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piaoshen新蟲 (初入文壇)
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[求助]
小弟初學(xué)MS，求教為何我的布居分析不出數(shù)據(jù)呢？ 已有1人參與
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This version was compiled for x86_64-windows-msvc2008 on Feb 02 2014 Code version: 6203 Intel(R) Math Kernel Library Version 10.3.12 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 -52.7391 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 33 iterations to a total energy of -1596.2827 eV Pseudo atomic calculation performed for Cr 3s2 3p6 3d5 4s1 Converged in 57 iterations to a total energy of -2457.7868 eV Pseudo atomic calculation performed for Fe 3d6 4s2 Converged in 33 iterations to a total energy of -855.9280 eV Pseudo atomic calculation performed for Ni 3d8 4s2 Converged in 36 iterations to a total energy of -1347.2484 eV Calculation parallelised over 10 processes. Data is distributed by G-vector(5-way) and k-point(2-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : piaohexiang0413_1636_600.check type of calculation : single point energy stress calculation : off density difference calculation : on electron localisation func (ELF) calculation : on 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 ELF to formatted file : off write BibTeX reference list : on 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 output entropy unit : J/mol/K wavefunctions paging : none random number generator seed : randomised (183258322) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off 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 : 600.0000 eV size of standard grid : 1.5000 size of fine gmax : 18.8237 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 29.50 net charge of system : 0.000 net spin of system : -.5000 number of up spins : 14.50 number of down spins : 15.00 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. : 0.2000E-05 eV eigen-energy convergence tolerance : 0.3000E-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 : 600.0 eV charge density mixing g-vector : 1.500 1/A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 5.9479105 3.4340277 4.9405004 0.5281843 0.3049473 0.4239237 -5.9479105 3.4340277 4.9405004 -0.5281843 0.3049473 0.4239237 0.0000000 -6.8680554 4.9405004 0.0000000 -0.6098946 0.4239237 Lattice parameters(A) Cell Angles a = 8.460421 alpha = 89.340847 b = 8.460421 beta = 89.340847 c = 8.460421 gamma = 89.340847 Current cell volume = 605.466906 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 5 Total number of species in cell = 5 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 Al 1 -0.509228 -0.509228 -0.509228 x x Ti 1 -0.254071 -0.254071 -0.254071 x x Cr 1 -0.509228 -0.509228 -0.509228 x x Fe 1 -0.127224 -0.127224 -0.127224 x x Ni 1 -0.127224 -0.127224 -0.127224 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Mixture Fractional coordinates of atoms Components Weights x x atoms u v w x x------------------------------------------------------------------x x 1 -0.509228 -0.509228 -0.509228 Al 0.500000 x x Cr 0.500000 x x 2 -0.127224 -0.127224 -0.127224 Fe 0.500000 x x Ni 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Al 26.9820004 Ti 47.9000015 Cr 51.9959984 Fe 55.8470001 Ni 58.7099991 Electric Quadrupole Moment (Barn) Al 0.1466000 Isotope 27 Ti 0.3020000 Isotope 47 Cr -0.1500000 Isotope 53 Fe 0.1600000 Isotope 57 Ni 0.1620000 Isotope 61 Files used for pseudopotentials: Al Al_00PBE.usp Ti Ti_00PBE.usp Cr Cr_00PBE.usp Fe Fe_00PBE.uspcc Ni Ni_00PBE.uspcc ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 2 2 2 Number of kpoints used = 2 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.250000 0.250000 0.250000 0.2500000 + + 2 0.250000 0.250000 -0.250000 0.7500000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.494001E-14 ANG Number of symmetry operations = 6 There are no ionic constraints specified or generated for this cell Point group of crystal = 18: C3v, 3m, 3 m Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 4 Cell constraints are: 1 1 1 4 4 4 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 51.2 MB 154.0 MB | | Electronic energy minimisation requirements 7.6 MB 1.2 MB | | ----------------------------- | | Approx. total storage required per process 58.9 MB 155.2 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 -2.67558713E+003 0.00000000E+000 4.96 <-- SCF 1 -3.40643236E+003 3.05412402E+000 2.43615078E+002 7.02 <-- SCF 2 -3.67672027E+003 -4.47589640E+000 9.00959705E+001 8.53 <-- SCF 3 -3.68560277E+003 -4.78577229E+000 2.96083310E+000 