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xiaohunhun木蟲 (著名寫手)
珊瑚島混混,小元家老末
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【求助】50金幣求助,金屬間界面和金屬氧化物間界面模型怎么建立?
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第一性原理 | 田凱 |

木蟲 (正式寫手)
木蟲 (著名寫手)
葉落鷹飛

木蟲 (著名寫手)
葉落鷹飛

木蟲 (正式寫手)
木蟲 (正式寫手)
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我是采用如下方法建模的,不知是否是正確的。 1.先import金屬和化合物的完整晶格。 2.采用castep calculation對兩種晶格進(jìn)行幾何優(yōu)化。 3.對兩種優(yōu)化后的晶格進(jìn)行cleave(厚度約10埃左右),取得特定晶面指數(shù)的表面。 4.對兩種表面分別用spercell建立超晶格(U,V各10埃左右)。 5.使用build layers建立兩種表面形成的界面,并對除界面上下兩層(共四層)原子之外的其它所有原子固定。問題一:此時打開castep calculation,發(fā)現(xiàn)run按鈕是灰色的,不可用,難道此時建立的界面不能進(jìn)行運算嗎? 6.看到論壇中有前輩指點說需要加入真空層,又用build crystal對上述界面加入了10埃真空層。 7.此時,對所建模型運行castep calculation的幾何優(yōu)化,選coarse,點選optimize cell,運行約二十分鐘后提示failed。 |
木蟲 (正式寫手)
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這是運行failed之后的castep文件中的信息,請大家?guī)兔纯词窃趺椿厥,僅僅是因為我在單機(jī)上運行,內(nèi)存不夠,還是有其它建模和計算參數(shù)配置方面的問題。 多謝了。 +-------------------------------------------------+ | | | 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 4.3 | | 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 | | | | Copyright (c) 2000 - 2008 | | | | 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 win32 on Mar 27 2008 License checkout of MS_castep successful Pseudo atomic calculation performed for C 2s2 2p2 Converged in 17 iterations to a total energy of -145.6453 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 29 iterations to a total energy of -1594.9314 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 : Layer.check type of calculation : geometry optimization stress calculation : on density difference calculation : off electron localisation func (ELF) calculation : 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 (140448203) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** basis set accuracy : COARSE plane wave basis set cut-off : 250.0000 eV size of standard grid : 1.7500 finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 720.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 360.0 number of down spins : 360.0 treating system as non-spin-polarized number of bands : 433 ********************* 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-04 eV eigen-energy convergence tolerance : 0.1000E-05 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 : 0.1000E-06 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 : 500.0 GPa estimated line minimiser tolerance : 0.4000 total energy convergence tolerance : 0.5000E-04 eV/atom max ionic |force| tolerance : 0.1000 eV/A max ionic |displacement| tolerance : 0.5000E-02 A max |stress component| tolerance : 0.2000 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* |
木蟲 (正式寫手)
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一次沒粘貼完,這是后辦部分 ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 8.0468147 -4.6458307 0.0000000 0.7808289 0.0000000 0.0000000 0.0000000 9.2916613 0.0000000 0.3904144 0.6762176 0.0000000 0.0000000 0.0000000 28.8632590 0.0000000 0.0000000 0.2176880 Lattice parameters(A) Cell Angles a = 9.291661 alpha = 90.000000 b = 9.291661 beta = 90.000000 c = 28.863259 gamma = 120.000000 Current cell volume = 2158.056147 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 72 Total number of species in cell = 2 Max number of any one species = 54 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x C 1 0.000000 0.000000 0.478308 x x C 2 0.111111 0.888889 