annotate test-data/Si.castep @ 5:eea73e1f65cb draft

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 8e96fbcca17150ece3ee6bf15bf0969bd014a5ca

 +-------------------------------------------------+
 |                                                 |
 |      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 18.1 |          
 | 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,        |
 | J. Wilkins, B-C. Shih, P. J. P. Byrne           |
 |                                                 |
 | Copyright (c) 2000 - 2017                       |
 |                                                 |
 |     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 linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000
 from code version baee3ec33e17+  Mon, 11 Dec 2017 11:05:17 +0000
 Compiler: Intel Fortran 17.0.2.174; Optimisation: fast
 MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0)
 FFT Lib : mkl
 Fundamental constants values: CODATA 2014
 
 Run started: Mon, 06 Sep 2021 11:25:23 +0100
 
 Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2
 
 Converged in 54 iterations to an ae energy of -7886.857 eV
 
   ============================================================                
   | Pseudopotential Report - Date of generation  6-09-2021   |                
   ------------------------------------------------------------                
   | Element: Si Ionic charge:  4.00 Level of theory: PBE     |                
   | Atomic Solver: Koelling-Harmon                           |                
   |                                                          |                
   |               Reference Electronic Structure             |                
   |         Orbital         Occupation         Energy        |                
   |            3s              2.000           -0.397        |                
   |            3p              2.000           -0.150        |                
   |                                                          |                
   |                 Pseudopotential Definition               |                
   |        Beta     l      e      Rc     scheme   norm       |                
   |          1      0   -0.397   1.797     qc      0         |                
   |          2      0    0.250   1.797     qc      0         |                
   |          3      1   -0.150   1.797     qc      0         |                
   |          4      1    0.250   1.797     qc      0         |                
   |          5      2    0.000   1.797     qc      0         |                
   |          6      2    0.250   1.797     qc      0         |                
   |         loc     3    0.000   1.797     pn      0         |                
   |                                                          |                
   | Augmentation charge Rinner = 1.255                       |                
   | Partial core correction Rc = 1.255                       |                
   ------------------------------------------------------------                
   | "3|1.8|5|6|7|30:31:32"                                   |                
   ------------------------------------------------------------                
   |      Author: Chris J. Pickard, Cambridge University      |                
   ============================================================                
 
 Pseudo atomic calculation performed for Si 3s2 3p2
 
 Converged in 23 iterations to a total energy of -165.0674 eV
 
 Calculation not parallelised.

 ************************************ Title ************************************
 

 ***************************** General Parameters ******************************
  
 output verbosity                               : normal  (1)
 write checkpoint data to                       : Si.check
 type of calculation                            : geometry optimization
 stress calculation                             : off
 density difference calculation                 : off
 electron localisation func (ELF) calculation   : off
 Hirshfeld analysis                             : off
 unlimited duration calculation
 timing information                             : on
 memory usage estimate                          : on
 write extra output files                       : on
 write final potential to formatted file        : off
 write final density to formatted file          : on
 write structure in CELL formatted file         : on
 write BibTeX reference list                    : on
 write OTFG pseudopotential files               : on
 write electrostatic potential file             : on
 write bands file                               : 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 (112523545)
 data distribution                              : optimal for this architecture
 optimization strategy                          : maximize speed(+++)

 *********************** Exchange-Correlation Parameters ***********************
  
 using functional                               : Perdew Burke Ernzerhof
 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 *****************************
  
 plane wave basis set cut-off                   :   450.0000   eV
 size of standard grid                          :     1.7500
 size of   fine   gmax                          :    19.0188   1/A
 finite basis set correction                    : automatic
 number of sample energies                      :          3
           sample  spacing                      :     5.0000   eV

 **************************** Electronic Parameters ****************************
  
 number of  electrons                           :  32.00    
 net charge of system                           :  0.000    
 treating system as non-spin-polarized
 number of bands                                :         20

 ********************* Electronic Minimization Parameters **********************
  
 Method: Treating system as metallic with density mixing treatment of electrons,
         and number of  SD  steps               :          1
         and number of  CG  steps               :          4
  
 total energy / atom convergence tol.           : 0.1000E-08   eV
 eigen-energy convergence tolerance             : 0.5000E-09   eV
 max force / atom convergence tol.              : ignored
 convergence tolerance window                   :          3   cycles
 max. number of SCF cycles                      :        100
 number of fixed-spin iterations                :         10
 smearing scheme                                : Gaussian
 smearing width                                 : 0.2000       eV
 Fermi energy convergence tolerance             : 0.2721E-13   eV
 periodic dipole correction                     : NONE

