
  | Copyright (c) 2000 - 2015                       |
  |                                                 |
  |     Distributed under the terms of an           |
  |     Agreement between the United Kingdom        |
  |     Car-Parrinello (UKCP) Consortium,           |
  |     Daresbury Laboratory and Accelrys, Inc.     |
  |                                                 |
  | Please cite                                     |
  |                                                 |
  |     "First principles methods using CASTEP"     |
  |                                                 |
  |         Zeitschrift fuer Kristallographie       |
  |           220(5-6) pp. 567-570 (2005)           |
  |                                                 |
  | S. J. Clark, M. D. Segall, C. J. Pickard,       |
  | P. J. Hasnip, M. J. Probert, K. Refson,         |
  | M. C. Payne                                     |
  |                                                 |
  |       in all publications arising from          |
  |              your use of CASTEP                 |
  |                                                 |
  +-------------------------------------------------+
 
 
  Compiled for darwin_x86_64_gfortran4.8 on Fri, 11 Dec 2015 15:41:06 +0000
  from code version Version unavailable
  Compiler: GNU Fortran 4.8.1; Optimisation: intermediate
  MATHLIBS: default (LAPACK version 3.2.1)
  FFT Lib : default
  Fundamental constants values: CODATA 2010
 
  Run started: Mon, 11 Jan 2016 15:26:32 +0000
 
  Pseudo atomic calculation performed for Si 3s2 3p2
 
  Converged in 16 iterations to a total energy of -102.0354 eV
 
  Calculation not parallelised.
 
  ************************************ Title ************************************
  
 
  ***************************** General Parameters ******************************
   
  output verbosity                               : normal  (1)
  write checkpoint data to                       : Si2.check
  type of calculation                            : single point energy
  stress calculation                             : off
  density difference calculation                 : on
  electron localisation func (ELF) calculation   : off
  Hirshfeld analysis                             : off
  unlimited duration calculation
  timing information                             : on
  memory usage estimate                          : on
  write final potential to formatted file        : off
  write final density to formatted file          : on
  write BibTeX reference list                    : on
  write OTFG pseudopotential files               : on
  checkpoint writing                             : both castep_bin and check files
   
  output         length unit                     : A
  output           mass unit                     : amu
  output           time unit                     : ps
  output         charge unit                     : e
  output           spin unit                     : hbar/2
  output         energy unit                     : eV
  output          force unit                     : eV/A
  output       velocity unit                     : A/ps
  output       pressure unit                     : GPa
  output     inv_length unit                     : 1/A
  output      frequency unit                     : cm-1
  output force constant unit                     : eV/A**2
  output         volume unit                     : A**3
  output   IR intensity unit                     : (D/A)**2/amu
  output         dipole unit                     : D
  output         efield unit                     : eV/A/e
  output        entropy unit                     : J/mol/K
   
  wavefunctions paging                           : none
  random number generator seed                   : randomised (152632298)
  data distribution                              : optimal for this architecture
  optimization strategy                          : maximize speed(+++)
 
  *********************** Exchange-Correlation Parameters ***********************
   
  using functional                               : Local Density Approximation
  relativistic treatment                         : Koelling-Harmon
  DFT+D: Semi-empirical dispersion correction    : off
 
  ************************* Pseudopotential Parameters **************************
   
  pseudopotential representation                 : reciprocal space
  <beta|phi> representation                      : reciprocal space
  spin-orbit coupling                            : off
 
  **************************** Basis Set Parameters *****************************
   
  basis set accuracy                             : MEDIUM
  plane wave basis set cut-off                   :   120.0000   eV
  size of standard grid                          :     1.7500
  size of   fine   gmax                          :     9.8213   1/A
  finite basis set correction                    : none
 
  **************************** Electronic Parameters ****************************
   
  number of  electrons                           :  8.000    
  net charge of system                           :  0.000    
  treating system as non-spin-polarized
  number of bands                                :          4
 
  ********************* Electronic Minimization Parameters **********************
   
  Method: Treating system as non-metallic,
          and number of  SD  steps               :          1
          and number of  CG  steps               :          4
   
  total energy / atom convergence tol.           : 0.1000E-04   eV
  max force / atom convergence tol.              : ignored
  convergence tolerance window                   :          3   cycles
  max. number of SCF cycles                      :         30
  periodic dipole correction                     : NONE
 
  *********************** Population Analysis Parameters ************************
   
  Population analysis with cutoff                :  3.000       A
 
  *******************************************************************************
   
 
                            -------------------------------
                                       Unit Cell
                            -------------------------------
         Real Lattice(A)                      Reciprocal Lattice(1/A)
    2.6954645   2.6954645   0.0000000        1.1655107   1.1655107  -1.1655107
    2.6954645   0.0000000   2.6954645        1.1655107  -1.1655107   1.1655107
    0.0000000   2.6954645   2.6954645       -1.1655107   1.1655107   1.1655107
 
                        Lattice parameters(A)       Cell Angles
                     a =    3.811962          alpha =   60.000000
                     b =    3.811962          beta  =   60.000000
                     c =    3.811962          gamma =   60.000000
 
