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dxiao1028木虫 (小有名气)
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[求助]
大家看看我这个castep优化出什么问题了
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RT，我是做ZnO的Cr掺杂，请大家帮我看看是怎么回事，谢谢。 我是先优化的结构成功了，接着算性质的时候没有出现complete的提示，XXX.castep具体内容如下： +-------------------------------------------------+ | | | 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 5.5 | | 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, J. Gale, D. Jochym | | | | Copyright (c) 2000 - 2010 | | | | 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 Sep 22 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for O 2s2 2p4 Converged in 23 iterations to a total energy of -429.5634 eV Pseudo atomic calculation performed for Cr 3s2 3p6 3d5 4s1 Converged in 57 iterations to a total energy of -2457.5701 eV Pseudo atomic calculation performed for Zn 3d10 4s2 Converged in 39 iterations to a total energy of -1708.1196 eV Calculation parallelised over 12 nodes. K-points are distributed over 2 groups, each containing 6 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : ZnO-Cr.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 output entropy unit : J/mol/K wavefunctions paging : none random number generator seed : randomised (171809664) 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 : 380.0000 eV size of standard grid : 1.5000 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 : 290.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 145.0 number of down spins : 145.0 treating system as non-spin-polarized number of bands : 175 ********************* 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 : 0.3657E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 600 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.2000 eV Fermi energy convergence tolerance : 0.3657E-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 : 380.0 eV charge density mixing g-vector : 1.500 1/A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 5.6279007 -3.2492700 0.0000000 1.1164350 0.0000000 0.0000000 0.0000000 6.4985400 0.0000000 0.5582175 0.9668611 0.0000000 0.0000000 0.0000000 10.4108800 0.0000000 0.0000000 0.6035211 Lattice parameters(A) Cell Angles a = 6.498540 alpha = 90.000000 b = 6.498540 beta = 90.000000 c = 10.410880 gamma = 120.000000 Current cell volume = 380.758553 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 32 Total number of species in cell = 3 Max number of any one species = 16 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.179492 0.347665 0.188015 x x O 2 0.330330 0.170530 0.448252 x x O 3 0.671160 0.328840 0.187292 x x O 4 0.830885 0.169116 0.447841 x x O 5 0.174002 0.825998 0.190534 x x O 6 0.329974 0.670026 0.420659 x x O 7 0.652335 0.820508 0.188015 x x O 8 0.829469 0.669670 0.448252 x x O 9 0.171080 0.331318 0.692453 x x O 10 0.330062 0.168746 0.937560 x x O 11 0.670163 0.329837 0.694379 x x O 12 0.831345 0.168655 0.936984 x x O 13 0.170683 0.829317 0.692621 x x O 14 0.330466 0.669535 0.937499 x x O 15 0.668681 0.828920 0.692453 x x O 16 0.831254 0.669939 0.937560 x x Cr 1 0.333743 0.666257 0.240562 x x Zn 1 0.162259 0.336255 -0.008388 x x Zn 2 0.343062 0.167309 0.261840 x x Zn 3 0.662913 0.337088 -0.006573 x x Zn 4 0.838618 0.161383 0.261244 x x Zn 5 0.162511 0.837489 -0.007836 x x Zn 6 0.663745 0.837741 -0.008388 x x Zn 7 0.832690 0.656938 0.261840 x x Zn 8 0.164486 0.341608 0.506952 x x Zn 9 0.338077 0.162138 0.749117 x x Zn 10 0.662530 0.337470 0.508481 x x Zn 11 0.838068 0.161932 0.748622 x x Zn 12 0.161780 0.838219 0.507219 x x Zn 13 0.337885 0.662115 0.749671 x x Zn 14 0.658392 0.835514 0.506951 x x Zn 15 0.837862 0.661923 0.749117 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Cr 51.9959984 Zn 65.3799973 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Cr -0.1500000 Isotope 53 Zn 0.1500000 Isotope 67 Files used for pseudopotentials: O O_00PBE.usp Cr Cr_00PBE.usp Zn Zn_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 2 2 1 Number of kpoints used = 2 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.250000 0.250000 0.000000 0.5000000 + + 2 0.250000 -0.250000 0.000000 0.5000000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 1: C1, 1, 1 Centre of mass is NOT constrained Number of cell constraints= 0 Cell constraints are: 1 2 3 4 5 6 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 43.4 MB 25.3 MB | | Electronic energy minimisation requirements 10.6 MB 2.9 MB | | ----------------------------- | | Approx. total storage required per node 53.9 MB 28.2 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 370.