 ************************** Density Mixing Parameters **************************
  
 density-mixing scheme                          : Broyden
 max. length of mixing history                  :         20
 charge density mixing amplitude                : 0.8000    
 cut-off energy for mixing                      :  450.0       eV

 *********************** Population Analysis Parameters ************************
  
 Population analysis with cutoff                :  3.000       A
 Population analysis output                     : summary and pdos components

 ********************** Geometry Optimization Parameters ***********************
  
 optimization method                            : LBFGS
 max. no. of LBFGS updates                      : unbounded
 variable cell method                           : fixed basis quality
 max. number of steps                           :        100
 estimated bulk modulus                         :  500.0       GPa
 estimated <frequency>                          :  1668.       cm-1
 geom line minimiser                            : on
 with line minimiser tolerance                  :     0.4000
 total energy convergence tolerance             : 0.2000E-04   eV/atom
        max ionic |force| tolerance             : 0.5000E-01   eV/A
 max ionic |displacement| tolerance             : 0.1000E-02   A
   max |stress component| tolerance             : 0.1000       GPa
 convergence tolerance window                   :          2   steps
 backup results every                           :       3600   seconds
 write geom trajectory file                     : on

 *******************************************************************************
  
 
                           -------------------------------
                                      Unit Cell
                           -------------------------------
        Real Lattice(A)                      Reciprocal Lattice(1/A)
     5.3810000     0.0000000     0.0000000        1.167661272   0.000000000   0.000000000
     0.0000000     5.3810000     0.0000000        0.000000000   1.167661272   0.000000000
     0.0000000     0.0000000     5.3810000        0.000000000   0.000000000   1.167661272
 
                       Lattice parameters(A)       Cell Angles
                    a =      5.381000          alpha =   90.000000
                    b =      5.381000          beta  =   90.000000
                    c =      5.381000          gamma =   90.000000
 
                       Current cell volume =           155.807721       A**3
                                   density =             1.442059   AMU/A**3
                                           =             2.394596     g/cm^3
 
                           -------------------------------
                                     Cell Contents
                           -------------------------------
                         Total number of ions in cell =    8
                      Total number of species in cell =    1
                        Max number of any one species =    8
 
            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         0.750000   0.750000   0.250000   x 
            x  Si           3         0.500000   0.000000   0.500000   x 
            x  Si           4         0.750000   0.250000   0.750000   x 
            x  Si           5         0.000000   0.500000   0.500000   x 
            x  Si           6         0.250000   0.250000   0.250000   x 
            x  Si           7         0.250000   0.750000   0.750000   x 
            x  Si           8         0.500000   0.500000   0.000000   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 3|1.8|5|6|7|30:31:32
 
                           -------------------------------
                              k-Points For BZ Sampling
                           -------------------------------
                       MP grid size for SCF calculation is  2  2  2
                            with an offset of   0.000  0.000  0.000
                       Number of kpoints used =             1
 
                           -------------------------------
                               Symmetry and Constraints
                           -------------------------------
 
                      Cell is a supercell containing 4 primitive cells
                      Maximum deviation from symmetry =  0.00000         ANG
 
