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Si2.castep
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Job started on host U003A-DWS-2
at Sat Jun 18 00:40:21 2022
+-------------------------------------------------+
| |
| 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 8.0 |
| 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 |
| |
| Copyright (c) 2000 - 2014 |
| |
| 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 x86_64-windows-msvc2008 on Dec 04 2014
Code version: 6546
Intel(R) Math Kernel Library Version 11.1.2
Fundamental constants values: CODATA 2010
License checkout of MS_castep successful
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 18-06-2022 |
------------------------------------------------------------
| 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|1|3|6|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 -163.0365 eV
Calculation not parallelised.
************************************ Title ************************************
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : Si2.check
type of calculation : Electronic Spectroscopy
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 final potential to formatted file : off
write final density to formatted file : off
write BibTeX reference list : 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 (4023211)
data distribution : optimal for this architecture
optimization strategy : balance speed and memory
*********************** Exchange-Correlation Parameters ***********************
using functional : Local Density Approximation
Divergence correction : off
relativistic treatment : Koelling-Harmon
DFT+D: Semi-empirical dispersion correction : off
************************* Pseudopotential Parameters **************************
pseudopotential representation : reciprocal space
<beta|phi> representation : reciprocal space
**************************** Basis Set Parameters *****************************
plane wave basis set cut-off : 200.0000 eV
size of standard grid : 1.7500
size of fine gmax : 12.6792 1/A
largest prime factor in FFT : 5
finite basis set correction : none
**************************** Electronic Parameters ****************************
number of electrons : 8.000
net charge of system : 0.000
net spin of system : 0.000
number of up spins : 4.000
number of down spins : 4.000
treating system as non-spin-polarized
number of bands : 8
********************* 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
convergence tolerance window : 3 cycles
max. number of SCF cycles : 30
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 : 200.0 eV
charge density mixing g-vector : 1.500 1/A
*********************** Population Analysis Parameters ************************
Population analysis with cutoff : 3.000 A
Partial DOS weights calculated
********************* Electronic Spectroscopy Parameters **********************
electronic spectroscopy with theory level : DFT
spectroscopy calculation : density of states
max. number of iterations : 60
max. steps per iteration : 5
number of bands / k-point : 23
band convergence tolerance : 0.1000E-05 eV
write orbitals file : off
******************************* Developer Code ********************************
spectral: check_output: true :endspectral
*******************************************************************************
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
2.7300000 2.7300000 0.0000000 1.1507665 1.1507665 -1.1507665
2.7300000 0.0000000 2.7300000 1.1507665 -1.1507665 1.1507665
0.0000000 2.7300000 2.7300000 -1.1507665 1.1507665 1.1507665
Lattice parameters(A) Cell Angles
a = 3.860803 alpha = 60.000000
b = 3.860803 beta = 60.000000
c = 3.860803 gamma = 60.000000
Current cell volume = 40.692834 A**3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 2
Total number of species in cell = 1
Max number of any one species = 2
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x Si 1 0.000000 0.000000 0.000000 x
x Si 2 0.250000 0.250000 0.250000 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
No user defined ionic velocities
-------------------------------
Details of Species
-------------------------------
Mass of species in AMU
Si 28.0855000
Electric Quadrupole Moment (Barn)
Si 1.0000000 No Isotope Defined
Files used for pseudopotentials:
Si Pseudopotential generated on-the-fly
-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 10 10 10
with an offset of 0.000 0.000 0.000
Number of kpoints used = 110
-------------------------------
Symmetry and Constraints
-------------------------------
Maximum deviation from symmetry = 0.299388E-32 ANG
Number of symmetry operations = 48
Number of ionic constraints = 3
Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m
Space group of crystal = 227: Fd-3m, F 4d 2 3 -1d
Set iprint > 1 for details on symmetry rotations/translations
Centre of mass is constrained
Set iprint > 1 for details of linear ionic constraints
Number of cell constraints= 5
Cell constraints are: 1 1 1 0 0 0
External pressure/stress (GPa)
0.00000 0.00000 0.00000
0.00000 0.00000
0.00000
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
| Memory Disk |
| Model and support data 34.7 MB 5.7 MB |
| Electronic energy minimisation requirements 9.0 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 43.8 MB 5.7 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.40059358E+001 0.00000000E+000 3.22 <-- SCF
1 -3.15575056E+002 6.83748152E+000 1.50784560E+002 3.80 <-- SCF
2 -3.37446193E+002 4.36513497E+000 1.09355687E+001 4.28 <-- SCF
3 -3.38232072E+002 4.15809814E+000 3.92939616E-001 4.70 <-- SCF
4 -3.38023671E+002 4.38804400E+000 -1.04200834E-001 5.14 <-- SCF
5 -3.38009058E+002 4.48650691E+000 -7.30625739E-003 5.61 <-- SCF
6 -3.38009411E+002 4.49187739E+000 1.76360126E-004 6.12 <-- SCF