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -3.33636330E+004 5.55003271E+001 2.48 <-- SCF 1 -3.46547478E+004 4.77843992E+000 4.03473369E+001 6.61 <-- SCF 2 -3.51393714E+004 6.70543270E+000 1.51444900E+001 10.00 <-- SCF 3 -3.51457349E+004 6.67823825E+000 1.98858373E-001 12.75 <-- SCF 4 -3.52042818E+004 3.65578937E+000 1.82959132E+000 15.54 <-- SCF 5 -3.51132620E+004 5.96390707E+000 -2.84437041E+000 19.23 <-- SCF 6 -3.51134055E+004 5.94968095E+000 4.48503794E-003 22.62 <-- SCF 7 -3.51145603E+004 5.83281774E+000 3.60884459E-002 25.80 <-- SCF 8 -3.51145804E+004 5.94925608E+000 6.28071924E-004 29.03 <-- SCF 9 -3.51146021E+004 6.16140898E+000 6.78747252E-004 32.25 <-- SCF 10 -3.51145987E+004 6.08109109E+000 -1.07735901E-004 35.38 <-- SCF 11 -3.51146011E+004 6.11309671E+000 7.54560939E-005 38.77 <-- SCF 12 -3.51146016E+004 6.11177944E+000 1.68101185E-005 41.61 <-- SCF 13 -3.51146017E+004 6.11627752E+000 2.48764154E-006 43.91 <-- SCF 14 -3.51146017E+004 6.11937466E+000 5.46924176E-007 46.04 <-- SCF 15 -3.51146017E+004 6.11897932E+000 6.71402724E-008 47.92 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -35114.42866297 eV Final free energy (E-TS) = -35114.60174769 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -35114.51520533 eV Calculating total energy with cut-off of 375.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -3.51146019E+004 6.12218898E+000 49.72 <-- SCF 1 -3.51146370E+004 6.12207301E+000 1.09803810E-003 52.34 <-- SCF 2 -3.51146370E+004 6.12207297E+000 3.40577032E-007 54.48 <-- SCF 3 -3.51146370E+004 6.11627548E+000 5.09834710E-007 56.77 <-- SCF 4 -3.51146370E+004 6.12377735E+000 1.17595728E-007 58.87 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -35114.46377558 eV Final free energy (E-TS) = -35114.63702738 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -35114.55040148 eV Calculating total energy with cut-off of 380.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -3.51146366E+004 6.11155935E+000 62.04 <-- SCF 1 -3.51146652E+004 6.11147789E+000 8.93502641E-004 64.66 <-- SCF 2 -3.51146652E+004 6.11147786E+000 2.85771234E-007 66.71 <-- SCF 3 -3.51146653E+004 6.13324365E+000 3.02560904E-006 68.69 <-- SCF 4 -3.51146652E+004 6.11792973E+000 -3.64753311E-006 70.92 <-- SCF 5 -3.51146652E+004 6.11943251E+000 4.96086277E-007 72.81 <-- SCF 6 -3.51146652E+004 6.11957232E+000 1.70544993E-008 74.60 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -35114.49208856 eV Final free energy (E-TS) = -35114.66517007 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -35114.57862932 eV For future reference: finite basis dEtot/dlog(Ecut) = -2.337820eV Total energy corrected for finite basis set = -35114.663607 eV *********************** Forces *********************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * O 1 -0.00792 -0.00752 -0.00599 * * O 2 0.00525 -0.00349 -0.00151 * * O 3 0.00564 -0.00975 0.01299 * * O 4 0.00864 -0.01500 0.01679 * * O 5 0.00063 -0.00109 -0.02859 * * O 6 -0.00290 0.00500 -0.01180 * * O 7 0.01048 0.00310 -0.00600 * * O 8 0.00041 -0.00629 -0.00151 * * O 9 -0.00987 0.01395 0.00237 * * O 10 -0.00813 -0.00026 -0.01232 * * O 11 0.00203 -0.00353 -0.00384 * * O 12 -0.00126 0.00218 0.02336 * * O 13 0.00096 -0.00167 -0.01126 * * O 14 0.00331 -0.00574 0.00594 * * O 15 -0.00714 0.01552 0.00236 * * O 16 0.00428 0.00691 -0.01232 * * Cr 1 -0.00004 0.00006 -0.00301 * * Zn 1 0.00234 -0.00211 -0.00151 * * Zn 2 -0.01018 -0.00448 0.00742 * * Zn 3 -0.00379 0.00656 -0.00145 * * Zn 4 -0.00404 0.00697 0.01179 * * Zn 5 0.00164 -0.00284 -0.00255 * * Zn 6 0.00065 -0.00308 -0.00150 * * Zn 7 0.00898 0.00655 0.00741 * * Zn 8 0.00797 0.00301 0.00294 * * Zn 9 -0.00595 0.00207 -0.00867 * * Zn 10 0.00228 -0.00393 -0.00333 * * Zn 11 -0.00221 0.00384 0.02785 * * Zn 12 0.00492 -0.00852 -0.00524 * * Zn 13 -0.00161 0.00281 0.00686 * * Zn 14 -0.00658 -0.00540 0.00297 * * Zn 15 0.00119 0.00619 -0.00865 * * * ****************************************************** Writing model to ZnO-Cr.check Writing analysis data to ZnO-Cr.castep_bin Initialisation time = 0.64 s Calculation time = 76.46 s Finalisation time = 0.11 s Total time = 77.20 s |
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dxiao1028
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