                      Number of symmetry operations   =         192
                      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      147.0 MB         0.0 MB |
| BLAS internal memory storage                          0.0 MB         0.0 MB |
| Model and support data                               96.5 MB         0.0 MB |
| Electronic energy minimisation requirements          18.1 MB         0.0 MB |
| Force calculation requirements                        6.8 MB         0.0 MB |
|                                               ----------------------------- |
| Approx. total storage required per process          261.6 MB         0.0 MB |
|                                                                             |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Calculating finite basis set correction with  3 cut-off energies.
Finite basis spacing too small - increasing from    5.000 eV to    5.500 eV.
Calculating total energy with cut-off of  439.000 eV.
------------------------------------------------------------------------ <-- SCF
SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
                               energy          per atom          (sec)   <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -5.64101230E+001  0.00000000E+000                         4.47  <-- SCF
      1  -1.26087137E+003  7.30782707E+000   1.50557656E+002       4.68  <-- SCF
      2  -1.35938629E+003  4.66581032E+000   1.23143640E+001       4.82  <-- SCF
      3  -1.36377374E+003  4.76579695E+000   5.48431567E-001       4.92  <-- SCF
      4  -1.36313460E+003  4.91722518E+000  -7.98919709E-002       5.16  <-- SCF
      5  -1.36310173E+003  5.01437495E+000  -4.10929548E-003       5.39  <-- SCF
      6  -1.36310836E+003  5.02981306E+000   8.29406823E-004       5.63  <-- SCF
      7  -1.36310970E+003  5.04087673E+000   1.67179288E-004       5.85  <-- SCF
      8  -1.36310971E+003  5.04130088E+000   1.52437545E-006       6.10  <-- SCF
      9  -1.36310971E+003  5.04144672E+000   1.03787821E-007       6.32  <-- SCF
     10  -1.36310971E+003  5.04145497E+000   1.54362213E-009       6.50  <-- SCF
     11  -1.36310971E+003  5.04146302E+000  -1.02958090E-011       6.68  <-- SCF
     12  -1.36310971E+003  5.04145707E+000   1.25894059E-010       6.85  <-- SCF
------------------------------------------------------------------------ <-- SCF
 
Final energy, E             =  -1363.109714972     eV
Final free energy (E-TS)    =  -1363.109714972     eV
(energies not corrected for finite basis set)
 
NB est. 0K energy (E-0.5TS)      =  -1363.109714972     eV
 
Calculating total energy with cut-off of  444.500 eV.
------------------------------------------------------------------------ <-- SCF
SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
                               energy          per atom          (sec)   <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -1.36310971E+003  0.00000000E+000                         7.11  <-- SCF
      1  -1.36310978E+003  5.04145634E+000   7.60888708E-006       7.23  <-- SCF
      2  -1.36310978E+003  5.04145634E+000   2.13360099E-009       7.44  <-- SCF
      3  -1.36310978E+003  5.04145364E+000   1.09765892E-008       7.61  <-- SCF
      4  -1.36310978E+003  5.04145382E+000   4.52193867E-010       7.78  <-- SCF
      5  -1.36310978E+003  5.04145384E+000   1.62412762E-011       7.96  <-- SCF
------------------------------------------------------------------------ <-- SCF
 
Final energy, E             =  -1363.109775952     eV
Final free energy (E-TS)    =  -1363.109775952     eV
(energies not corrected for finite basis set)
 
NB est. 0K energy (E-0.5TS)      =  -1363.109775952     eV
 
Calculating total energy with cut-off of  450.000 eV.
------------------------------------------------------------------------ <-- SCF
SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
                               energy          per atom          (sec)   <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -1.36310978E+003  0.00000000E+000                         8.21  <-- SCF
      1  -1.36310985E+003  5.04145272E+000   9.67300632E-006       8.34  <-- SCF
      2  -1.36310985E+003  5.04145272E+000   2.84176414E-009       8.54  <-- SCF
      3  -1.36310985E+003  5.04144793E+000   1.36981147E-008       8.72  <-- SCF
      4  -1.36310985E+003  5.04144740E+000   5.93072437E-010       8.90  <-- SCF
      5  -1.36310985E+003  5.04144750E+000   1.82472672E-011       9.07  <-- SCF
------------------------------------------------------------------------ <-- SCF
 
Final energy, E             =  -1363.109853474     eV
Final free energy (E-TS)    =  -1363.109853474     eV
(energies not corrected for finite basis set)
 
NB est. 0K energy (E-0.5TS)      =  -1363.109853474     eV
 
 For future reference: finite basis dEtot/dlog(Ecut) =      -0.004949eV
 Total energy corrected for finite basis set =   -1363.109854 eV
 
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
|                                                     Memory          Disk    |
| Model and support data                              107.3 MB         0.0 MB |
| Electronic energy minimisation requirements          18.1 MB         0.0 MB |
| Geometry minimisation requirements                   20.1 MB         0.0 MB |
|                                               ----------------------------- |
| Approx. total storage required per process          145.5 MB         0.0 MB |
|                                                                             |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
 
