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[求助]
castep算出来的结果最后一步的能量是哪一个？急！
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Job started on host admin-PC at Wed May 16 09:59:32 2012 +-------------------------------------------------+ | | | 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 5.0 | | 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, | | E. McNellis, J. Meyer | | | | Copyright (c) 2000 - 2009 | | | | 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 i686-windows-msvc2008 on Oct 22 2009 License checkout of MS_castep successful Pseudo atomic calculation performed for Zn 3d10 4s2 Converged in 40 iterations to a total energy of -1708.2631 eV Pseudo atomic calculation performed for Se 4s2 4p4 Converged in 17 iterations to a total energy of -256.4822 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 : shanxinkuang.check type of calculation : single point energy 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 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 (95932805) 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 **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 500.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 48.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 24.00 number of down spins : 24.00 treating system as non-spin-polarized number of bands : 29 ********************* 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 : 0.4828E-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 : 0.4828E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 500.0 eV charge density mixing g-vector : 1.500 1/A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 0.0000000 2.8370000 2.8370000 -1.1073643 1.1073643 1.1073643 2.8370000 0.0000000 2.8370000 1.1073643 -1.1073643 1.1073643 2.8370000 2.8370000 0.0000000 1.1073643 1.1073643 -1.1073643 Lattice parameters(A) Cell Angles a = 4.012124 alpha = 60.000000 b = 4.012124 beta = 60.000000 c = 4.012124 gamma = 60.000000 Current cell volume = 45.667581 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 7 Total number of species in cell = 2 Max number of any one species = 6 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Zn 1 0.000000 0.000000 0.000000 x x Se 1 -24.500000 25.000000 25.000000 x x Se 2 25.000000 -24.500000 -25.500000 x x Se 3 25.000000 -24.500000 25.000000 x x Se 4 -25.500000 25.000000 -24.500000 x x Se 5 25.000000 25.000000 -24.500000 x x Se 6 -24.500000 -25.500000 25.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Zn 65.3799973 Se 78.9599991 Electric Quadrupole Moment (Barn) Zn 0.1500000 Isotope 67 Se 1.0000000 No Isotope Defined Files used for pseudopotentials: Zn Zn_00PBE.usp Se Se_00.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 6 Number of kpoints used = 28 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.416667 0.416667 0.416667 0.0092593 + + 2 0.416667 0.416667 0.250000 0.0277778 + + 3 0.416667 0.416667 0.083333 0.0277778 + + 4 0.416667 0.416667 -0.083333 0.0277778 + + 5 0.416667 0.416667 -0.250000 0.0277778 + + 6 0.416667 0.416667 -0.416667 0.0277778 + + 7 0.416667 0.250000 0.250000 0.0277778 + + 8 0.416667 0.250000 0.083333 0.0555556 + + 9 0.416667 0.250000 -0.083333 0.0555556 + + 10 0.416667 0.250000 -0.250000 0.0555556 + + 11 0.416667 0.250000 -0.416667 0.0555556 + + 12 0.416667 0.083333 0.083333 0.0277778 + + 13 0.416667 0.083333 -0.083333 0.0555556 + + 14 0.416667 0.083333 -0.250000 0.0555556 + + 15 0.416667 0.083333 -0.416667 0.0555556 + + 16 0.416667 -0.083333 -0.083333 0.0277778 + + 17 0.416667 -0.083333 -0.250000 0.0555556 + + 18 0.416667 -0.250000 -0.250000 0.0277778 + + 19 0.250000 0.250000 0.250000 0.0092593 + + 20 0.250000 0.250000 0.083333 0.0277778 + + 21 0.250000 0.250000 -0.083333 0.0277778 + + 22 0.250000 0.250000 -0.250000 0.0277778 + + 23 0.250000 0.083333 0.083333 0.0277778 + + 24 0.250000 0.083333 -0.083333 0.0555556 + + 25 0.250000 0.083333 -0.250000 0.0555556 + + 26 0.250000 -0.083333 -0.083333 0.0277778 + + 27 0.083333 0.083333 0.083333 0.0092593 + + 28 0.083333 0.083333 -0.083333 0.0277778 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 24 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.201581E-13 ANG Point group of crystal = 30: Td, -43m, -4 3 m 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 46.0 MB 31.1 MB | | Electronic energy minimisation requirements 19.5 MB 14.7 MB | | ----------------------------- | | Approx. total storage required per node 65.5 MB 45.8 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 -1.86060861E+003 5.05751308E+001 5.40 <-- SCF 1 -3.11780438E+003 1.51115831E+001 1.79599396E+002 17.35 <-- SCF 2 -3.16112214E+003 1.49997694E+001 6.18825203E+000 28.08 <-- SCF 3 -3.16140413E+003 1.49900207E+001 4.02843265E-002 38.05 <-- SCF 4 -3.16092915E+003 1.49552244E+001 -6.78541523E-002 51.51 <-- SCF 5 -3.16081532E+003 1.50022350E+001 -1.62618727E-002 65.22 <-- SCF 6 -3.16079382E+003 1.50222501E+001 -3.07127057E-003 78.83 <-- SCF 7 -3.16079340E+003 1.50206766E+001 -5.97823979E-005 93.21 <-- SCF 8 -3.16079337E+003 1.50212352E+001 -4.78616073E-006 103.63 <-- SCF 9 -3.16079337E+003 1.50212377E+001 -5.40348890E-008 112.85 <-- SCF 10 -3.16079337E+003 1.50212557E+001 6.70184076E-008 122.09 <-- SCF 11 -3.16079337E+003 1.50212495E+001 -1.22219188E-007 131.18 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -3160.779395815 eV Final free energy (E-TS) = -3160.793368345 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -3160.786382080 eV Writing model to shanxinkuang.check ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * Zn 1 0.00000 0.00000 0.00000 * * Se 1 0.00000 0.00000 0.00000 * * Se 2 0.00000 0.00000 0.00000 * * Se 3 0.00000 0.00000 0.00000 * * Se 4 0.00000 0.00000 0.00000 * * Se 5 0.00000 0.00000 0.00000 * * Se 6 0.00000 0.00000 0.00000 * * * ****************************************************** Writing model to shanxinkuang.check Writing analysis data to shanxinkuang.castep_bin Initialisation time = 0.98 s Calculation time = 136.47 s Finalisation time = 0.31 s Total time = 137.76 s ======================================================== 最后一步的能量是哪一个啊？ 急急急！ |
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2楼2012-05-16 10:53:07
谜样渣化君
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