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cauc_yx

铜虫 (小有名气)

应助: 1 (幼儿园)
金币: 677.1
散金: 50
帖子: 174
在线: 150.1小时
虫号: 1197881
注册: 2011-01-30
专业: 凝聚态物性 II ：电子结构

[求助] Ni的磁矩的计算结果为什么不对？已有1人参与

红色是我的计算结果，和参考材料的准确值0.6，相去甚远啊。

+-------------------------------------------------+
|                                              |
|    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 Materials Studio CASTEP version 4.4  |
| Ab Initio Total Energy Program                |
|                                              |
| Authors:                                     |
| M. Segall, M. Probert, C. Pickard, P. Hasnip, |
| S. Clark, K. Refson, 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          |
|                                              |
| Copyright (c) 2000 - 2008                      |
|                                              |
| 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                |
|                                              |
+-------------------------------------------------+

This version was compiled for win32 on Nov 14 2008

License checkout of MS_castep successful

Pseudo atomic calculation performed for Ni 3d8 4s2

Converged in 37 iterations to a total energy of -1347.0378 eV

Calculation parallelised over 1 nodes.
K-points are distributed over 1 groups, each containing 1 nodes.

************************************ Title ************************************
CASTEP calculation from Materials Studio

***************************** General Parameters ******************************

output verbosity                            : normal  (1)
write checkpoint data to                      : Ni.check
type of calculation                         : single point energy
stress calculation                            : off
density difference calculation                : off
electron localisation func (ELF) calculation : off
unlimited duration calculation
timing information                            : on
memory usage estimate                         : on
write final potential to formatted file       : off
write final density to formatted file       : off

output       length unit                   : A
output          mass unit                   : amu
output          time unit                   : ps
output       charge unit                   : e
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

wavefunctions paging                         : none
random number generator seed                : randomised (194854109)
data distribution                            : optimal for this architecture
optimization strategy                         : balance speed and memory

*********************** Exchange-Correlation Parameters ***********************

using functional                            : Perdew Burke Ernzerhof
Divergence correction                         : off

************************* Pseudopotential Parameters **************************

pseudopotential representation                : reciprocal space
<beta|phi> representation                   : reciprocal space

**************************** Basis Set Parameters *****************************

basis set accuracy                            : FINE
plane wave basis set cut-off                : 300.0000 eV
size of standard grid                         :    2.0000
largest prime factor in FFT                   :       5
finite basis set correction                   : none

**************************** Electronic Parameters ****************************

number of  electrons                         :  10.00
net charge of system                         :  0.000
net spin of system                         :  2.000
number of  up  spins                         :  6.000
number of down spins                         :  4.000
treating system as spin-polarized
number of bands                               :       6

********************* 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-05 eV
max force / atom convergence tol.             : ignored
convergence tolerance window                :       3 cycles
max. number of SCF cycles                   :       200

*******************************************************************************


                        -------------------------------
                                    Unit Cell
                        -------------------------------
      Real Lattice(A)                   Reciprocal Lattice(1/A)
0.0000000 1.7620000 1.7620000    -1.7829697 1.7829697 1.7829697
1.7620000 0.0000000 1.7620000       1.7829697  -1.7829697 1.7829697
1.7620000 1.7620000 0.0000000       1.7829697 1.7829697  -1.7829697

                     Lattice parameters(A)    Cell Angles
                  a = 2.491844       alpha = 60.000000
                  b = 2.491844       beta  = 60.000000
                  c = 2.491844       gamma = 60.000000

                     Current cell volume = 10.940765    A**3

                        -------------------------------
                                 Cell Contents
                        -------------------------------
                     Total number of ions in cell = 1
                  Total number of species in cell = 1
                     Max number of any one species = 1

         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
         x  Element Atom       Fractional coordinates of atoms  x
         x          Number          u       v       w    x
         x----------------------------------------------------------x
         x  Ni          1       0.000000 0.000000 0.000000 x
         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx

                     No user defined ionic velocities

                        -------------------------------
                                 Details of Species
                        -------------------------------

                           Mass of species in AMU
                                 Ni 58.7099991

                        Electric Quadrupole Moment (Barn)
                                 Ni 0.1620000 Isotope 61

