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ni3al结构优化
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建立了ni3al模型，进行结构优化，最后两个显示yes，但前两个没显示yes,大家看一下计算设置及结果对不对？ Job started on host SC-201708120030 at Tue Sep 19 22:21:21 2017 +-------------------------------------------------+ | | | 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 | | | +-------------------------------------------------+ | | | Materials Studio CASTEP version 2017 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, J. R. Yates, M. Payne | | | | Contributors: | | P. Lindan, P. Haynes, J. White, V. Milman, | | N. Govind, M. Gibson, P. Tulip, V. Cocula, | | B. Montanari, D. Quigley, M. Glover, | | L. Bernasconi, A. Perlov, M. Plummer, | | E. McNellis, J. Meyer, J. Gale, D. Jochym | | J. Aarons, B. Walker, R. Gillen, D. Jones | | T. Green, I. J. Bush, C. J. Armstrong, | | E. J. Higgins, E. L. Brown, M. S. McFly | | | | Copyright (c) 2000 - 2016 | | | | 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 May 05 2016 Intel(R) Math Kernel Library Version 11.1.2 Fundamental constants values: CODATA 2010 License checkout of MS_castep successful Info: number of up-spin electrons is not equal to the number of down-spins but spin_polarized=false - consider setting spin_polarized=true. Pseudo atomic calculation performed for Al 3s2 3p1 Converged in 11 iterations to a total energy of -52.7387 eV Pseudo atomic calculation performed for Ni 3d8 4s2 Converged in 37 iterations to a total energy of -1347.1690 eV Calculation parallelised over 15 processes. Data is distributed by G-vector(3-way) and k-point(5-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : 3D_Atomistic.check type of calculation : geometry optimization stress calculation : on 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 write OTFG pseudopotential files : on checkpoint writing : both castep_bin and check files output length unit : A output mass unit : amu output time unit : ps output charge unit : e output spin unit : hbar/2 output energy unit : eV output force unit : eV/A output velocity unit : A/ps output pressure unit : GPa output inv_length unit : 1/A output frequency unit : cm-1 output force constant unit : eV/A**2 output volume unit : A**3 output IR intensity unit : (D/A)**2/amu output dipole unit : D output efield unit : eV/A/e output entropy unit : J/mol/K wavefunctions paging : none random number generator seed : randomised (222148851) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Wang (1991) 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 : 410.0000 eV size of standard grid : 1.7500 size of fine grid : 2.1000 size of fine gmax : 21.7846 1/A largest prime factor in FFT : 5 finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 33.00 net charge of system : 0.000 treating system as non-spin-polarized number of bands : 21 ********************* 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-05 eV eigen-energy convergence tolerance : 0.1905E-06 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 : 0.1000 eV Fermi energy convergence tolerance : 0.2721E-13 eV periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 410.0 eV charge density mixing g-vector : 1.500 1/A ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 500 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 : 0.1000E-04 eV/atom max ionic |force| tolerance : 0.3000E-01 eV/A max ionic |displacement| tolerance : 0.1000E-02 A max |stress component| tolerance : 0.5000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5890000 0.0000000 0.0000000 1.7506785 0.0000000 0.0000000 0.0000000 3.5890000 0.0000000 0.0000000 1.7506785 0.0000000 0.0000000 0.0000000 3.5890000 0.0000000 0.0000000 1.7506785 Lattice parameters(A) Cell Angles a = 3.589000 alpha = 90.000000 b = 3.589000 beta = 90.000000 c = 3.589000 gamma = 90.000000 Current cell volume = 46.229625 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 4 Total number of species in cell = 2 Max number of any one species = 3 