 
 *********** Symmetrised Stress Tensor ***********
 *                                               *
 *          Cartesian components (GPa)           *
 * --------------------------------------------- *
 *             x             y             z     *
 *                                               *
 *  x     -5.177024      0.000000     -0.000000  *
 *  y      0.000000     -5.177024      0.000000  *
 *  z     -0.000000      0.000000     -5.177024  *
 *                                               *
 *  Pressure:    5.1770                          *
 *                                               *
 *************************************************
 LBFGS: finished iteration     0 with enthalpy= -1.36310985E+003 eV
  
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
 | Parameter |      value      |    tolerance    |    units   | OK? | <-- LBFGS
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
 |  dE/ion   |   0.000000E+000 |   2.000000E-005 |         eV | No  | <-- LBFGS
 |   Smax    |   5.177024E+000 |   1.000000E-001 |        GPa | No  | <-- LBFGS
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
  

================================================================================
 Starting LBFGS iteration          1 ...
================================================================================
  
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |  previous  |    0.000000 |    0.320456 |    -1363.109854 | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
  

--------------------------------------------------------------------------------
 LBFGS: starting iteration         1 with trial guess (lambda=  1.000000)
--------------------------------------------------------------------------------
 
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
|                                                     Memory          Disk    |
| Model and support data                              107.4 MB         0.0 MB |
| Electronic energy minimisation requirements          18.3 MB         0.0 MB |
| Geometry minimisation requirements                   20.2 MB         0.0 MB |
|                                               ----------------------------- |
| Approx. total storage required per process          145.9 MB         0.0 MB |
|                                                                             |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
 
 
                           -------------------------------
                                      Unit Cell
                           -------------------------------
        Real Lattice(A)              Reciprocal Lattice(1/A)
     5.3995717     0.0000000     0.0000000        1.163645127  -0.000000000  -0.000000000
     0.0000000     5.3995717    -0.0000000       -0.000000000   1.163645127   0.000000000
     0.0000000    -0.0000000     5.3995717       -0.000000000   0.000000000   1.163645127
 
                       Lattice parameters(A)       Cell Angles
                    a =      5.399572          alpha =   90.000000
                    b =      5.399572          beta  =   90.000000
                    c =      5.399572          gamma =   90.000000
 
                Current cell volume =           157.426536 A**3
 
------------------------------------------------------------------------ <-- SCF
SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
                               energy          per atom          (sec)   <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -1.36314744E+003  0.00000000E+000                        12.34  <-- SCF
      1  -1.36315844E+003  4.95156616E+000   1.37486053E-003      12.47  <-- SCF
      2  -1.36315851E+003  4.95155282E+000   9.35306807E-006      12.73  <-- SCF
      3  -1.36315662E+003  4.95776926E+000  -2.35941488E-004      12.95  <-- SCF
      4  -1.36315648E+003  4.96110080E+000  -1.85388820E-005      13.16  <-- SCF
      5  -1.36315648E+003  4.96155240E+000   8.59711342E-007      13.41  <-- SCF
      6  -1.36315648E+003  4.96186437E+000   1.60128011E-007      13.62  <-- SCF
      7  -1.36315648E+003  4.96188331E+000   2.46968907E-009      13.81  <-- SCF
      8  -1.36315648E+003  4.96190061E+000   5.22137696E-010      13.99  <-- SCF
      9  -1.36315648E+003  4.96190086E+000   3.14916413E-011      14.16  <-- SCF
------------------------------------------------------------------------ <-- SCF
 
Final energy, E             =  -1363.156484284     eV
Final free energy (E-TS)    =  -1363.156484284     eV
(energies not corrected for finite basis set)
 
NB est. 0K energy (E-0.5TS)      =  -1363.156484284     eV
 
 
 *********** Symmetrised Stress Tensor ***********
 *                                               *
 *          Cartesian components (GPa)           *
 * --------------------------------------------- *
 *             x             y             z     *
 *                                               *
 *  x     -4.061235      0.000000      0.000000  *
 *  y      0.000000     -4.061235      0.000000  *
 *  z      0.000000      0.000000     -4.061235  *
 *                                               *
 *  Pressure:    4.0612                          *
 *                                               *
 *************************************************
  
