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|
+-------------------------------------------------+
| |
| 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 23.1 |
| Ab Initio Total Energy Program |
| |
| Authors: |
| M. Segall, M. Probert, C. Pickard, P. Hasnip, |
| S. Clark, K. Refson, J. R. Yates, |
| A. Bartok-Partay, 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, |
| R. J. Maurer, J. C. Womack, J. Dziedzic, |
| L. LeBlanc, T. K. Stenczel, J. Kermode, |
| S. Sturniolo, B. Shi, B. Durham, M. Evans, |
| M. J. Smith, A. Tamerus, Z. Hawkhead, |
| V. Ravindran, T. Hollins, S. A. Joyce, |
| R. T. Strong, A. M. Reilly |
| |
| Copyright (c) 2000 - 2023 |
| |
| Distributed under license from Cambridge |
| Enterprise for academic use only. |
| |
| 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 |
| |
+-------------------------------------------------+
| |
| http://www.castep.org |
| |
+-------------------------------------------------+
Compiled for linux_x86_64_ifort on Sun, 24 Dec 2023 13:06:13 +0100
from code version 65582dd54 Castep231_branch Wed May 17 11:09:44 2023 +0100
Compiler: Intel Fortran 19.1.2.254; Optimisation: fast
Comms : serial
MATHLIBS: Intel MKL(2020.0.2) (LAPACK version 3.8.0)
FFT Lib : default
Fundamental constants values: CODATA 2018
Run started: Fri, 31 May 2024 20:24:54 +0200
Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2
Converged in 55 iterations to an ae energy of -7859.183 eV
============================================================
| Pseudopotential Report - Date of generation 31-05-2024 |
------------------------------------------------------------
| Element: Si Ionic charge: 4.00 Level of theory: LDA |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 3s 2.000 -0.400 |
| 3p 2.000 -0.153 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -0.400 1.797 qc 0 |
| 2 0 0.250 1.797 qc 0 |
| 3 1 -0.153 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 16 iterations to a total energy of -163.0148 eV
Calculation not parallelised.
************************************ Title ************************************
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : castep.check
type of calculation : molecular dynamics
stress calculation : on
density difference calculation : off
electron localisation func (ELF) calculation : off
Hirshfeld analysis : off
polarisation (Berry phase) analysis : off
molecular orbital projected DOS : off
deltaSCF calculation : 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 : off
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
random number generator seed : 42
*********************** Exchange-Correlation Parameters ***********************
using functional : Local Density Approximation
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 : FINE
finite basis set correction : automatic
**************************** 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-04 eV
eigen-energy convergence tolerance : 0.1000E-05 eV
max force / atom convergence tol. : ignored
periodic dipole correction : NONE
************************** Density Mixing Parameters **************************
density-mixing scheme : Broyden
max. length of mixing history : 20
*********************** Population Analysis Parameters ************************
Population analysis with cutoff : 3.000 A
Population analysis output : summary and pdos components
************************ Molecular Dynamics Parameters ************************
ensemble : NVE
temperature : 300.0 K
path integral MD : OFF
time step : 0.1000E-02 ps
number of MD steps : 2
ab initio properties sampled every : 0 MD steps
enhanced equilibration method : NONE
using best-fit first order extrapolation for wavefunctions and charge density
backup results every : 5 steps
write MD trajectory file : on
*******************************************************************************
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
5.4300000 0.0000000 0.0000000 1.157124366 0.000000000 0.000000000
0.0000000 5.4300000 0.0000000 0.000000000 1.157124366 0.000000000
0.0000000 0.0000000 5.4300000 0.000000000 0.000000000 1.157124366
Lattice parameters(A) Cell Angles
a = 5.430000 alpha = 90.000000
b = 5.430000 beta = 90.000000
c = 5.430000 gamma = 90.000000
Current cell volume = 160.103007 A**3
density = 1.403372 AMU/A**3
= 2.330353 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 0.250000 0.250000 0.250000 x
x Si 3 0.000000 0.500000 0.500000 x
x Si 4 0.250000 0.750000 0.750000 x
x Si 5 0.500000 0.000000 0.500000 x
x Si 6 0.750000 0.250000 0.750000 x
x Si 7 0.500000 0.500000 0.000000 x
x Si 8 0.750000 0.750000 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 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 = 4
-------------------------------
Symmetry and Constraints
-------------------------------
Cell is a supercell containing 4 primitive cells
Maximum deviation from symmetry = 0.00000 ANG
Number of symmetry operations = 1
Number of ionic constraints = 3
Point group of crystal = 1: C1, 1, 1
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= 0
Cell constraints are: 1 2 3 4 5 6
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 46.0 MB 0.0 MB |
| BLAS internal memory storage 0.0 MB 0.0 MB |
| Model and support data 108.5 MB 0.0 MB |
| Electronic energy minimisation requirements 6.7 MB 0.0 MB |
| Force calculation requirements 2.0 MB 0.0 MB |
| Stress calculation requirements 2.2 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 161.1 MB 0.0 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Calculating finite basis set correction with 3 cut-off energies.
