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wangblackfir木虫 (正式写手)
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[求助]
优化完再算，谁能帮忙看看哪里出现错误了？
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This version was compiled for i686-windows-msvc2008 on Dec 08 2011 License checkout of MS_castep successful Pseudo atomic calculation performed for O 2s2 2p4 Converged in 24 iterations to a total energy of -428.3332 eV Pseudo atomic calculation performed for Al 3s2 3p1 Converged in 15 iterations to a total energy of -52.9880 eV Pseudo atomic calculation performed for Ca 3s2 3p6 4s2 Converged in 20 iterations to a total energy of -998.7132 eV Pseudo atomic calculation performed for Y 4s2 4p6 4d1 5s2 Converged in 23 iterations to a total energy of -1045.4247 eV Pseudo atomic calculation performed for Zr 4s2 4p6 4d2 5s2 Converged in 24 iterations to a total energy of -1274.6894 eV Calculation parallelised over 2 processes. Data is distributed by G-vector(2-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : 3D_Atomistic.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 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 (103943221) data distribution : optimal for this architecture optimization strategy : maximize speed(+++) *********************** Exchange-Correlation Parameters *********************** using functional : Local Density Approximation 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 : 300.0000 eV size of standard grid : 1.5000 size of fine gmax : 13.3104 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 544.0 net charge of system : 0.000 net spin of system : 2.000 number of up spins : 273.0 number of down spins : 271.0 treating system as spin-polarized number of bands : 341 ********************* 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 : 0.4692E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 number of fixed-spin iterations : 6 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.4692E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.1500 spin density mixing amplitude : 2.000 cut-off energy for mixing : 300.0 eV charge density mixing g-vector : 1.500 1/A spin density mixing g-vector : 1.500 1/A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) -6.8523412 6.8523412 6.8523412 0.0000000 0.4584700 0.4584700 6.8523412 -6.8523412 6.8523412 0.4584700 0.0000000 0.4584700 6.8523412 6.8523412 -6.8523412 0.4584700 0.4584700 0.0000000 Lattice parameters(A) Cell Angles a = 11.868603 alpha = 109.471221 b = 11.868603 beta = 109.471221 c = 11.868603 gamma = 109.471221 Current cell volume = 1286.995218 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 92 Total number of species in cell = 5 Max number of any one species = 48 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.200673 0.109980 0.005036 x x O 2 0.604944 1.195637 0.494964 x x O 3 0.895056 0.390020 0.590693 x x O 4 0.299327 0.304363 0.909307 x x O 5 0.005036 0.200673 0.109980 x x O 6 0.494964 0.604944 1.195637 x x O 7 0.590693 0.895056 0.390020 x x O 8 0.909307 0.299327 0.304363 x x O 9 0.109980 0.005036 0.200673 x x O 10 1.195637 0.494964 0.604944 x x O 11 0.390020 0.590693 0.895056 x x O 12 0.304363 0.909307 0.299327 x x O 13 0.304363 0.895056 1.005036 x x O 14 1.390020 1.299327 1.494964 x x O 15 1.195637 1.200673 0.590693 x x O 16 1.109980 0.604944 0.909307 x x O 17 0.604944 0.909307 1.109980 x x O 18 1.200673 0.590693 1.195637 x x O 19 1.299327 1.494964 1.390020 x x O 20 0.895056 1.005036 0.304363 x x O 21 0.590693 1.195637 1.200673 x x O 22 0.909307 1.109980 0.604944 x x O 23 1.005036 0.304363 0.895056 