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |  previous  |    0.000000 |    0.320456 |    -1363.109854 | <-- min LBFGS
 | trial step |    1.000000 |    0.253127 |    -1363.156472 | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
  

--------------------------------------------------------------------------------
 LBFGS: improving iteration         1 with line minimization (lambda=  4.759574)
--------------------------------------------------------------------------------
 
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
|                                                     Memory          Disk    |
| Model and support data                              107.8 MB         0.0 MB |
| Electronic energy minimisation requirements          18.8 MB         0.0 MB |
| Geometry minimisation requirements                   20.9 MB         0.0 MB |
|                                               ----------------------------- |
| Approx. total storage required per process          147.5 MB         0.0 MB |
|                                                                             |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
 
 
                           -------------------------------
                                      Unit Cell
                           -------------------------------
        Real Lattice(A)              Reciprocal Lattice(1/A)
     5.4693934     0.0000000     0.0000000        1.148790150  -0.000000000  -0.000000000
     0.0000000     5.4693934    -0.0000000       -0.000000000   1.148790150   0.000000000
     0.0000000    -0.0000000     5.4693934       -0.000000000   0.000000000   1.148790150
 
                       Lattice parameters(A)       Cell Angles
                    a =      5.469393          alpha =   90.000000
                    b =      5.469393          beta  =   90.000000
                    c =      5.469393          gamma =   90.000000
 
                Current cell volume =           163.612882 A**3
 
------------------------------------------------------------------------ <-- SCF
SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
                               energy          per atom          (sec)   <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -1.36311283E+003  0.00000000E+000                        17.37  <-- SCF
      1  -1.36326554E+003  4.62795268E+000   1.90884917E-002      17.50  <-- SCF
      2  -1.36326661E+003  4.62774625E+000   1.34437820E-004      17.77  <-- SCF
      3  -1.36324018E+003  4.65185039E+000  -3.30422824E-003      17.99  <-- SCF
      4  -1.36323803E+003  4.66500872E+000  -2.69161578E-004      18.22  <-- SCF
      5  -1.36323813E+003  4.66680663E+000   1.33542573E-005      18.47  <-- SCF
      6  -1.36323815E+003  4.66809170E+000   2.60192786E-006      18.69  <-- SCF
      7  -1.36323815E+003  4.66816703E+000   4.10755652E-008      18.92  <-- SCF
      8  -1.36323815E+003  4.66823094E+000   7.59506849E-009      19.12  <-- SCF
      9  -1.36323815E+003  4.66823522E+000   9.19855616E-011      19.30  <-- SCF
     10  -1.36323815E+003  4.66823439E+000   2.25492719E-011      19.47  <-- SCF
     11  -1.36323815E+003  4.66823444E+000   5.36542162E-012      19.65  <-- SCF
------------------------------------------------------------------------ <-- SCF
 
Final energy, E             =  -1363.238153587     eV
Final free energy (E-TS)    =  -1363.238153587     eV
(energies not corrected for finite basis set)
 
NB est. 0K energy (E-0.5TS)      =  -1363.238153587     eV
 
 
 *********** Symmetrised Stress Tensor ***********
 *                                               *
 *          Cartesian components (GPa)           *
 * --------------------------------------------- *
 *             x             y             z     *
 *                                               *
 *  x     -0.296550      0.000000      0.000000  *
 *  y      0.000000     -0.296550      0.000000  *
 *  z      0.000000      0.000000     -0.296550  *
 *                                               *
 *  Pressure:    0.2966                          *
 *                                               *
 *************************************************
  
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |  previous  |    0.000000 |    0.320456 |    -1363.109854 | <-- min LBFGS
 | trial step |    1.000000 |    0.253127 |    -1363.156472 | <-- min LBFGS
 |  line step |    4.759574 |    0.018964 |    -1363.238141 | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
  
 LBFGS: finished iteration     1 with enthalpy= -1.36323814E+003 eV
  
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
 | Parameter |      value      |    tolerance    |    units   | OK? | <-- LBFGS
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
 |  dE/ion   |   1.603591E-002 |   2.000000E-005 |         eV | No  | <-- LBFGS
 |   Smax    |   2.965505E-001 |   1.000000E-001 |        GPa | No  | <-- LBFGS
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
  