Calculating total energy with cut-off of 180.480 eV.
Calculating approximate eigenstates for fixed initial Hamiltonian
Cut-off for approx. calculation is 89.988 eV
Resetting cut-off to 181.098 eV
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.33481303E+003 0.00000000E+000 4.11 <-- SCF
1 -1.35184450E+003 4.55142564E+000 2.12893327E+000 4.28 <-- SCF
2 -1.35200823E+003 4.55452973E+000 2.04667588E-002 4.45 <-- SCF
3 -1.35125327E+003 4.67272475E+000 -9.43704913E-002 4.60 <-- SCF
4 -1.35120346E+003 4.73609229E+000 -6.22647143E-003 4.79 <-- SCF
5 -1.35120474E+003 4.74162722E+000 1.61085970E-004 4.94 <-- SCF
6 -1.35120491E+003 4.74543326E+000 2.05934669E-005 5.06 <-- SCF
7 -1.35120491E+003 4.74542574E+000 1.48809124E-007 5.17 <-- SCF
8 -1.35120491E+003 4.74541855E+000 1.87411278E-008 5.28 <-- SCF
------------------------------------------------------------------------ <-- SCF
Final energy, E = -1351.204909942 eV
Final free energy (E-TS) = -1351.204909942 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -1351.204909942 eV
Calculating total energy with cut-off of 185.480 eV.
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.35120491E+003 0.00000000E+000 5.33 <-- SCF
1 -1.35125256E+003 4.74224098E+000 5.95687482E-003 5.50 <-- SCF
2 -1.35125263E+003 4.74224029E+000 7.50918446E-006 5.63 <-- SCF
3 -1.35125264E+003 4.74277739E+000 1.95302071E-006 5.74 <-- SCF
4 -1.35125264E+003 4.74294995E+000 9.27437785E-008 5.85 <-- SCF
------------------------------------------------------------------------ <-- SCF
Final energy, E = -1351.252641380 eV
Final free energy (E-TS) = -1351.252641380 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -1351.252641380 eV
Calculating total energy with cut-off of 190.480 eV.
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.35125264E+003 0.00000000E+000 5.90 <-- SCF
1 -1.35130011E+003 4.74112393E+000 5.93376844E-003 6.07 <-- SCF
2 -1.35130018E+003 4.74112300E+000 8.13723282E-006 6.21 <-- SCF
3 -1.35130020E+003 4.74152039E+000 3.48482669E-006 6.32 <-- SCF
4 -1.35130021E+003 4.74167050E+000 1.96178401E-007 6.43 <-- SCF
------------------------------------------------------------------------ <-- SCF
Final energy, E = -1351.300206072 eV
Final free energy (E-TS) = -1351.300206072 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -1351.300206072 eV
For future reference: finite basis dEtot/dlog(Ecut) = -1.823251eV
Total energy corrected for finite basis set = -1351.297328 eV
WARNING - MD ensemble=NVE so fixing cell parameters
Starting MD
************************************** 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 *
* *
************************************************************************************
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x MD Data: x
x x
x time : 0.000000 ps x
x x
x Potential Energy: -1351.297328 eV x
x Kinetic Energy: 0.271446 eV x
x Total Energy: -1351.025882 eV x
x Hamilt Energy: -1351.025882 eV x
x x
x Temperature: 300.000000 K x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
================================================================================
Starting MD iteration 1 ...