x x O 24 1.494964 1.390020 1.299327 x x O 25 -0.200673 -0.109980 -0.005036 x x O 26 0.395056 0.804363 0.505036 x x O 27 1.104944 0.609980 0.409307 x x O 28 0.700673 0.695637 1.090693 x x O 29 -0.005036 -0.200673 -0.109980 x x O 30 0.505036 0.395056 0.804363 x x O 31 0.409307 1.104944 0.609980 x x O 32 1.090693 0.700673 0.695637 x x O 33 -0.109980 -0.005036 -0.200673 x x O 34 0.804363 0.505036 0.395056 x x O 35 0.609980 0.409307 1.104944 x x O 36 0.695637 1.090693 0.700673 x x O 37 1.695637 1.104944 0.994964 x x O 38 0.609980 0.700673 0.505036 x x O 39 0.804363 0.799327 1.409307 x x O 40 0.890020 1.395056 1.090693 x x O 41 1.395056 1.090693 0.890020 x x O 42 0.799327 1.409307 0.804363 x x O 43 0.700673 0.505036 0.609980 x x O 44 1.104944 0.994964 1.695637 x x O 45 1.409307 0.804363 0.799327 x x O 46 1.090693 0.890020 1.395056 x x O 47 0.994964 1.695637 1.104944 x x O 48 0.505036 0.609980 0.700673 x x Al 1 0.750000 0.875000 0.125000 x x Al 2 1.250000 1.625000 0.375000 x x Al 3 0.125000 0.750000 0.875000 x x Al 4 0.375000 1.250000 1.625000 x x Al 5 0.875000 0.125000 0.750000 x x Al 6 1.625000 0.375000 1.250000 x x Al 7 -0.125000 0.250000 1.125000 x x Al 8 0.625000 0.750000 1.375000 x x Al 9 1.250000 1.125000 1.875000 x x Al 10 1.750000 0.375000 1.625000 x x Al 11 0.375000 1.625000 1.750000 x x Al 12 1.125000 1.875000 1.250000 x x Ca 1 0.250000 0.375000 0.125000 x x Ca 2 0.750000 1.125000 0.375000 x x Ca 3 0.125000 0.250000 0.375000 x x Ca 4 0.375000 0.750000 1.125000 x x Ca 5 0.375000 0.125000 0.250000 x x Ca 6 1.125000 0.375000 0.750000 x x Ca 7 -0.250000 -0.375000 -0.125000 x x Ca 8 0.250000 0.875000 0.625000 x x Ca 9 -0.125000 -0.250000 -0.375000 x x Ca 10 0.625000 0.250000 0.875000 x x Ca 11 -0.375000 -0.125000 -0.250000 x x Ca 12 0.875000 0.625000 0.250000 x x Y 1 0.250000 0.375000 0.125000 x x Y 2 0.750000 1.125000 0.375000 x x Y 3 0.125000 0.250000 0.375000 x x Y 4 0.375000 0.750000 1.125000 x x Y 5 0.375000 0.125000 0.250000 x x Y 6 1.125000 0.375000 0.750000 x x Y 7 -0.250000 -0.375000 -0.125000 x x Y 8 0.250000 0.875000 0.625000 x x Y 9 -0.125000 -0.250000 -0.375000 x x Y 10 0.625000 0.250000 0.875000 x x Y 11 -0.375000 -0.125000 -0.250000 x x Y 12 0.875000 0.625000 0.250000 x x Zr 1 0.000000 0.000000 0.000000 x x Zr 2 0.500000 1.000000 0.500000 x x Zr 3 1.000000 0.500000 0.500000 x x Zr 4 0.500000 0.500000 1.000000 x x Zr 5 0.500000 1.000000 1.000000 x x Zr 6 1.500000 1.500000 1.500000 x x Zr 7 1.000000 1.000000 0.500000 x x Zr 8 1.000000 0.500000 1.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Mixture Fractional coordinates of atoms Components Weights x x atoms u v w x x------------------------------------------------------------------x x 1 0.250000 0.375000 0.125000 Ca 0.666700 x x Y 0.333300 x x 2 0.750000 1.125000 0.375000 Ca 0.666700 x x Y 0.333300 x x 3 0.125000 0.250000 0.375000 Ca 0.666700 x x Y 0.333300 x x 4 0.375000 0.750000 1.125000 Ca 0.666700 x x Y 0.333300 x x 5 0.375000 0.125000 0.250000 Ca 0.666700 x x Y 0.333300 x x 6 1.125000 0.375000 0.750000 Ca 0.666700 x x Y 0.333300 x x 7 -0.250000 -0.375000 -0.125000 Ca 0.666700 x x Y 0.333300 x x 8 0.250000 0.875000 0.625000 Ca 0.666700 x x Y 0.333300 x x 9 -0.125000 -0.250000 -0.375000 Ca 0.666700 x x Y 0.333300 x x 10 0.625000 0.250000 0.875000 Ca 0.666700 x x Y 0.333300 x x 11 -0.375000 -0.125000 -0.250000 Ca 0.666700 x x Y 0.333300 x x 12 0.875000 0.625000 0.250000 Ca 0.666700 x x Y 0.333300 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Al 26.9820004 Ca 40.0800018 Y 88.9059982 Zr 91.2200012 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Al 0.1466000 Isotope 27 Ca -0.0408000 Isotope 43 Y -0.1250000 Isotope 90 Zr -0.1760000 Isotope 91 Files used for pseudopotentials: O O_00.usp Al Al_00.usp Ca Ca_00.usp Y Y_00.usp Zr Zr_00.