                        Files used for pseudopotentials:
                                 Ni Ni_00PBE.uspcc

                        -------------------------------
                           k-Points For BZ Sampling
                        -------------------------------
                     MP grid size for SCF calculation is 12 12 12
                     Number of kpoints used =       182

         +++++++++++++++++++++++++++++++++++++++++++++++++++++++
         +  Number    Fractional coordinates       Weight  +
         +-----------------------------------------------------+
         +    1 0.458333 0.458333 0.458333 0.0011574  +
         +    2 0.458333 0.458333 0.375000 0.0034722  +
         +    3 0.458333 0.458333 0.291667 0.0034722  +
         +    4 0.458333 0.458333 0.208333 0.0034722  +
         +    5 0.458333 0.458333 0.125000 0.0034722  +
         +    6 0.458333 0.458333 0.041667 0.0034722  +
         +    7 0.458333 0.458333  -0.041667 0.0034722  +
         +    8 0.458333 0.458333  -0.125000 0.0034722  +
         +    9 0.458333 0.458333  -0.208333 0.0034722  +
         + 10 0.458333 0.458333  -0.291667 0.0034722  +
         + 11 0.458333 0.458333  -0.375000 0.0034722  +
         + 12 0.458333 0.458333  -0.458333 0.0034722  +
         + 13 0.458333 0.375000 0.375000 0.0034722  +
         + 14 0.458333 0.375000 0.291667 0.0069444  +
         + 15 0.458333 0.375000 0.208333 0.0069444  +
         + 16 0.458333 0.375000 0.125000 0.0069444  +
         + 17 0.458333 0.375000 0.041667 0.0069444  +
         + 18 0.458333 0.375000  -0.041667 0.0069444  +
         + 19 0.458333 0.375000  -0.125000 0.0069444  +
         + 20 0.458333 0.375000  -0.208333 0.0069444  +
         + 21 0.458333 0.375000  -0.291667 0.0069444  +
         + 22 0.458333 0.375000  -0.375000 0.0069444  +
         + 23 0.458333 0.375000  -0.458333 0.0069444  +
         + 24 0.458333 0.291667 0.291667 0.0034722  +
         + 25 0.458333 0.291667 0.208333 0.0069444  +
         + 26 0.458333 0.291667 0.125000 0.0069444  +
         + 27 0.458333 0.291667 0.041667 0.0069444  +
         + 28 0.458333 0.291667  -0.041667 0.0069444  +
         + 29 0.458333 0.291667  -0.125000 0.0069444  +
         + 30 0.458333 0.291667  -0.208333 0.0069444  +
         + 31 0.458333 0.291667  -0.291667 0.0069444  +
         + 32 0.458333 0.291667  -0.375000 0.0069444  +
         + 33 0.458333 0.291667  -0.458333 0.0069444  +
         + 34 0.458333 0.208333 0.208333 0.0034722  +
         + 35 0.458333 0.208333 0.125000 0.0069444  +
         + 36 0.458333 0.208333 0.041667 0.0069444  +
         + 37 0.458333 0.208333  -0.041667 0.0069444  +
         + 38 0.458333 0.208333  -0.125000 0.0069444  +
         + 39 0.458333 0.208333  -0.208333 0.0069444  +
         + 40 0.458333 0.208333  -0.291667 0.0069444  +
         + 41 0.458333 0.208333  -0.375000 0.0069444  +
         + 42 0.458333 0.208333  -0.458333 0.0069444  +
         + 43 0.458333 0.125000 0.125000 0.0034722  +
         + 44 0.458333 0.125000 0.041667 0.0069444  +
         + 45 0.458333 0.125000  -0.041667 0.0069444  +
         + 46 0.458333 0.125000  -0.125000 0.0069444  +
         + 47 0.458333 0.125000  -0.208333 0.0069444  +
         + 48 0.458333 0.125000  -0.291667 0.0069444  +
         + 49 0.458333 0.125000  -0.375000 0.0069444  +
         + 50 0.458333 0.125000  -0.458333 0.0069444  +
         + 51 0.458333 0.041667 0.041667 0.0034722  +
         + 52 0.458333 0.041667  -0.041667 0.0069444  +
         + 53 0.458333 0.041667  -0.125000 0.0069444  +
         + 54 0.458333 0.041667  -0.208333 0.0069444  +
         + 55 0.458333 0.041667  -0.291667 0.0069444  +
