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
_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
;
_[local]_Niggli_cif_reduce_cell_length_a       3.811962
_[local]_Niggli_cif_reduce_cell_length_b       3.811962
_[local]_Niggli_cif_reduce_cell_length_c       3.811962
_[local]_Niggli_cif_reduce_cell_angle_alpha    60
_[local]_Niggli_cif_reduce_cell_angle_beta     60
_[local]_Niggli_cif_reduce_cell_angle_gamma    60
_[local]_Delaunay_cif_reduce_cell_length_a     3.811962
_[local]_Delaunay_cif_reduce_cell_length_b     3.811962
_[local]_Delaunay_cif_reduce_cell_length_c     3.811962
_[local]_Delaunay_cif_reduce_cell_angle_alpha  90
_[local]_Delaunay_cif_reduce_cell_angle_beta   120
_[local]_Delaunay_cif_reduce_cell_angle_gamma  120
_[local]_Niggli_conv_cif_reduce_cell_length_a  5.39092835965
_[local]_Niggli_conv_cif_reduce_cell_length_b  5.39092835965
_[local]_Niggli_conv_cif_reduce_cell_length_c  5.39092835965
_[local]_Niggli_conv_cif_reduce_cell_angle_alpha 90
_[local]_Niggli_conv_cif_reduce_cell_angle_beta 90
_[local]_Niggli_conv_cif_reduce_cell_angle_gamma 90
_[local]_Niggli_conv_cif_reduce_cell_crystal_system cF
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