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 1 Number of kpoints used = 1 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.000000 0.000000 0.000000 1.0000000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 48 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.304305E-14 ANG Point group of crystal = 32: Oh, m-3m, 4/m -3 2/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 578.6 MB 0.0 MB | | Electronic energy minimisation requirements 119.1 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per node 697.8 MB 0.0 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 -3.56660869E+004 0.00000000E+000 12.81 <-- SCF 1 -4.25274500E+004 4.99734752E+000 8.57670378E+001 94.22 <-- SCF 2 -4.44843462E+004 2.43317960E+000 2.44612032E+001 142.41 <-- SCF 3 -4.45491760E+004 2.24505642E+000 8.10372117E-001 192.75 <-- SCF 4 -4.44967623E+004 2.76864809E+000 -6.55171399E-001 262.00 <-- SCF 5 -4.44591334E+004 3.65001821E+000 -4.70361047E-001 330.99 <-- SCF 6 -4.44618856E+004 2.02523866E+000 3.44022274E-002 401.23 <-- SCF 7 -4.44604264E+004 2.16482349E+000 -1.82400466E-002 469.31 <-- SCF 8 -4.44594452E+004 2.28415271E+000 -1.22641432E-002 540.50 <-- SCF 9 -4.44588555E+004 2.44516192E+000 -7.37172760E-003 609.32 <-- SCF 10 -4.44583272E+004 2.47915107E+000 -6.60425339E-003 674.50 <-- SCF 11 -4.44584711E+004 2.50721063E+000 1.79875039E-003 738.12 <-- SCF 12 -4.44584783E+004 2.52003808E+000 8.99893466E-005 807.43 <-- SCF 13 -4.44584771E+004 2.53377499E+000 -1.49883383E-005 878.54 <-- SCF 14 -4.44584804E+004 2.53974769E+000 4.14730775E-005 949.05 <-- SCF 15 -4.44584818E+004 2.53971287E+000 1.82221542E-005 1007.00 <-- SCF 16 -4.44584798E+004 2.53876694E+000 -2.50190506E-005 1059.64 <-- SCF 17 -4.44584781E+004 2.53962029E+000 -2.17305889E-005 1114.78 <-- SCF 18 -4.44584754E+004 2.54060383E+000 -3.41934895E-005 1165.58 <-- SCF 19 -4.44584752E+004 2.54138979E+000 -1.42175877E-006 1212.72 <-- SCF 20 -4.44584748E+004 2.54149012E+000 -5.66767890E-006 1259.82 <-- SCF 21 -4.44584748E+004 2.54128820E+000 5.86125974E-007 1306.43 <-- SCF 22 -4.44584749E+004 2.54112948E+000 4.61043946E-007 1352.73 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = 0.795762E-03 2*Integrated |Spin Density| = 0.333784E-02 Final energy, E = -44458.47475931 eV Final free energy (E-TS) = -44458.47486888 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -44458.47481409 eV Writing model to 3D_Atomistic.check ***************************** Symmetrised Forces ***************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * O 1 0.98764 -0.64653 -0.27576 * * O 2 -0.98764 0.64653 -0.27576 * * O 3 -0.98764 -0.64653 0.27576 * * O 4 0.98764 0.64653 0.27576 * * O 5 -0.27576 0.98764 -0.64653 * * O 6 -0.27576 -0.98764 0.64653 * * O 7 0.27576 -0.98764 -0.64653 * * O 8 0.27576 0.98764 0.64653 * * O 9 -0.64653 -0.27576 0.98764 * * O 10 0.64653 -0.27576 -0.98764 * * O 11 -0.64653 0.27576 -0.98764 * * O 12 0.64653 0.27576 0.98764 * * O 13 -0.64653 0.98764 0.27576 * * O 14 0.64653 -0.98764 0.27576 * * O 15 -0.64653 -0.98764 -0.27576 * * O 16 0.64653 0.98764 -0.27576 * * O 17 0.98764 -0.27576 0.64653 * * O 18 -0.98764 -0.27576 -0.64653 * * O 19 -0.98764 0.27576 0.64653 * * O 20 0.98764 0.27576 -0.64653 * * O 21 -0.27576 -0.64653 -0.98764 * * O 22 -0.27576 0.64653 0.98764 * * O 23 0.27576 -0.64653 0.98764 * * O 24 0.27576 0.64653 -0.98764 * * O 25 -0.98764 0.64653 