================================================================================
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
| Memory Disk |
| Model and support data 116.9 MB 0.0 MB |
| Molecular Dynamics requirements 10.1 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 126.9 MB 0.0 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
-------------------------------
Cell Contents
-------------------------------
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x------------------------------------------------------------x
x Si 1 0.000184 -0.000450 -0.000272 x
x Si 2 0.249389 0.249933 0.250105 x
x Si 3 0.000081 0.501038 0.500059 x
x Si 4 0.249740 0.749826 0.750444 x
x Si 5 0.499843 -0.000408 0.500100 x
x Si 6 0.749844 0.250494 0.749404 x
x Si 7 0.501323 0.500111 0.000849 x
x Si 8 0.749597 0.749456 0.249311 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.35130178E+003 0.00000000E+000 6.63 <-- SCF
1 -1.35129882E+003 4.74012430E+000 -3.70433304E-004 6.79 <-- SCF
2 -1.35129887E+003 4.74012280E+000 5.94927127E-006 6.95 <-- SCF
3 -1.35129879E+003 4.74008835E+000 -9.30181040E-006 7.09 <-- SCF
4 -1.35129879E+003 4.74007991E+000 1.68913359E-007 7.20 <-- SCF
------------------------------------------------------------------------ <-- SCF
Final energy, E = -1351.298793468 eV
Final free energy (E-TS) = -1351.298793468 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -1351.298793468 eV
************************************** Forces **************************************
* *
* Cartesian components (eV/A) *
* -------------------------------------------------------------------------------- *
* x y z *
* *
* Si 1 -0.04931 0.05289 -0.00438 *
* Si 2 0.04681 0.00681 0.00631 *
* Si 3 -0.01446 -0.05835 -0.01755 *
* Si 4 0.07449 -0.00738 0.01115 *
* Si 5 -0.01854 0.02021 -0.01764 *
* Si 6 0.03618 -0.03894 0.02269 *
* Si 7 -0.13181 -0.06014 -0.07122 *
* Si 8 0.05664 0.08490 0.07065 *
* *
************************************************************************************
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x MD Data: x
x x
x time : 0.001000 ps x
x x
x Potential Energy: -1351.295915 eV x
x Kinetic Energy: 0.269980 eV x
x Total Energy: -1351.025935 eV x
x Hamilt Energy: -1351.025935 eV x
x x
x Temperature: 298.380172 K x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
--------------------------------------------------------------------------------
... finished MD iteration 1
================================================================================
Starting MD iteration 2 ...
================================================================================
-------------------------------
Cell Contents
-------------------------------
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x------------------------------------------------------------x
x Si 1 0.000365 -0.000896 -0.000545 x
x Si 2 0.248780 0.249866 0.250210 x
x Si 3 0.000160 0.502072 0.500118 x
x Si 4 0.249484 0.749652 0.750889 x
x Si 5 0.499685 -0.000815 0.500200 x
x Si 6 0.749691 0.250986 0.748809 x
x Si 7 0.502638 0.500218 0.001694 x
x Si 8 0.749197 0.748917 0.248626 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.35128626E+003 0.00000000E+000 7.36 <-- SCF
1 -1.35129465E+003 4.74075612E+000 1.04908311E-003 7.53 <-- SCF
2 -1.35129471E+003 4.74072891E+000 7.43786974E-006 7.69 <-- SCF
3 -1.35129472E+003 4.74068460E+000 1.60307126E-007 7.80 <-- SCF
4 -1.35129472E+003 4.74069908E+000 3.49741869E-008 7.91 <-- SCF
------------------------------------------------------------------------ <-- SCF
Final energy, E = -1351.294716003 eV
Final free energy (E-TS) = -1351.294716003 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -1351.294716003 eV
************************************** Forces **************************************
* *
* Cartesian components (eV/A) *
* -------------------------------------------------------------------------------- *
* x y z *
* *
* Si 1 -0.09963 0.10729 -0.00665 *
* Si 2 0.09339 0.01482 0.01147 *
* Si 3 -0.02828 -0.11817 -0.03557 *
* Si 4 0.14991 -0.01604 0.02132 *
* Si 5 -0.03495 0.04016 -0.03526 *
* Si 6 0.07136 -0.07883 0.04578 *
