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飄在空中的雨金蟲 (小有名氣)
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[求助]
castep 緊急求助 錯(cuò)誤信息為什么
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我做摻雜tio2，先做金紅石相tio2。 直接導(dǎo)入結(jié)構(gòu)，建立晶胞，然后幾何優(yōu)化，提示成功。再摻雜Sn到ti 的位置上， 然后幾何優(yōu)化也提示成功�？墒菍n 摻雜到o 的位置上，計(jì)算了四天多，曲線也沒有要收斂的意思，我就結(jié)束了計(jì)算。 然后計(jì)算純金紅石tio2的能帶結(jié)構(gòu)，態(tài)密度：都失敗。銳鈦礦tio2 的任何計(jì)算（幾何優(yōu)化。態(tài)密度）都失敗。都是一提交任務(wù)，沒幾分鐘就失敗了。 一提交任務(wù)，就提示：the job has failed. download any results generated so far? errors occurred during on job complete processing log 文件的錯(cuò)誤提示為：error on job complete . failed to import document from E:/(保存路徑） 所有錯(cuò)誤信息是一樣的。以銳鈦礦 tio2 的結(jié)構(gòu)優(yōu)化為例，錯(cuò)誤信息為： Job started on host 20110222-1747 at Thu May 5 11:26:10 2011 +-------------------------------------------------+ | | | 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 O 2s2 2p4 Converged in 25 iterations to a total energy of -429.5309 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 34 iterations to a total energy of -1596.1593 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 : TiO2_anatase.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 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 (112610984) 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 ***************************** basis set accuracy : FINE plane wave basis set cut-off : 340.0000 eV size of standard grid : 1.7500 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 : 768.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 384.0 number of down spins : 384.0 treating system as non-spin-polarized number of bands : 461 ********************* 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 : 0.2082E-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 : 0.2082E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 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 : 100 estimated bulk modulus : 25.00 GPa estimated 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) 7.5520000 0.0000000 0.0000000 0.8319896 0.0000000 0.0000000 0.0000000 7.5520000 0.0000000 0.0000000 0.8319896 0.0000000 0.0000000 0.0000000 18.9720000 0.0000000 0.0000000 0.3311820 Lattice parameters(A) Cell Angles a = 7.552000 alpha = 90.000000 b = 7.552000 beta = 90.000000 c = 18.972000 gamma = 90.000000 Current cell volume = 1082.024460 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 96 Total number of species in cell = 2 Max number of any one species = 64 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.000000 0.000000 0.104000 x x O 2 0.250000 0.250000 0.354000 x x O 3 0.000000 0.250000 0.229000 x x O 4 0.250000 0.000000 0.479000 x x O 5 0.250000 0.000000 0.271000 x x O 6 0.000000 0.250000 0.021000 x x O 7 0.250000 0.250000 0.146000 x x O 8 0.000000 0.000000 0.396000 x x O 9 0.500000 0.000000 0.104000 x x O 10 0.750000 0.250000 0.354000 x x O 11 0.500000 0.250000 0.229000 x x O 12 0.750000 0.000000 0.479000 x x O 13 0.750000 0.000000 0.271000 x x O 14 0.500000 0.250000 0.021000 x x O 15 0.750000 0.250000 0.146000 x x O 16 0.500000 0.000000 0.396000 x x O 17 0.000000 0.500000 0.104000 x x O 18 0.250000 0.750000 0.354000 x x O 19 0.000000 0.750000 0.229000 x x O 20 0.250000 0.500000 0.479000 x x O 21 0.250000 0.500000 0.271000 x x O 22 0.000000 0.750000 0.021000 x x O 23 0.250000 0.750000 0.146000 x x O 24 0.000000 0.500000 0.396000 x x O 25 0.500000 0.500000 0.104000 x x O 26 0.750000 0.750000 0.354000 x x O 27 0.500000 0.750000 0.229000 x x O 28 0.750000 0.500000 0.479000 x x O 29 0.750000 0.500000 0.271000 x x O 30 0.500000 0.750000 0.021000 x x O 31 0.750000 0.750000 0.146000 x x O 32 0.500000 0.500000 0.396000 x x O 33 0.000000 0.000000 0.604000 x x O 34 0.250000 0.250000 0.854000 x x O 35 0.000000 0.250000 0.729000 x x O 36 0.250000 0.000000 0.979000 x x O 37 0.250000 0.000000 0.771000 x x O 38 0.000000 0.250000 0.521000 x x O 39 0.250000 0.250000 0.646000 x x O 40 0.000000 0.000000 0.896000 x x O 41 0.500000 0.000000 