10.02 <-- SCF 4 -3.68606938E+003 -4.94878773E+000 1.55534534E-001 11.54 <-- SCF 5 -3.72659556E+003 -2.55830278E+000 1.35087291E+001 14.13 <-- SCF 6 -3.72669623E+003 -2.58111293E+000 3.35548930E-002 15.66 <-- SCF 7 -3.62286258E+003 -2.56952185E+000 -3.46112153E+001 18.64 <-- SCF 8 -3.63564882E+003 -2.62874547E+000 4.26207857E+000 20.01 <-- SCF 9 -3.63611166E+003 -2.62937139E+000 1.54281374E-001 21.45 <-- SCF 10 -3.62105938E+003 -2.47362058E+000 -5.01742780E+000 24.09 <-- SCF 11 -3.62121317E+003 -2.47502516E+000 5.12622371E-002 26.30 <-- SCF 12 -3.61837032E+003 -2.54207899E+000 -9.47615691E-001 29.64 <-- SCF 13 -3.61985907E+003 -3.78572325E+000 4.96250525E-001 32.73 <-- SCF 14 -3.61861253E+003 -3.33528587E+000 -4.15513091E-001 35.37 <-- SCF 15 -3.61928923E+003 -3.92655383E+000 2.25567398E-001 37.77 <-- SCF 16 -3.61896256E+003 -3.44342129E+000 -1.08891909E-001 40.01 <-- SCF 17 -3.62008709E+003 -2.20184597E+000 3.74844786E-001 42.53 <-- SCF 18 -3.61764477E+003 -2.65821953E+000 -8.14106345E-001 44.91 <-- SCF 19 -3.61895607E+003 -2.21820082E+000 4.37099894E-001 47.35 <-- SCF 20 -3.61867261E+003 -2.24625428E+000 -9.44887781E-002 49.61 <-- SCF 21 -3.61842064E+003 -2.30321782E+000 -8.39902371E-002 52.00 <-- SCF 22 -3.61836313E+003 -2.26301366E+000 -1.91687846E-002 54.44 <-- SCF 23 -3.61849334E+003 -2.97125792E+000 4.34025831E-002 56.66 <-- SCF 24 -3.61836019E+003 -3.01959258E+000 -4.43826227E-002 59.50 <-- SCF 25 -3.61814541E+003 -2.79907225E+000 -7.15923375E-002 62.04 <-- SCF 26 -3.61769627E+003 -2.16134877E+000 -1.49714591E-001 64.87 <-- SCF 27 -3.61770039E+003 -2.20732957E+000 1.37452917E-003 67.58 <-- SCF 28 -3.61776373E+003 -2.31585555E+000 2.11119578E-002 70.20 <-- SCF 29 -3.61768412E+003 -2.14794538E+000 -2.65353342E-002 72.48 <-- SCF 30 -3.61787977E+003 -2.41060605E+000 6.52163660E-002 74.77 <-- SCF 31 -3.61781720E+003 -2.39331448E+000 -2.08558251E-002 77.22 <-- SCF 32 -3.61780070E+003 -2.37126204E+000 -5.50169199E-003 79.62 <-- SCF 33 -3.61767171E+003 -2.19584420E+000 -4.29947408E-002 82.06 <-- SCF 34 -3.61770871E+003 -2.19033465E+000 1.23306487E-002 84.37 <-- SCF 35 -3.61770458E+003 -2.15829265E+000 -1.37460674E-003 86.86 <-- SCF 36 -3.61770973E+003 -2.17091168E+000 1.71593211E-003 89.17 <-- SCF 37 -3.61770761E+003 -2.16555815E+000 -7.08193425E-004 91.10 <-- SCF 38 -3.61770932E+003 -2.17082521E+000 5.72016996E-004 93.10 <-- SCF 39 -3.61771314E+003 -2.17889916E+000 1.27299200E-003 95.32 <-- SCF 40 -3.61770434E+003 -2.15128739E+000 -2.93178513E-003 98.03 <-- SCF 41 -3.61770819E+003 -2.14759856E+000 1.28133197E-003 100.48 <-- SCF 42 -3.61770826E+003 -2.14309121E+000 2.47266896E-005 103.07 <-- SCF 43 -3.61770815E+003 -2.14418786E+000 -3.79479753E-005 105.16 <-- SCF 44 -3.61770814E+003 -2.14421304E+000 -3.71170477E-006 107.55 <-- SCF 45 -3.61770818E+003 -2.14719063E+000 1.52731990E-005 109.65 <-- SCF 46 -3.61770818E+003 -2.14819871E+000 -1.89140273E-006 111.43 <-- SCF 47 -3.61770823E+003 -2.14703454E+000 1.66823541E-005 113.19 <-- SCF 48 -3.61770823E+003 -2.14707556E+000 4.87811863E-007 114.89 <-- SCF 49 -3.61770823E+003 -2.14635774E+000 7.03139981E-007 116.47 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -3617.597677848 eV Final free energy (E-TS) = -3617.708231725 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -3617.652954786 eV Writing analysis data to piaohexiang0413_1636_600.castep_bin Writing model to piaohexiang0413_1636_600.check ***************************** Symmetrised Forces ***************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * Al 1 0.00000 (mixed) 0.00000 (mixed) 0.01765 (mixed) * * Ti 1 0.00000 0.00000 0.03110 * * Cr 1 0.00000 (mixed) 0.00000 (mixed) 0.01765 (mixed) * * Fe 1 0.00000 (mixed) 0.00000 (mixed) -0.05971 (mixed) * * Ni 1 0.00000 (mixed) 0.00000 (mixed) -0.05971 (mixed) * * * ****************************************************************************** Writing analysis data to piaohexiang0413_1636_600.castep_bin Writing model to piaohexiang0413_1636_600.check A BibTeX formatted list of references used in this run has been written to piaohexiang0413_1636_600.bib Initialisation time = 2.23 s Calculation time = 116.69 s Finalisation time = 0.72 s Total time = 119.64 s Overall parallel efficiency rating: Good (72%) Data was distributed by:- G-vector (5-way); efficiency rating: Good (77%) k-point (2-way); efficiency rating: Excellent (90%) Parallel notes: 1) Calculation only took 119.0 s, so efficiency estimates may be inaccurate. 提示計(jì)算成功，但是算不出來 |
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