================================================================================
 Starting LBFGS iteration          2 ...
================================================================================
  
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |  previous  |    0.000000 |    0.018964 |    -1363.238141 | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
  

--------------------------------------------------------------------------------
 LBFGS: starting iteration         2 with trial guess (lambda=  1.000000)
--------------------------------------------------------------------------------
 
                           -------------------------------
                                      Unit Cell
                           -------------------------------
        Real Lattice(A)              Reciprocal Lattice(1/A)
     5.4749536     0.0000000     0.0000000        1.147623490  -0.000000000  -0.000000000
     0.0000000     5.4749536    -0.0000000       -0.000000000   1.147623490   0.000000000
     0.0000000    -0.0000000     5.4749536       -0.000000000   0.000000000   1.147623490
 
                       Lattice parameters(A)       Cell Angles
                    a =      5.474954          alpha =   90.000000
                    b =      5.474954          beta  =   90.000000
                    c =      5.474954          gamma =   90.000000
 
                Current cell volume =           164.112370 A**3
 
------------------------------------------------------------------------ <-- SCF
SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
                               energy          per atom          (sec)   <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -1.36323784E+003  0.00000000E+000                        22.87  <-- SCF
      1  -1.36323882E+003  4.64196095E+000   1.21622452E-004      23.00  <-- SCF
      2  -1.36323882E+003  4.64195965E+000   8.22711951E-007      23.26  <-- SCF
      3  -1.36323866E+003  4.64389061E+000  -2.08140999E-005      23.47  <-- SCF
      4  -1.36323864E+003  4.64494525E+000  -1.70615912E-006      23.70  <-- SCF
      5  -1.36323864E+003  4.64508950E+000   8.51569025E-008      23.94  <-- SCF
      6  -1.36323864E+003  4.64519280E+000   1.66869446E-008      24.16  <-- SCF
      7  -1.36323864E+003  4.64519906E+000   2.66893473E-010      24.34  <-- SCF
      8  -1.36323864E+003  4.64520368E+000   6.32249682E-011      24.52  <-- SCF
------------------------------------------------------------------------ <-- SCF
 
Final energy, E             =  -1363.238642637     eV
Final free energy (E-TS)    =  -1363.238642637     eV
(energies not corrected for finite basis set)
 
NB est. 0K energy (E-0.5TS)      =  -1363.238642637     eV
 
 
 *********** Symmetrised Stress Tensor ***********
 *                                               *
 *          Cartesian components (GPa)           *
 * --------------------------------------------- *
 *             x             y             z     *
 *                                               *
 *  x     -0.024309     -0.000000     -0.000000  *
 *  y     -0.000000     -0.024309     -0.000000  *
 *  z     -0.000000     -0.000000     -0.024309  *
 *                                               *
 *  Pressure:    0.0243                          *
 *                                               *
 *************************************************
  
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |  previous  |    0.000000 |    0.018964 |    -1363.238141 | <-- min LBFGS
 | trial step |    1.000000 |    0.001558 |    -1363.238640 | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
  
 LBFGS: finished iteration     2 with enthalpy= -1.36323864E+003 eV
  
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
 | Parameter |      value      |    tolerance    |    units   | OK? | <-- LBFGS
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
 |  dE/ion   |   6.238857E-005 |   2.000000E-005 |         eV | No  | <-- LBFGS
 |   Smax    |   2.430886E-002 |   1.000000E-001 |        GPa | Yes | <-- LBFGS
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
  

================================================================================
 Starting LBFGS iteration          3 ...
================================================================================
  
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |  previous  |    0.000000 |    0.001558 |    -1363.238640 | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
  

--------------------------------------------------------------------------------
 LBFGS: starting iteration         3 with trial guess (lambda=  1.000000)
--------------------------------------------------------------------------------
 
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
|                                                     Memory          Disk    |
| Model and support data                              107.8 MB         0.0 MB |
| Electronic energy minimisation requirements          18.9 MB         0.0 MB |
| Geometry minimisation requirements                   20.9 MB         0.0 MB |
|                                               ----------------------------- |
| Approx. total storage required per process          147.6 MB         0.0 MB |
|                                                                             |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
 