0.604000 x x O 42 0.750000 0.250000 0.854000 x x O 43 0.500000 0.250000 0.729000 x x O 44 0.750000 0.000000 0.979000 x x O 45 0.750000 0.000000 0.771000 x x O 46 0.500000 0.250000 0.521000 x x O 47 0.750000 0.250000 0.646000 x x O 48 0.500000 0.000000 0.896000 x x O 49 0.000000 0.500000 0.604000 x x O 50 0.250000 0.750000 0.854000 x x O 51 0.000000 0.750000 0.729000 x x O 52 0.250000 0.500000 0.979000 x x O 53 0.250000 0.500000 0.771000 x x O 54 0.000000 0.750000 0.521000 x x O 55 0.250000 0.750000 0.646000 x x O 56 0.000000 0.500000 0.896000 x x O 57 0.500000 0.500000 0.604000 x x O 58 0.750000 0.750000 0.854000 x x O 59 0.500000 0.750000 0.729000 x x O 60 0.750000 0.500000 0.979000 x x O 61 0.750000 0.500000 0.771000 x x O 62 0.500000 0.750000 0.521000 x x O 63 0.750000 0.750000 0.646000 x x O 64 0.500000 0.500000 0.896000 x x Ti 1 0.000000 0.000000 0.000000 x x Ti 2 0.250000 0.250000 0.250000 x x Ti 3 0.000000 0.250000 0.125000 x x Ti 4 0.250000 0.000000 0.375000 x x Ti 5 0.500000 0.000000 0.000000 x x Ti 6 0.750000 0.250000 0.250000 x x Ti 7 0.500000 0.250000 0.125000 x x Ti 8 0.750000 0.000000 0.375000 x x Ti 9 0.000000 0.500000 0.000000 x x Ti 10 0.250000 0.750000 0.250000 x x Ti 11 0.000000 0.750000 0.125000 x x Ti 12 0.250000 0.500000 0.375000 x x Ti 13 0.500000 0.500000 0.000000 x x Ti 14 0.750000 0.750000 0.250000 x x Ti 15 0.500000 0.750000 0.125000 x x Ti 16 0.750000 0.500000 0.375000 x x Ti 17 0.000000 0.000000 0.500000 x x Ti 18 0.250000 0.250000 0.750000 x x Ti 19 0.000000 0.250000 0.625000 x x Ti 20 0.250000 0.000000 0.875000 x x Ti 21 0.500000 0.000000 0.500000 x x Ti 22 0.750000 0.250000 0.750000 x x Ti 23 0.500000 0.250000 0.625000 x x Ti 24 0.750000 0.000000 0.875000 x x Ti 25 0.000000 0.500000 0.500000 x x Ti 26 0.250000 0.750000 0.750000 x x Ti 27 0.000000 0.750000 0.625000 x x Ti 28 0.250000 0.500000 0.875000 x x Ti 29 0.500000 0.500000 0.500000 x x Ti 30 0.750000 0.750000 0.750000 x x Ti 31 0.500000 0.750000 0.625000 x x Ti 32 0.750000 0.500000 0.875000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Ti 47.9000015 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Ti 0.3020000 Isotope 47 Files used for pseudopotentials: O O_00PBE.usp Ti Ti_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 3 3 1 Number of kpoints used = 5 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.333333 0.333333 0.000000 0.2222222 + + 2 0.333333 0.000000 0.000000 0.2222222 + + 3 0.333333 -0.333333 0.000000 0.2222222 + + 4 0.000000 0.333333 0.000000 0.2222222 + + 5 0.000000 0.000000 0.000000 0.1111111 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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 951.8 MB 255.3 MB | | Electronic energy minimisation requirements 874.4 MB 543.2 MB | | ----------------------------- | | Approx. total storage required per node 1826.2 MB 798.6 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 330.000eV. ************************************************************************ The memory required for this calculation exceeds machine capacity. Unable to continue. Run will be ABORTED. Suggestions: Check the run setup is reasonable; in particular cell dimensions, number of atoms, plane wave cutoff all affect memory consumption. Investigate the parameters "opt_strategy"/"opt_strategy_bias" and "page_wvfns" which may be used to reduce memory requirements. If the calculation is being run on a distributed memory computer consider increasing the number of processors. It may be necessary to run this calculation on another computer with more RAM or upgrade the physical RAM on the current system. ************************************************************************ Information for developers: ALLOCATE request failed for array "coeffs" in routine "wave_allocate_wv" Current trace stack: wave_allocate_wv calculate_finite_basis_corr check_elec_ground_state castep |
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Gubil
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