         + 56 0.458333 0.041667  -0.375000 0.0069444  +
         + 57 0.458333 0.041667  -0.458333 0.0069444  +
         + 58 0.458333  -0.041667  -0.041667 0.0034722  +
         + 59 0.458333  -0.041667  -0.125000 0.0069444  +
         + 60 0.458333  -0.041667  -0.208333 0.0069444  +
         + 61 0.458333  -0.041667  -0.291667 0.0069444  +
         + 62 0.458333  -0.041667  -0.375000 0.0069444  +
         + 63 0.458333  -0.125000  -0.125000 0.0034722  +
         + 64 0.458333  -0.125000  -0.208333 0.0069444  +
         + 65 0.458333  -0.125000  -0.291667 0.0069444  +
         + 66 0.458333  -0.125000  -0.375000 0.0069444  +
         + 67 0.458333  -0.208333  -0.208333 0.0034722  +
         + 68 0.458333  -0.208333  -0.291667 0.0069444  +
         + 69 0.458333  -0.208333  -0.375000 0.0069444  +
         + 70 0.458333  -0.291667  -0.291667 0.0034722  +
         + 71 0.458333  -0.291667  -0.375000 0.0069444  +
         + 72 0.458333  -0.375000  -0.375000 0.0034722  +
         + 73 0.375000 0.375000 0.375000 0.0011574  +
         + 74 0.375000 0.375000 0.291667 0.0034722  +
         + 75 0.375000 0.375000 0.208333 0.0034722  +
         + 76 0.375000 0.375000 0.125000 0.0034722  +
         + 77 0.375000 0.375000 0.041667 0.0034722  +
         + 78 0.375000 0.375000  -0.041667 0.0034722  +
         + 79 0.375000 0.375000  -0.125000 0.0034722  +
         + 80 0.375000 0.375000  -0.208333 0.0034722  +
         + 81 0.375000 0.375000  -0.291667 0.0034722  +
         + 82 0.375000 0.375000  -0.375000 0.0034722  +
         + 83 0.375000 0.291667 0.291667 0.0034722  +
         + 84 0.375000 0.291667 0.208333 0.0069444  +
         + 85 0.375000 0.291667 0.125000 0.0069444  +
         + 86 0.375000 0.291667 0.041667 0.0069444  +
         + 87 0.375000 0.291667  -0.041667 0.0069444  +
         + 88 0.375000 0.291667  -0.125000 0.0069444  +
         + 89 0.375000 0.291667  -0.208333 0.0069444  +
         + 90 0.375000 0.291667  -0.291667 0.0069444  +
         + 91 0.375000 0.291667  -0.375000 0.0069444  +
         + 92 0.375000 0.208333 0.208333 0.0034722  +
         + 93 0.375000 0.208333 0.125000 0.0069444  +
         + 94 0.375000 0.208333 0.041667 0.0069444  +
         + 95 0.375000 0.208333  -0.041667 0.0069444  +
         + 96 0.375000 0.208333  -0.125000 0.0069444  +
         + 97 0.375000 0.208333  -0.208333 0.0069444  +
         + 98 0.375000 0.208333  -0.291667 0.0069444  +
         + 99 0.375000 0.208333  -0.375000 0.0069444  +
         + 100 0.375000 0.125000 0.125000 0.0034722  +
         + 101 0.375000 0.125000 0.041667 0.0069444  +
         + 102 0.375000 0.125000  -0.041667 0.0069444  +
         + 103 0.375000 0.125000  -0.125000 0.0069444  +
         + 104 0.375000 0.125000  -0.208333 0.0069444  +
         + 105 0.375000 0.125000  -0.291667 0.0069444  +
         + 106 0.375000 0.125000  -0.375000 0.0069444  +
         + 107 0.375000 0.041667 0.041667 0.0034722  +
         + 108 0.375000 0.041667  -0.041667 0.0069444  +
         + 109 0.375000 0.041667  -0.125000 0.0069444  +
         + 110 0.375000 0.041667  -0.208333 0.0069444  +
         + 111 0.375000 0.041667  -0.291667 0.0069444  +
         + 112 0.375000 0.041667  -0.375000 0.0069444  +
         + 113 0.375000  -0.041667  -0.041667 0.0034722  +
         + 114 0.375000  -0.041667  -0.125000 0.0069444  +
         + 115 0.375000  -0.041667  -0.208333 0.0069444  +
         + 116 0.375000  -0.041667  -0.291667 0.0069444  +
         + 117 0.375000  -0.125000  -0.125000 0.0034722  +
         + 118 0.375000  -0.125000  -0.208333 0.0069444  +
         + 119 0.375000  -0.125000  -0.291667 0.0069444  +