0.390692 x x C 3 0.333333 0.000000 0.478308 x x C 4 0.444444 0.888889 0.390692 x x C 5 0.666667 0.000000 0.478308 x x C 6 0.777778 0.888889 0.390692 x x C 7 0.000000 0.666667 0.478308 x x C 8 0.111111 0.555556 0.390692 x x C 9 0.333333 0.666667 0.478308 x x C 10 0.444444 0.555556 0.390692 x x C 11 0.666667 0.666667 0.478308 x x C 12 0.777778 0.555556 0.390692 x x C 13 0.000000 0.333333 0.478308 x x C 14 0.111111 0.222222 0.390692 x x C 15 0.333333 0.333333 0.478308 x x C 16 0.444444 0.222222 0.390692 x x C 17 0.666667 0.333333 0.478308 x x C 18 0.777778 0.222222 0.390692 x x Ti 1 0.111111 0.111111 0.000000 x x Ti 2 0.111111 0.111111 0.163350 x x Ti 3 0.222222 0.222222 0.081675 x x Ti 4 0.222222 0.222222 0.245025 x x Ti 5 0.444444 0.111111 0.000000 x x Ti 6 0.444444 0.111111 0.163350 x x Ti 7 0.555556 0.222222 0.081675 x x Ti 8 0.555556 0.222222 0.245025 x x Ti 9 0.777778 0.111111 0.000000 x x Ti 10 0.777778 0.111111 0.163350 x x Ti 11 0.888889 0.222222 0.081675 x x Ti 12 0.888889 0.222222 0.245025 x x Ti 13 0.111111 0.444444 0.000000 x x Ti 14 0.111111 0.444444 0.163350 x x Ti 15 0.222222 0.555556 0.081675 x x Ti 16 0.222222 0.555556 0.245025 x x Ti 17 0.444444 0.444444 0.000000 x x Ti 18 0.444444 0.444444 0.163350 x x Ti 19 0.555556 0.555556 0.081675 x x Ti 20 0.555556 0.555556 0.245025 x x Ti 21 0.777778 0.444444 0.000000 x x Ti 22 0.777778 0.444444 0.163350 x x Ti 23 0.888889 0.555556 0.081675 x x Ti 24 0.888889 0.555556 0.245025 x x Ti 25 0.111111 0.777778 0.000000 x x Ti 26 0.111111 0.777778 0.163350 x x Ti 27 0.222222 0.888889 0.081675 x x Ti 28 0.222222 0.888889 0.245025 x x Ti 29 0.444444 0.777778 0.000000 x x Ti 30 0.444444 0.777778 0.163350 x x Ti 31 0.555556 0.888889 0.081675 x x Ti 32 0.555556 0.888889 0.245025 x x Ti 33 0.777778 0.777778 0.000000 x x Ti 34 0.777778 0.777778 0.163350 x x Ti 35 0.888889 0.888889 0.081675 x x Ti 36 0.888889 0.888889 0.245025 x x Ti 37 0.000000 1.000000 0.346884 x x Ti 38 0.222222 0.777778 0.434500 x x Ti 39 0.333333 1.000000 0.346884 x x Ti 40 0.555556 0.777778 0.434500 x x Ti 41 0.666667 1.000000 0.346884 x x Ti 42 0.888889 0.777778 0.434500 x x Ti 43 0.000000 0.666667 0.346884 x x Ti 44 0.222222 0.444444 0.434500 x x Ti 45 0.333333 0.666667 0.346884 x x Ti 46 0.555556 0.444444 0.434500 x x Ti 47 0.666667 0.666667 0.346884 x x Ti 48 0.888889 0.444444 0.434500 x x Ti 49 0.000000 0.333333 0.346884 x x Ti 50 0.222222 0.111111 0.434500 x x Ti 51 0.333333 0.333333 0.346884 x x Ti 52 0.555556 0.111111 0.434500 x x Ti 53 0.666667 0.333333 0.346884 x x Ti 54 0.888889 0.111111 0.434500 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU C 12.0109997 Ti 47.9000015 Electric Quadrupole Moment (Barn) C 1.0000000 No Isotope Defined Ti 0.2900000 Isotope 47 Files used for pseudopotentials: C C_00PBE.usp Ti Ti_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 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 680.4 MB 431.8 MB | | Electronic energy minimisation requirements 603.5 MB 256.1 MB | | ----------------------------- | | Approx. total storage required per node 1283.9 MB 687.9 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 240.000eV. Out of RAM for wvfn_temp in nlpot_apply_nkns Current trace stack: ly_H_wv electronic_minimisation calculate_fnlpot_apply_nkns electronic_apply_H_recip_wv electronic_appinite_basis_corr check_elec_ground_state castep |
木蟲 (著名寫手)
珊瑚島混混,小元家老末

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