 
                           -------------------------------
                                      Unit Cell
                           -------------------------------
        Real Lattice(A)              Reciprocal Lattice(1/A)
     5.4754511     0.0000000     0.0000000        1.147519202  -0.000000000  -0.000000000
     0.0000000     5.4754511    -0.0000000       -0.000000000   1.147519202   0.000000000
     0.0000000    -0.0000000     5.4754511       -0.000000000   0.000000000   1.147519202
 
                       Lattice parameters(A)       Cell Angles
                    a =      5.475451          alpha =   90.000000
                    b =      5.475451          beta  =   90.000000
                    c =      5.475451          gamma =   90.000000
 
                Current cell volume =           164.157119 A**3
 
------------------------------------------------------------------------ <-- SCF
SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
                               energy          per atom          (sec)   <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -1.36323864E+003  0.00000000E+000                        27.72  <-- SCF
      1  -1.36323865E+003  4.64285521E+000   1.46970545E-006      27.86  <-- SCF
      2  -1.36323865E+003  4.64285520E+000   7.45718682E-009      28.12  <-- SCF
      3  -1.36323865E+003  4.64302739E+000  -1.65330754E-007      28.34  <-- SCF
      4  -1.36323865E+003  4.64312213E+000  -1.37143802E-008      28.56  <-- SCF
      5  -1.36323865E+003  4.64313484E+000   6.68260845E-010      28.73  <-- SCF
      6  -1.36323865E+003  4.64314455E+000   1.38969254E-010      28.91  <-- SCF
------------------------------------------------------------------------ <-- SCF
 
Final energy, E             =  -1363.238649135     eV
Final free energy (E-TS)    =  -1363.238649135     eV
(energies not corrected for finite basis set)
 
NB est. 0K energy (E-0.5TS)      =  -1363.238649135     eV
 
 
 *********** Symmetrised Stress Tensor ***********
 *                                               *
 *          Cartesian components (GPa)           *
 * --------------------------------------------- *
 *             x             y             z     *
 *                                               *
 *  x     -0.000125      0.000000      0.000000  *
 *  y      0.000000     -0.000125      0.000000  *
 *  z      0.000000      0.000000     -0.000125  *
 *                                               *
 *  Pressure:    0.0001                          *
 *                                               *
 *************************************************
  
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
 |  previous  |    0.000000 |    0.001558 |    -1363.238640 | <-- min LBFGS
 | trial step |    1.000000 |  8.002E-006 |    -1363.238636 | <-- min LBFGS
 +------------+-------------+-------------+-----------------+ <-- min LBFGS
  
 LBFGS: finished iteration     3 with enthalpy= -1.36323864E+003 eV
  
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
 | Parameter |      value      |    tolerance    |    units   | OK? | <-- LBFGS
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
 |  dE/ion   |   4.633441E-007 |   2.000000E-005 |         eV | Yes | <-- LBFGS
 |   Smax    |   1.248549E-004 |   1.000000E-001 |        GPa | Yes | <-- LBFGS
 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
  
 LBFGS: Geometry optimization completed successfully.

================================================================================
 LBFGS: Final Configuration:
================================================================================
 
                           -------------------------------
                                      Unit Cell
                           -------------------------------
        Real Lattice(A)              Reciprocal Lattice(1/A)
     5.4754511     0.0000000     0.0000000        1.147519202  -0.000000000  -0.000000000
     0.0000000     5.4754511    -0.0000000       -0.000000000   1.147519202   0.000000000
     0.0000000    -0.0000000     5.4754511       -0.000000000   0.000000000   1.147519202
 
                       Lattice parameters(A)       Cell Angles
                    a =      5.475451          alpha =   90.000000
                    b =      5.475451          beta  =   90.000000
                    c =      5.475451          gamma =   90.000000
 
                Current cell volume =           164.157119 A**3
 
 LBFGS: Final Enthalpy     = -1.36323864E+003 eV
 LBFGS: Final bulk modulus =      89.15153 GPa
 
 ******************************** 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         *
 * Si              3      0.00000              0.00000              0.00000         *
 * Si              4      0.00000              0.00000              0.00000         *
 * Si              5      0.00000              0.00000              0.00000         *
 * Si              6      0.00000              0.00000              0.00000         *
 * Si              7      0.00000              0.00000              0.00000         *
 * Si              8      0.00000              0.00000              0.00000         *
 *                                                                                  *
 ************************************************************************************
 