7 -3.38009457E+002 4.49589704E+000 2.30127818E-005 6.48 <-- SCF
8 -3.38009458E+002 4.49588935E+000 7.11258561E-007 6.77 <-- SCF
9 -3.38009459E+002 4.49590908E+000 2.59666096E-008 7.05 <-- SCF
------------------------------------------------------------------------ <-- SCF
Final energy, E = -338.0093498641 eV
Final free energy (E-TS) = -338.0094585316 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -338.0094041979 eV
Writing analysis data to Si2.castep_bin
Writing model to Si2.check
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
| Memory Disk |
| ----------------------------- |
| Approx. total storage required per process 27.3 MB 5.7 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
=====================================================================
+ +
+ Calculation of Spectral Properties +
+ +
=====================================================================
Pseudo atomic calculation performed for Si 3s2 3p2
Converged in 16 iterations to a total energy of -163.0365 eV
Starting k-point: 1 of 2 on this process |<-- SPEC
Starting k-point: 2 of 2 on this process |<-- SPEC
Total time to compute matrix elements 0.12 sec |<-- SPEC
=====================================================================
| Output data for test suite |
=====================================================================
=====================================================================
| CHECK: BANDS |
=====================================================================
+ ----------------------------------------------------------------- +
+ Spin=1 kpt= 1 ( -0.250000 -0.250000 -0.250000) +
+ ----------------------------------------------------------------- +
+ +
+ 1 -6.830139 +
+ 2 0.316660 +
+ 3 3.481846 +
+ 4 3.481846 +
+ 5 6.105789 +
+ 6 7.691492 +
+ 7 7.691492 +
+ 8 10.861847 +
+ 9 11.430015 +
+ 10 11.430015 +
+ 11 12.959612 +
+ 12 15.764879 +
+ 13 18.703965 +
+ 14 18.703965 +
+ 15 21.835460 +
+ 16 21.864607 +
+ 17 21.864607 +
+ 18 23.878798 +
+ 19 27.859621 +
+ 20 27.859621 +
+ 21 30.321336 +
+ 22 30.321336 +
+ 23 31.594601 +
=====================================================================
+ ----------------------------------------------------------------- +
+ Spin=1 kpt= 2 ( 0.250000 -0.250000 0.250000) +
+ ----------------------------------------------------------------- +
+ +
+ 1 -4.939058 +
+ 2 -2.114639 +
+ 3 0.728148 +
+ 4 2.058080 +
+ 5 5.686094 +
+ 6 8.597919 +
+ 7 9.818646 +
+ 8 10.087198 +
+ 9 14.210779 +
+ 10 14.704406 +
+ 11 16.314512 +
+ 12 16.647671 +
+ 13 16.961916 +
+ 14 20.758477 +
+ 15 21.778455 +
+ 16 22.496741 +
+ 17 23.346067 +
+ 18 23.533176 +
+ 19 23.848249 +
+ 20 26.824398 +
+ 21 27.564655 +
+ 22 29.062857 +
+ 23 29.406773 +
=====================================================================
=====================================================================
| CHECK: PDOS |
=====================================================================
+ ----------------------------------------------------------------- +
+ Spin=1 kpt= 1 ( -0.250000 -0.250000 -0.250000) +
+ ----------------------------------------------------------------- +
+ +
+ 1 0.995933 +
+ 1 0.986598 +
+ 1 0.981461 +
+ 1 0.981461 +
+ 1 0.949694 +
+ 1 0.889363 +
+ 1 0.889363 +
+ 1 0.885871 +
+ 1 0.042498 +
+ 1 0.042498 +
+ 1 0.015302 +
+ 1 0.039077 +
+ 1 0.023630 +
+ 1 0.023630 +
+ 1 0.095350 +
+ 1 0.025690 +
+ 1 0.025690 +
+ 1 0.012451 +
+ 1 0.004633 +
+ 1 0.004633 +
+ 1 0.025672 +
+ 1 0.025672 +
+ 1 0.016380 +
=====================================================================
+ ----------------------------------------------------------------- +
+ Spin=1 kpt= 2 ( 0.250000 -0.250000 0.250000) +
+ ----------------------------------------------------------------- +
+ +
+ 2 0.995670 +
+ 2 0.992224 +
+ 2 0.993230 +
+ 2 0.992601 +
+ 2 0.833866 +
+ 2 0.514814 +
+ 2 0.782335 +
+ 2 0.688838 +
+ 2 0.273872 +
+ 2 0.128997 +
+ 2 0.109726 +
+ 2 0.230638 +
+ 2 0.186203 +
+ 2 0.014977 +
+ 2 0.017429 +
+ 2 0.096974 +
+ 2 0.024746 +
+ 2 0.016313 +
+ 2 0.022509 +
+ 2 0.012651 +
+ 2 0.010267 +
+ 2 0.014071 +
+ 2 0.002714 +
=====================================================================
=====================================================================
| CHECK: VEL |
=====================================================================
+ ----------------------------------------------------------------- +
+ Spin=1 +
+ ----------------------------------------------------------------- +
+ +
+ 1 -0.090013 -0.090042 -0.090043 +
+ 2 -0.679508 -1.247848 -0.679533 +
=====================================================================
***************** Symmetrised Forces *****************
* *
* Cartesian components (eV/A) *
* -------------------------------------------------- *
* x y z *
* *
* Si 1 0.00000 0.00000 -0.00000 *
* Si 2 -0.00000 0.00000 0.00000 *
* *
******************************************************
Pseudo atomic calculation performed for Si 3s2 3p2
Converged in 16 iterations to a total energy of -163.0365 eV
Charge spilling parameter for spin component 1 = 0.94%
Atomic Populations (Mulliken)
-----------------------------
Species Ion s p d f Total Charge (e)
==============================================================
Si 1 1.38 2.62 0.00 0.00 4.00 0.00
Si 2 1.38 2.62 0.00 0.00 4.00 0.00
==============================================================
Bond Population Length (A)
============================================================
Si 1 -- Si 2 2.93 2.36425
============================================================
Writing analysis data to Si2.castep_bin
Writing model to Si2.check
A BibTeX formatted list of references used in this run has been written to
Si2.bib
Initialisation time = 2.83 s
Calculation time = 4.56 s
Finalisation time = 0.03 s
Total time = 7.42 s