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Al 1 0.000000 0.000000 0.000000 x x Ni 1 0.500000 0.500000 0.000000 x x Ni 2 0.000000 0.500000 0.500000 x x Ni 3 0.500000 0.000000 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Al 26.9820004 Ni 58.7099991 Electric Quadrupole Moment (Barn) Al 0.1466000 Isotope 27 Ni 0.1620000 Isotope 61 Files used for pseudopotentials: Al Al_00PBE.usp Ni Ni_00PBE.uspcc ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 6 with an offset of 0.000 0.000 0.000 Number of kpoints used = 10 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.796918E-15 ANG Number of symmetry operations = 48 There are no ionic constraints specified or generated for this cell Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m Space group of crystal = 221: Pm-3m, -P 4 2 3 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 PROCESS --------------+ | Memory Disk | | Baseline code, static data and system overhead 0.0 MB 0.0 MB | | BLAS internal memory storage 0.0 MB 0.0 MB | | Model and support data 13.6 MB 8.3 MB | | Electronic energy minimisation requirements 1.4 MB 0.0 MB | | Force calculation requirements 1.0 MB 0.0 MB | | Stress calculation requirements 1.1 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 15.0 MB 8.3 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 400.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -3.06426915E+003 0.00000000E+000 2.42 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 7 to 15. 1 -4.04936954E+003 5.85137883E+000 2.46275098E+002 2.84 <-- SCF 2 -4.12496329E+003 2.57052213E+000 1.88984369E+001 3.12 <-- SCF 3 -4.12925856E+003 2.22129128E+000 1.07381717E+000 3.47 <-- SCF 4 -4.12984326E+003 4.16982352E+000 1.46174895E-001 3.86 <-- SCF 5 -4.12863486E+003 2.96025940E+000 -3.02099807E-001 4.28 <-- SCF 6 -4.12867309E+003 3.01089993E+000 9.55824856E-003 4.66 <-- SCF 7 -4.12867438E+003 3.02704408E+000 3.22136761E-004 5.06 <-- SCF 8 -4.12867444E+003 3.02848682E+000 1.44480099E-005 5.36 <-- SCF 9 -4.12867446E+003 3.01982743E+000 5.88257497E-006 5.69 <-- SCF 10 -4.12867445E+003 3.02443845E+000 -2.82967918E-006 5.95 <-- SCF 11 -4.12867445E+003 3.02419902E+000 6.77963051E-008 6.20 <-- SCF 12 -4.12867445E+003 3.02417800E+000 1.93425860E-009 6.45 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4128.653908981 eV Final free energy (E-TS) = -4128.674451315 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4128.664180148 eV Calculating total energy with cut-off of 405.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -4.12865391E+003 0.00000000E+000 6.72 <-- SCF 1 -4.12867490E+003 3.02363358E+000 5.24787620E-003 7.00 <-- SCF 2 -4.12867490E+003 3.02363358E+000 9.02434883E-009 7.41 <-- SCF 3 -4.12867490E+003 3.02472392E+000 6.68229887E-008 7.64 <-- SCF 4 -4.12867491E+003 3.02095169E+000 1.74890890E-006 7.91 <-- SCF 5 -4.12867497E+003 3.03399599E+000 1.62673977E-005 8.25 <-- SCF 6 -4.12867490E+003 3.02388831E+000 -1.84264024E-005 8.69 <-- SCF 7 -4.12867490E+003 3.02412303E+000 3.51706372E-007 8.94 <-- SCF 8 -4.12867490E+003 3.02407135E+000 1.38360201E-009 9.14 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4128.654358042 eV Final free energy (E-TS) = -4128.674900525 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4128.664629284 eV Calculating total energy with cut-off of 410.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -4.12865436E+003 0.00000000E+000 9.39 <-- SCF 1 -4.12867554E+003 3.02421558E+000 5.29476870E-003 9.62 <-- SCF 2 -4.12867554E+003 3.02421558E+000 1.14189703E-008 9.86 <-- SCF 3 -4.12867554E+003 3.02392322E+000 5.12895619E-008 10.09 <-- SCF 4 -4.12867554E+003 3.02494000E+000 1.40041946E-007 10.31 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4128.654995063 eV Final free energy (E-TS) = -4128.675537925 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4128.665266494 eV For future reference: finite basis dEtot/dlog(Ecut) = -0.047586eV Total energy corrected for finite basis set = -4128.675576 eV +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Model and support data 24.4 MB 8.3 MB | | Electronic energy minimisation requirements 1.4 MB 0.0 MB | | Geometry minimisation requirements 1.7 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 27.5 MB 8.3 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x 3.228469 0.000000 0.000000 * * y 0.000000 3.228469 0.000000 * * z 0.000000 0.000000 3.228469 * * * * Pressure: -3.2285 * * * ************************************************* BFGS: finished iteration 0 with enthalpy= -4.12867558E+003 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 0.000000E+000 | 1.000000E-005 | eV | No | <-- BFGS | Smax | 3.228469E+000 | 5.000000E-002 | GPa | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS ================================================================================ Starting BFGS iteration 1 ... ================================================================================ +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta' | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.059295 | -4128.675576 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: starting iteration 1 with trial guess (lambda= 1.000000) -------------------------------------------------------------------------------- ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5812753 0.0000000 0.0000000 1.7544547 0.0000000 0.0000000 0.0000000 3.5812753 0.0000000 0.0000000 1.7544547 0.0000000 0.0000000 0.0000000 3.5812753 0.0000000 0.0000000 1.7544547 Lattice parameters(A) Cell Angles a = 3.581275 alpha = 90.000000 b = 3.581275 beta = 90.000000 c = 3.581275 gamma = 90.000000 Current cell volume = 45.931766 A**3 ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -4.12862946E+003 0.00000000E+000 12.16 <-- SCF 1 -4.12879381E+003 3.44191095E+000 4.10875856E-002 12.38 <-- SCF 2 -4.12879402E+003 3.44190877E+000 5.07983650E-005 12.73 <-- SCF 3 -4.12893152E+003 2.52165663E+000 3.43773586E-002 13.03 <-- SCF 4 -4.12867071E+003 3.07654356E+000 -6.52027973E-002 13.34 <-- SCF 5 -4.12867901E+003 3.07113158E+000 2.07517087E-003 13.66 <-- SCF 6 -4.12867897E+003 3.06983514E+000 -1.01332892E-005 14.00 <-- SCF 7 -4.12867897E+003 3.07030381E+000 -1.54118376E-006 14.23 <-- SCF 8 -4.12867897E+003 3.07042071E+000 -1.84386623E-007 14.50 <-- SCF 9 -4.12867897E+003 3.07026929E+000 2.73717699E-008 14.70 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4128.658707477 eV Final free energy (E-TS) = -4128.678966697 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4128.668837087 eV ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x 1.317121 0.000000 0.000000 * * y 0.000000 1.317121 0.000000 * * z 0.000000 0.000000 1.317121 * * * * Pressure: -1.3171 * * * ************************************************* +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta' | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.059295 | -4128.675576 | <-- min BFGS | trial step | 1.000000 | 0.024087 | -4128.679025 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: improving iteration 1 with line minimization (lambda= 1.684116) -------------------------------------------------------------------------------- ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5759908 0.0000000 0.0000000 1.7570474 0.0000000 0.0000000 0.0000000 3.5759908 0.0000000 0.0000000 1.7570474 0.0000000 0.0000000 0.0000000 3.5759908 0.0000000 0.0000000 1.7570474 Lattice parameters(A) Cell Angles a = 3.575991 alpha = 90.000000 b = 3.575991 beta = 90.000000 c = 3.575991 gamma = 90.000000 Current cell volume = 45.728734 A**3 ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -4.12864607E+003 0.00000000E+000 16.97 <-- SCF 1 -4.12873472E+003 3.36336018E+000 2.21630459E-002 17.19 <-- SCF 2 -4.12873482E+003 3.36335925E+000 2.40530909E-005 17.53 <-- SCF 3 -4.12879354E+003 2.72836589E+000 1.46802648E-002 17.86 <-- SCF 4 -4.12867661E+003 3.10816887E+000 -2.92330611E-002 18.23 <-- SCF 5 -4.12868022E+003 3.10382701E+000 9.04122995E-004 18.53 <-- SCF 6 -4.12868020E+003 