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cdmc木虫 (正式写手)
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[交流]
【求助】为什么我按照教程操作都会计算失败？
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刚装了MS4.2, 初学。按照李明宪老师的教程操作计算NaCl的能带，结果如下 难道是license的问题吗？ task : BandStructure continuation : default spin_polarized : false bs_nextra_bands : 12 opt_strategy : Memory page_wvfns : -1 bs_eigenvalue_tol : 1.000000000000000e-005 calculate_stress : false popn_calculate : false calculate_densdiff : false pdos_calculate_weights : true num_dump_cycles : 0 [ Last edited by freshgirl on 2009-6-25 at 17:19 ] |
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cdmc
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fegg7502(金币+1,VIP+0):鼓励讨论
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正是因为选了没有结果才奇怪。非常感谢两位的帮助。 这是我的3D Atomistic.castp文件的内容，不知道能不能分析出什么原因啊？ +-------------------------------------------------+ | | | 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 4.2 | | 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 - 2007 | | | | 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 MS Windows on Jul 24 2007 License checkout of MS_castep successful Pseudo atomic calculation performed for Na 2s2 2p6 3s1 Converged in 20 iterations to a total energy of -1302.0545 eV Pseudo atomic calculation performed for Cl 3s2 3p5 Converged in 19 iterations to a total energy of -406.0278 eV Calculation parallelised over 2 nodes. K-points are distributed over 2 groups, each containing 1 nodes. ************************************ 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 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 (220524000) 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 : MEDIUM plane wave basis set cut-off : 330.0000 eV size of standard grid : 1.7500 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 16.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 8.000 number of down spins : 8.000 treating system as non-spin-polarized number of bands : 8 ********************* Electronic Minimization Parameters ********************** Method: Treating system as non-metallic, 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 : 0.5000E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 ************************** 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 ******************************************************************************* |
9楼2008-12-01 19:41:33
cdmc
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2楼2008-11-29 10:18:57
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3楼2008-11-29 10:59:17
cdmc
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4楼2008-11-29 20:35:08