         + 120 0.375000  -0.208333  -0.208333 0.0034722  +
         + 121 0.375000  -0.208333  -0.291667 0.0069444  +
         + 122 0.375000  -0.291667  -0.291667 0.0034722  +
         + 123 0.291667 0.291667 0.291667 0.0011574  +
         + 124 0.291667 0.291667 0.208333 0.0034722  +
         + 125 0.291667 0.291667 0.125000 0.0034722  +
         + 126 0.291667 0.291667 0.041667 0.0034722  +
         + 127 0.291667 0.291667  -0.041667 0.0034722  +
         + 128 0.291667 0.291667  -0.125000 0.0034722  +
         + 129 0.291667 0.291667  -0.208333 0.0034722  +
         + 130 0.291667 0.291667  -0.291667 0.0034722  +
         + 131 0.291667 0.208333 0.208333 0.0034722  +
         + 132 0.291667 0.208333 0.125000 0.0069444  +
         + 133 0.291667 0.208333 0.041667 0.0069444  +
         + 134 0.291667 0.208333  -0.041667 0.0069444  +
         + 135 0.291667 0.208333  -0.125000 0.0069444  +
         + 136 0.291667 0.208333  -0.208333 0.0069444  +
         + 137 0.291667 0.208333  -0.291667 0.0069444  +
         + 138 0.291667 0.125000 0.125000 0.0034722  +
         + 139 0.291667 0.125000 0.041667 0.0069444  +
         + 140 0.291667 0.125000  -0.041667 0.0069444  +
         + 141 0.291667 0.125000  -0.125000 0.0069444  +
         + 142 0.291667 0.125000  -0.208333 0.0069444  +
         + 143 0.291667 0.125000  -0.291667 0.0069444  +
         + 144 0.291667 0.041667 0.041667 0.0034722  +
         + 145 0.291667 0.041667  -0.041667 0.0069444  +
         + 146 0.291667 0.041667  -0.125000 0.0069444  +
         + 147 0.291667 0.041667  -0.208333 0.0069444  +
         + 148 0.291667 0.041667  -0.291667 0.0069444  +
         + 149 0.291667  -0.041667  -0.041667 0.0034722  +
         + 150 0.291667  -0.041667  -0.125000 0.0069444  +
         + 151 0.291667  -0.041667  -0.208333 0.0069444  +
         + 152 0.291667  -0.125000  -0.125000 0.0034722  +
         + 153 0.291667  -0.125000  -0.208333 0.0069444  +
         + 154 0.291667  -0.208333  -0.208333 0.0034722  +
         + 155 0.208333 0.208333 0.208333 0.0011574  +
         + 156 0.208333 0.208333 0.125000 0.0034722  +
         + 157 0.208333 0.208333 0.041667 0.0034722  +
         + 158 0.208333 0.208333  -0.041667 0.0034722  +
         + 159 0.208333 0.208333  -0.125000 0.0034722  +
         + 160 0.208333 0.208333  -0.208333 0.0034722  +
         + 161 0.208333 0.125000 0.125000 0.0034722  +
         + 162 0.208333 0.125000 0.041667 0.0069444  +
         + 163 0.208333 0.125000  -0.041667 0.0069444  +
         + 164 0.208333 0.125000  -0.125000 0.0069444  +
         + 165 0.208333 0.125000  -0.208333 0.0069444  +
         + 166 0.208333 0.041667 0.041667 0.0034722  +
         + 167 0.208333 0.041667  -0.041667 0.0069444  +
         + 168 0.208333 0.041667  -0.125000 0.0069444  +
         + 169 0.208333 0.041667  -0.208333 0.0069444  +
         + 170 0.208333  -0.041667  -0.041667 0.0034722  +
         + 171 0.208333  -0.041667  -0.125000 0.0069444  +
         + 172 0.208333  -0.125000  -0.125000 0.0034722  +
         + 173 0.125000 0.125000 0.125000 0.0011574  +
         + 174 0.125000 0.125000 0.041667 0.0034722  +
         + 175 0.125000 0.125000  -0.041667 0.0034722  +
         + 176 0.125000 0.125000  -0.125000 0.0034722  +
         + 177 0.125000 0.041667 0.041667 0.0034722  +
         + 178 0.125000 0.041667  -0.041667 0.0069444  +
         + 179 0.125000 0.041667  -0.125000 0.0069444  +
         + 180 0.125000  -0.041667  -0.041667 0.0034722  +
         + 181 0.041667 0.041667 0.041667 0.0011574  +
         + 182 0.041667 0.041667  -0.041667 0.0034722  +
         +++++++++++++++++++++++++++++++++++++++++++++++++++++++