 *********** Symmetrised Stress Tensor ***********
 *                                               *
 *          Cartesian components (GPa)           *
 * --------------------------------------------- *
 *             x             y             z     *
 *                                               *
 *  x     -0.000125      0.000000      0.000000  *
 *  y      0.000000     -0.000125      0.000000  *
 *  z      0.000000      0.000000     -0.000125  *
 *                                               *
 *  Pressure:    0.0001                          *
 *                                               *
 *************************************************
 
 Pseudo atomic calculation performed for Si 3s2 3p2
 
 Converged in 23 iterations to a total energy of -165.0674 eV
 
Charge spilling parameter for spin component 1 = 0.85%
 
            Orbital Populations       
     Ion    Atom   Orbital             Charge
  -------------------------------------------
     Si     1      S                    1.363
     Si     1      Px                   0.879
     Si     1      Py                   0.879
     Si     1      Pz                   0.879
     Si     2      S                    1.363
     Si     2      Px                   0.879
     Si     2      Py                   0.879
     Si     2      Pz                   0.879
     Si     3      S                    1.363
     Si     3      Px                   0.879
     Si     3      Py                   0.879
     Si     3      Pz                   0.879
     Si     4      S                    1.363
     Si     4      Px                   0.879
     Si     4      Py                   0.879
     Si     4      Pz                   0.879
     Si     5      S                    1.362
     Si     5      Px                   0.879
     Si     5      Py                   0.879
     Si     5      Pz                   0.879
     Si     6      S                    1.363
     Si     6      Px                   0.879
     Si     6      Py                   0.879
     Si     6      Pz                   0.879
     Si     7      S                    1.363
     Si     7      Px                   0.879
     Si     7      Py                   0.879
     Si     7      Pz                   0.879
     Si     8      S                    1.362
     Si     8      Px                   0.879
     Si     8      Py                   0.879
     Si     8      Pz                   0.879
  -------------------------------------------
                           Total:      32.000
  -------------------------------------------
 
     Atomic Populations (Mulliken)
     -----------------------------
Species          Ion     s      p      d      f     Total  Charge (e)
=====================================================================
  Si              1     1.36   2.64   0.00   0.00   4.00     0.00
  Si              2     1.36   2.64   0.00   0.00   4.00     0.00
  Si              3     1.36   2.64   0.00   0.00   4.00     0.00
  Si              4     1.36   2.64   0.00   0.00   4.00     0.00
  Si              5     1.36   2.64   0.00   0.00   4.00     0.00
  Si              6     1.36   2.64   0.00   0.00   4.00     0.00
  Si              7     1.36   2.64   0.00   0.00   4.00     0.00
  Si              8     1.36   2.64   0.00   0.00   4.00     0.00
=====================================================================
 
                 Bond                   Population      Length (A)
======================================================================
              Si 7 -- Si 8                   0.74        2.37094
              Si 6 -- Si 8                   0.74        2.37094
              Si 5 -- Si 7                   0.74        2.37094
              Si 5 -- Si 6                   0.74        2.37094
              Si 4 -- Si 8                   0.74        2.37094
              Si 4 -- Si 5                   0.74        2.37094
              Si 3 -- Si 7                   0.74        2.37094
              Si 3 -- Si 6                   0.74        2.37094
              Si 3 -- Si 4                   0.74        2.37094
              Si 2 -- Si 8                   0.74        2.37094
              Si 2 -- Si 5                   0.74        2.37094
              Si 2 -- Si 3                   0.74        2.37094
              Si 1 -- Si 7                   0.74        2.37094
              Si 1 -- Si 6                   0.74        2.37094
              Si 1 -- Si 4                   0.74        2.37094
              Si 1 -- Si 2                   0.74        2.37094
======================================================================
 

Writing analysis data to Si.castep_bin

Writing model to Si.check
 
 A BibTeX formatted list of references used in this run has been written to 
 Si.bib
 
Initialisation time =      3.71 s
Calculation time    =     28.61 s
Finalisation time   =      0.61 s
Total time          =     32.92 s
Peak Memory Use     = 416432 kB