0.27576 * * O 26 0.98764 -0.64653 0.27576 * * O 27 0.98764 0.64653 -0.27576 * * O 28 -0.98764 -0.64653 -0.27576 * * O 29 0.27576 -0.98764 0.64653 * * O 30 0.27576 0.98764 -0.64653 * * O 31 -0.27576 0.98764 0.64653 * * O 32 -0.27576 -0.98764 -0.64653 * * O 33 0.64653 0.27576 -0.98764 * * O 34 -0.64653 0.27576 0.98764 * * O 35 0.64653 -0.27576 0.98764 * * O 36 -0.64653 -0.27576 -0.98764 * * O 37 0.64653 -0.98764 -0.27576 * * O 38 -0.64653 0.98764 -0.27576 * * O 39 0.64653 0.98764 0.27576 * * O 40 -0.64653 -0.98764 0.27576 * * O 41 -0.98764 0.27576 -0.64653 * * O 42 0.98764 0.27576 0.64653 * * O 43 0.98764 -0.27576 -0.64653 * * O 44 -0.98764 -0.27576 0.64653 * * O 45 0.27576 0.64653 0.98764 * * O 46 0.27576 -0.64653 -0.98764 * * O 47 -0.27576 0.64653 -0.98764 * * O 48 -0.27576 -0.64653 0.98764 * * Al 1 0.00000 0.00000 0.00000 * * Al 2 0.00000 0.00000 0.00000 * * Al 3 0.00000 0.00000 0.00000 * * Al 4 0.00000 0.00000 0.00000 * * Al 5 0.00000 0.00000 0.00000 * * Al 6 0.00000 0.00000 0.00000 * * Al 7 0.00000 0.00000 0.00000 * * Al 8 0.00000 0.00000 0.00000 * * Al 9 0.00000 0.00000 0.00000 * * Al 10 0.00000 0.00000 0.00000 * * Al 11 0.00000 0.00000 0.00000 * * Al 12 0.00000 0.00000 0.00000 * * Ca 1 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 2 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 3 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 4 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 5 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 6 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 7 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 8 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 9 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 10 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 11 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Ca 12 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 1 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 2 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 3 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 4 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 5 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 6 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 7 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 8 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 9 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 10 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 11 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Y 12 0.00000 (mixed) 0.00000 (mixed) 0.00000 (mixed) * * Zr 1 0.00000 0.00000 0.00000 * * Zr 2 0.00000 0.00000 0.00000 * * Zr 3 0.00000 0.00000 0.00000 * * Zr 4 0.00000 0.00000 0.00000 * * Zr 5 0.00000 0.00000 0.00000 * * Zr 6 0.00000 0.00000 0.00000 * * Zr 7 0.00000 0.00000 0.00000 * * Zr 8 0.00000 0.00000 0.00000 * * * ****************************************************************************** Writing model to 3D_Atomistic.check Writing analysis data to 3D_Atomistic.castep_bin A BibTeX formatted list of references used in this run has been written to 3D_Atomistic.bib Initialisation time = 4.46 s Calculation time = 1388.21 s Finalisation time = 0.55 s Total time = 1393.21 s |
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wangzhb2009
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感谢参与，应助指数 +1
liliangfang: 金币+1, 谢谢交流 2014-12-28 12:26:09
感谢参与，应助指数 +1
liliangfang: 金币+1, 谢谢交流 2014-12-28 12:26:09
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7楼2014-12-28 20:33:46
wangblackfir
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8楼2014-12-30 23:12:56