                        -------------------------------
                           Symmetry and Constraints
                        -------------------------------

                  Number of symmetry operations =       48
      There are no ionic constraints specified or generated for this cell
         Set iprint > 1 for details on symmetry rotations/translations

                     Centre of mass is NOT constrained

                     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 NODE -----------------+
|                                                    Memory       Disk |
| Model and support data                            27.3 MB       4.4 MB |
| Electronic energy minimisation requirements       13.3 MB       13.8 MB |
|                                              ----------------------------- |
| Approx. total storage required per node             40.6 MB       18.2 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  -7.87857485E+002                                        3.74  <-- SCF
   1  -1.34659685E+003                   5.58739367E+002    16.10  <-- SCF
   2  -1.35148362E+003                   4.88676433E+000    28.44  <-- SCF
   3  -1.35217162E+003                   6.88002549E-001    40.75  <-- SCF
   4  -1.35239175E+003                   2.20129659E-001    52.96  <-- SCF
   5  -1.35247788E+003                   8.61291228E-002    65.18  <-- SCF
   6  -1.35251505E+003                   3.71681185E-002    77.38  <-- SCF
   7  -1.35253889E+003                   2.38443920E-002    89.58  <-- SCF
   8  -1.35255300E+003                   1.41145620E-002    101.78  <-- SCF
   9  -1.35256279E+003                   9.78524128E-003    113.97  <-- SCF
   10  -1.35256913E+003                   6.33974261E-003    126.19  <-- SCF
   11  -1.35257485E+003                   5.71970404E-003    138.37  <-- SCF
   12  -1.35257691E+003                   2.05801587E-003    150.85  <-- SCF
   13  -1.35257871E+003                   1.79999011E-003    163.32  <-- SCF
   14  -1.35257978E+003                   1.07319251E-003    175.53  <-- SCF
   15  -1.35258090E+003                   1.12067003E-003    187.72  <-- SCF
   16  -1.35258166E+003                   7.53550865E-004    199.95  <-- SCF
   17  -1.35258227E+003                   6.13623831E-004    212.16  <-- SCF
   18  -1.35258276E+003                   4.88358974E-004    224.36  <-- SCF
   19  -1.35258313E+003                   3.70552981E-004    236.54  <-- SCF
   20  -1.35258341E+003                   2.85483860E-004    249.01  <-- SCF
   21  -1.35258370E+003                   2.89331790E-004    261.21  <-- SCF
   22  -1.35258383E+003                   1.30725320E-004    273.66  <-- SCF
   23  -1.35258390E+003                   7.05266415E-005    286.29  <-- SCF
   24  -1.35258418E+003                   2.75982060E-004    298.76  <-- SCF
   25  -1.35258423E+003                   4.77462605E-005    311.94  <-- SCF
   26  -1.35258431E+003                   8.32664598E-005    324.12  <-- SCF
   27  -1.35258436E+003                   4.80255204E-005    336.34  <-- SCF
   28  -1.35258442E+003                   6.52373162E-005    348.54  <-- SCF
   29  -1.35258445E+003                   2.23413917E-005    361.27  <-- SCF
   30  -1.35258448E+003                   3.31297366E-005    373.47  <-- SCF
   31  -1.35258451E+003                   2.94414197E-005    385.70  <-- SCF
   32  -1.35258453E+003                   2.00468299E-005    398.46  <-- SCF
   33  -1.35258453E+003                   0.00000000E+000    413.32  <-- SCF
   34  -1.35258453E+003                   3.86697033E-013    428.24  <-- SCF
------------------------------------------------------------------------ <-- SCF