* Si 7 -0.26870 -0.12445 -0.14684 *
* Si 8 0.11690 0.17523 0.14574 *
* *
************************************************************************************
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x MD Data: x
x x
x time : 0.002000 ps x
x x
x Potential Energy: -1351.291838 eV x
x Kinetic Energy: 0.265555 eV x
x Total Energy: -1351.026282 eV x
x Hamilt Energy: -1351.026282 eV x
x x
x Temperature: 293.489693 K x
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--------------------------------------------------------------------------------
... finished MD iteration 2
Finished MD
**********************************************************
*** There were at least 1 warnings during this run ***
*** => please check the whole of this file carefully! ***
**********************************************************
Writing analysis data to castep.castep_bin
Writing model to castep.check
************************************** Forces **************************************
* *
* Cartesian components (eV/A) *
* -------------------------------------------------------------------------------- *
* x y z *
* *
* Si 1 -0.09963 0.10729 -0.00665 *
* Si 2 0.09339 0.01482 0.01147 *
* Si 3 -0.02828 -0.11817 -0.03557 *
* Si 4 0.14991 -0.01604 0.02132 *
* Si 5 -0.03495 0.04016 -0.03526 *
* Si 6 0.07136 -0.07883 0.04578 *
* Si 7 -0.26870 -0.12445 -0.14684 *
* Si 8 0.11690 0.17523 0.14574 *
* *
************************************************************************************
***************** Stress Tensor *****************
* *
* Cartesian components (GPa) *
* --------------------------------------------- *
* x y z *
* *
* x 0.390672 -0.144025 -0.061901 *
* y -0.144025 0.388091 -0.276337 *
* z -0.061901 -0.276337 0.385978 *
* *
* Pressure: -0.3882 *
* *
*************************************************
Pseudo atomic calculation performed for Si 3s2 3p2
Converged in 16 iterations to a total energy of -163.0148 eV
Charge spilling parameter for spin component 1 = 0.83%
Orbital Populations
Ion Atom Orbital Charge
-------------------------------------------
Si 1 S 1.351
Si 1 Px 0.883
Si 1 Py 0.884
Si 1 Pz 0.883
Si 2 S 1.353
Si 2 Px 0.882
Si 2 Py 0.883
Si 2 Pz 0.881
Si 3 S 1.350
Si 3 Px 0.883
Si 3 Py 0.883
Si 3 Pz 0.884
Si 4 S 1.350
Si 4 Px 0.884
Si 4 Py 0.882
Si 4 Pz 0.884
Si 5 S 1.352
Si 5 Px 0.882
Si 5 Py 0.883
Si 5 Pz 0.882
Si 6 S 1.352
Si 6 Px 0.882
Si 6 Py 0.884
Si 6 Pz 0.882
Si 7 S 1.350
Si 7 Px 0.884
Si 7 Py 0.883
Si 7 Pz 0.883
Si 8 S 1.349
Si 8 Px 0.884
Si 8 Py 0.883
Si 8 Pz 0.884
-------------------------------------------
Total: 32.000
-------------------------------------------
Atomic Populations (Mulliken)
-----------------------------
Species Ion s p d f Total Charge (e)
==========================================================================
Si 1 1.351 2.649 0.000 0.000 4.000 -0.000
Si 2 1.353 2.647 0.000 0.000 3.999 0.001
Si 3 1.350 2.650 0.000 0.000 4.000 -0.000
Si 4 1.350 2.650 0.000 0.000 4.000 -0.000
Si 5 1.352 2.647 0.000 0.000 4.000 0.000
Si 6 1.352 2.648 0.000 0.000 4.000 0.000
Si 7 1.350 2.650 0.000 0.000 4.000 -0.000
Si 8 1.349 2.652 0.000 0.000 4.001 -0.001
==========================================================================
Bond Population Length (A)
======================================================================
Si 7 -- Si 8 0.76 2.32679
Si 1 -- Si 4 0.75 2.34229
Si 3 -- Si 4 0.75 2.34400
Si 6 -- Si 7 0.75 2.34877
Si 3 -- Si 8 0.75 2.34915
Si 1 -- Si 2 0.75 2.35107
Si 3 -- Si 6 0.75 2.35205
Si 4 -- Si 5 0.75 2.35259
Si 5 -- Si 6 0.75 2.35260
Si 1 -- Si 8 0.75 2.35292
Si 2 -- Si 3 0.75 2.35360
Si 5 -- Si 8 0.75 2.35552
Si 2 -- Si 5 0.75 2.35620
Si 2 -- Si 7 0.75 2.35990
Si 1 -- Si 6 0.75 2.36130
Si 4 -- Si 7 0.75 2.36194
======================================================================
Writing analysis data to castep.castep_bin
Writing model to castep.check
A BibTeX formatted list of references used in this run has been written to
castep.bib
Initialisation time = 3.60 s
Calculation time = 5.54 s
Finalisation time = 0.18 s
Total time = 9.33 s
Peak Memory Use = 490940 kB
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