                        Current cell volume =   39.167950       A**3
 
                            -------------------------------
                                      Cell Contents
                            -------------------------------
                          Total number of ions in cell =    2
                       Total number of species in cell =    1
                         Max number of any one species =    2
 
             xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
             x  Element    Atom        Fractional coordinates of atoms  x
             x            Number           u          v          w      x
             x----------------------------------------------------------x
             x  Si           1         0.000000   0.000000   0.000000   x 
             x  Si           2         0.250000   0.250000   0.250000   x 
             xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
 
 
                          No user defined ionic velocities
 
                            -------------------------------
                                    Details of Species
                            -------------------------------
 
                                Mass of species in AMU
                                     Si   28.0855000
 
                           Electric Quadrupole Moment (Barn)
                                     Si    1.0000000 No Isotope Defined
 
                           Files used for pseudopotentials:
                                     Si Si_00.usp
 
                            -------------------------------
                               k-Points For BZ Sampling
                            -------------------------------
                        MP grid size for SCF calculation is  4  4  4
                             with an offset of   0.000  0.000  0.000
                        Number of kpoints used =            10
 
                            -------------------------------
                                Symmetry and Constraints
                            -------------------------------
 
                       Maximum deviation from symmetry =  0.00000         ANG
 
                       Number of symmetry operations   =          48
                       Number of ionic constraints     =           3
                       Point group of crystal =    32: Oh, m-3m, 4/m -3 2/m
                       Space group of crystal =   227: Fd-3m, F 4d 2 3 -1d
 
              Set iprint > 1 for details on symmetry rotations/translations
 
                          Centre of mass is constrained
              Set iprint > 1 for details of linear ionic constraints
 
                          Number of cell constraints= 5
                          Cell constraints are:  1 1 1 0 0 0
 
                          External pressure/stress (GPa)
                           0.00000   0.00000   0.00000
                                     0.00000   0.00000
                                               0.00000
   
 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
 |                                                     Memory          Disk    |
 | Baseline code, static data and system overhead        0.0 MB         0.0 MB |
 | BLAS internal memory storage                          0.0 MB         0.0 MB |
 | Model and support data                                2.8 MB         0.0 MB |
 | Electronic energy minimisation requirements           0.6 MB         0.0 MB |
 | Force calculation requirements                        0.2 MB         0.0 MB |
 |                                               ----------------------------- |
 | Approx. total storage required per process            3.4 MB         0.0 MB |
 |                                                                             |
 | Requirements will fluctuate during execution and may exceed these estimates |
 +-----------------------------------------------------------------------------+
 ------------------------------------------------------------------------ <-- SCF
 SCF loop      Energy                           Energy gain       Timer   <-- SCF
                                                per atom          (sec)   <-- SCF
 ------------------------------------------------------------------------ <-- SCF
 Initial   1.68004810E+002                                          0.38  <-- SCF
       1  -2.00595237E+002                    1.84300024E+002       0.53  <-- SCF
       2  -2.15811668E+002                    7.60821528E+000       0.66  <-- SCF
       3  -2.16086335E+002                    1.37333307E-001       0.78  <-- SCF
       4  -2.16090972E+002                    2.31848508E-003       0.91  <-- SCF
       5  -2.16090976E+002                    2.24173467E-006       1.03  <-- SCF
       6  -2.16090976E+002                    1.44615751E-008       1.17  <-- SCF
 ------------------------------------------------------------------------ <-- SCF
  
 Final energy =  -216.0909760743     eV
 (energy not corrected for finite basis set)
  
 
 Writing analysis data to Si2.castep_bin
 
 Writing model to Si2.check
 
  ***************** Symmetrised Forces *****************
  *                                                    *
  *            Cartesian components (eV/A)             *
  * -------------------------------------------------- *
  *                   x            y            z      *
  *                                                    *
  * Si        1     -0.00000      0.00000      0.00000 *
  * Si        2      0.00000      0.00000     -0.00000 *
  *                                                    *
  ******************************************************
 
  Pseudo atomic calculation performed for Si 3s2 3p2
 
  Converged in 16 iterations to a total energy of -102.0354 eV
 
 Charge spilling parameter for spin component 1 = 0.78%
 
      Atomic Populations (Mulliken)
      -----------------------------
 Species   Ion     s      p      d      f     Total  Charge (e)
 ==============================================================
   Si       1     1.35   2.65   0.00   0.00   4.00     0.00
   Si       2     1.35   2.65   0.00   0.00   4.00     0.00
 ==============================================================
 
             Bond              Population      Length (A)
 ============================================================
          Si 1 -- Si 2              2.99        2.33434
 ============================================================
 
 
 Writing analysis data to Si2.castep_bin
 
 Writing model to Si2.check
  
  A BibTeX formatted list of references used in this run has been written to 
  Si2.bib
  
 Initialisation time =      0.24 s
 Calculation time    =      1.04 s
 Finalisation time   =      0.01 s
 Total time          =      1.29 s
;