2*Integrated Spin Density =    2.00000
2*Integrated |Spin Density| =    2.00000

Final energy =  -1352.584528841    eV
(energy not corrected for finite basis set)

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1楼 2013-09-28 20:19:04

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zlm32022

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 35
帖子: 9
在线: 4小时
虫号: 8116965
注册: 2018-02-28
性别: MM
专业: 光学

【答案】应助回帖

进行能量计算时，你那段的后面还应有下面一段文字，这里面的 Hirshfeld Analysis 部分才是正确的算出的Ni原子的磁矩
Writing analysis data to NiSpin2U0.castep_bin

Writing model to NiSpin2U0.check

***************** Symmetrised Forces *****************
*                                                 *
*          Cartesian components (eV/A)          *
* -------------------------------------------------- *
*                x          y          z    *
*                                                 *
* Ni       1    0.00000    0.00000    0.00000 *
* Ni       2    -0.00000    -0.00000    0.00000 *
* Ni       3    -0.00000    0.00000    -0.00000 *
* Ni       4    -0.00000    0.00000    0.00000 *
*                                                 *
******************************************************

Pseudo atomic calculation performed for Ni 3d8 4s2

Converged in 37 iterations to a total energy of -1340.6170 eV

Charge spilling parameter for spin component 1 = 0.12%
Charge spilling parameter for spin component 2 = 0.17%

   Atomic Populations (Mulliken)
   -----------------------------
Species Ion    s    p    d    f    Total  Charge (e)  Spin (hbar/2)
===========================================================================
  Ni    1    0.55 0.79 8.66 0.00  10.00    0.00       0.57
  Ni    2    0.55 0.79 8.66 0.00  10.00    0.00       0.57
  Ni    3    0.55 0.79 8.66 0.00  10.00    0.00       0.57
  Ni    4    0.55 0.79 8.66 0.00  10.00    0.00       0.57
===========================================================================

         Bond             Population       Spin    Length (A)
======================================================================
      Ni 3 -- Ni 4             0.02       0.03       2.44417
      Ni 2 -- Ni 4             0.02       0.03       2.44417
      Ni 2 -- Ni 3             0.02       0.03       2.44417
      Ni 1 -- Ni 4             0.02       0.03       2.44417
      Ni 1 -- Ni 3             0.02       0.03       2.44417
      Ni 1 -- Ni 2             0.02       0.03       2.44417
======================================================================

   Hirshfeld Analysis
   ------------------
Species Ion    Hirshfeld Charge (e)  Spin (hbar/2)
===================================================
  Ni    1             -0.00       0.57
  Ni    2                0.00       0.57
  Ni    3             -0.00       0.57
  Ni    4                0.00       0.57
===================================================

Writing analysis data to NiSpin2U0.castep_bin

Writing model to NiSpin2U0.check

A BibTeX formatted list of references used in this run has been written to
NiSpin2U0.bib

Initialisation time =    1.59 s
Calculation time =    12.46 s
Finalisation time =    0.09 s
Total time       =    14.15 s

Overall parallel efficiency rating: Poor (49%)

Data was distributed by:-
G-vector (2-way); efficiency rating: Good (71%)
k-point (4-way); efficiency rating: Satisfactory (61%)

Parallel notes:
1) Calculation only took 14.2 s, so efficiency estimates may be inaccurate.

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