3.10208837E+000 -6.41052529E-006 18.84 <-- SCF 7 -4.12868019E+003 3.10228633E+000 -9.85794777E-007 19.08 <-- SCF 8 -4.12868019E+003 3.10217442E+000 -6.53131301E-008 19.30 <-- SCF 9 -4.12868019E+003 3.10215568E+000 1.87863223E-008 19.53 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4128.660122639 eV Final free energy (E-TS) = -4128.680192356 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4128.670157497 eV ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x 0.532339 0.000000 0.000000 * * y 0.000000 0.532339 0.000000 * * z 0.000000 0.000000 0.532339 * * * * Pressure: -0.5323 * * * ************************************************* +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta' | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.059295 | -4128.675576 | <-- min BFGS | trial step | 1.000000 | 0.024087 | -4128.679025 | <-- min BFGS | line step | 1.684116 | 0.009706 | -4128.680167 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS BFGS: finished iteration 1 with enthalpy= -4.12868017E+003 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 1.147756E-003 | 1.000000E-005 | eV | No | <-- BFGS | Smax | 5.323386E-001 | 5.000000E-002 | GPa | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS ================================================================================ Starting BFGS iteration 2 ... ================================================================================ +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta' | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.009706 | -4128.680167 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: starting iteration 2 with trial guess (lambda= 1.000000) -------------------------------------------------------------------------------- ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5734444 0.0000000 0.0000000 1.7582994 0.0000000 0.0000000 0.0000000 3.5734444 0.0000000 0.0000000 1.7582994 0.0000000 0.0000000 0.0000000 3.5734444 0.0000000 0.0000000 1.7582994 Lattice parameters(A) Cell Angles a = 3.573444 alpha = 90.000000 b = 3.573444 beta = 90.000000 c = 3.573444 gamma = 90.000000 Current cell volume = 45.631116 A**3 ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -4.12865707E+003 0.00000000E+000 21.62 <-- SCF 1 -4.12869281E+003 3.24577623E+000 8.93499658E-003 21.84 <-- SCF 2 -4.12869284E+003 3.24577609E+000 5.42229896E-006 22.17 <-- SCF 3 -4.12870393E+003 2.93853790E+000 2.77427095E-003 22.47 <-- SCF 4 -4.12867973E+003 3.11787811E+000 -6.05117843E-003 22.73 <-- SCF 5 -4.12868036E+003 3.11721646E+000 1.57724860E-004 23.03 <-- SCF 6 -4.12868036E+003 3.11710901E+000 -4.50005146E-007 23.28 <-- SCF 7 -4.12868036E+003 3.11742277E+000 -2.20731504E-007 23.45 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4128.660379644 eV Final free energy (E-TS) = -4128.680357164 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4128.670368404 eV ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x 0.109626 0.000000 0.000000 * * y 0.000000 0.109626 0.000000 * * z 0.000000 0.000000 0.109626 * * * * Pressure: -0.1096 * * * ************************************************* +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta' | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.009706 | -4128.680167 | <-- min BFGS | trial step | 1.000000 | 0.001996 | -4128.680346 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS BFGS: finished iteration 2 with enthalpy= -4.12868035E+003 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 4.474597E-005 | 1.000000E-005 | eV | No | <-- BFGS | Smax | 1.096258E-001 | 5.000000E-002 | GPa | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS ================================================================================ Starting BFGS iteration 3 ... ================================================================================ +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta' | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.001996 | -4128.680346 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: starting iteration 3 with trial guess (lambda= 1.000000) -------------------------------------------------------------------------------- ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5727852 0.0000000 0.0000000 1.7586239 0.0000000 0.0000000 0.0000000 3.5727852 0.0000000 0.0000000 1.7586239 0.0000000 0.0000000 0.0000000 3.5727852 0.0000000 0.0000000 1.7586239 Lattice parameters(A) Cell Angles a = 3.572785 alpha = 90.000000 b = 3.572785 beta = 90.000000 c = 3.572785 gamma = 90.000000 Current cell volume = 45.605868 A**3 ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -4.12866009E+003 0.00000000E+000 24.22 <-- SCF 1 -4.12868114E+003 3.15570503E+000 5.26419464E-003 24.44 <-- SCF 2 -4.12868115E+003 3.15570502E+000 2.95769678E-007 24.66 <-- SCF 3 -4.12868184E+003 3.07491980E+000 1.72540813E-004 24.95 <-- SCF 4 -4.12868025E+003 3.12145544E+000 -3.97102409E-004 25.25 <-- SCF 5 -4.12868028E+003 3.12172957E+000 9.49097441E-006 25.52 <-- SCF 6 -4.12868029E+003 3.12155680E+000 2.51395613E-008 25.75 <-- SCF 7 -4.12868029E+003 3.12159604E+000 6.68869871E-009 25.98 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4128.660327437 eV Final free energy (E-TS) = -4128.680285089 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4128.670306263 eV ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x 0.031148 0.000000 0.000000 * * y 0.000000 0.031148 0.000000 * * z 0.000000 0.000000 0.031148 * * * * Pressure: -0.0311 * * * ************************************************* +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta' | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.001996 | -4128.680346 | <-- min BFGS | trial step | 1.000000 | 0.000567 | -4128.680343 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS BFGS: finished iteration 3 with enthalpy= -4.12868034E+003 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 9.094952E-007 | 1.000000E-005 | eV | Yes | <-- BFGS | Smax | 3.114800E-002 | 5.000000E-002 | GPa | Yes | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS BFGS: Geometry optimization completed successfully. ================================================================================ BFGS: Final Configuration: ================================================================================ ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5727852 0.0000000 0.0000000 1.7586239 0.0000000 0.0000000 0.0000000 3.5727852 0.0000000 0.0000000 1.7586239 0.0000000 0.0000000 0.0000000 3.5727852 0.0000000 0.0000000 1.7586239 Lattice parameters(A) Cell Angles a = 3.572785 alpha = 90.000000 b = 3.572785 beta = 90.000000 c = 3.572785 gamma = 90.000000 Current cell volume = 45.605868 A**3 BFGS: Final Enthalpy = -4.12868034E+003 eV BFGS: Final bulk modulus = 329.17485 GPa ***************************** Symmetrised Forces ***************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * Al 1 0.00000 0.00000 0.00000 * * Ni 1 0.00000 0.00000 0.00000 * * Ni 2 0.00000 0.00000 0.00000 * * Ni 3 0.00000 0.00000 0.00000 * * * ****************************************************************************** *********** Symmetrised Stress Tensor *********** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x 0.031148 0.000000 0.000000 * * y 0.000000 0.031148 0.000000 * * z 0.000000 0.000000 0.031148 * * * * Pressure: -0.0311 * * * ************************************************* Writing analysis data to 3D_Atomistic.castep_bin Writing model to 3D_Atomistic.check A BibTeX formatted list of references used in this run has been written to 3D_Atomistic.bib Initialisation time = 0.81 s Calculation time = 25.86 s Finalisation time = 0.11 s Total time = 26.78 s Overall parallel efficiency rating: Satisfactory (62%) Data was distributed by:- G-vector (3-way); efficiency rating: Good (71%) k-point (5-way); efficiency rating: Very good (81%) Parallel notes: 1) Calculation only took 26.8 s, so efficiency estimates may be inaccurate. |
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