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[求助]
castep总是运算出错，哪位高手能帮忙解决一下呢？？
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Job started on host qyx-5636327b78b at Wed Jul 30 21:45:17 2008 +-------------------------------------------------+ | | | 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 23 iterations to a total energy of -428.3332 eV Pseudo atomic calculation performed for W 5s2 5p6 5d4 6s2 Converged in 28 iterations to a total energy of -1925.1153 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 : WO31__0_0_2___2_.check type of calculation : geometry optimization 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 wavefunctions paging : none random number generator seed : randomised (214525484) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Local Density Approximation Divergence correction : off DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** basis set accuracy : MEDIUM plane wave basis set cut-off : 300.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 408.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 204.0 number of down spins : 204.0 treating system as non-spin-polarized number of bands : 204 ********************* 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. : 0.1000E-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 ************************** 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 ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 30.2863636 0.0000000 -0.7380797 0.2073361 0.0000000 -0.0050528 0.0000000 26.6865950 0.0000000 0.0000000 0.2354435 0.0000000 0.1734615 0.0000000 7.1178178 0.0214996 0.0000000 0.8822165 Lattice parameters(A) Cell Angles a = 30.295356 alpha = 90.000000 b = 26.686595 beta = 90.000000 c = 7.119931 gamma = 90.000000 Current cell volume = 5756.321084 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 52 Total number of species in cell = 2 Max number of any one species = 40 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.463795 0.447223 0.272200 x x O 2 0.389255 0.388672 0.194720 x x O 3 0.411544 0.388756 0.790070 x x O 4 0.393001 0.443686 0.499161 x x O 5 0.334486 0.447053 0.788008 x x O 6 0.510012 0.392648 0.695559 x x O 7 0.540787 0.392564 0.289231 x x O 8 0.514173 0.459996 0.999625 x x O 9 0.713795 0.447223 0.272200 x x O 10 0.639255 0.388672 0.194720 x x O 11 0.661544 0.388756 0.790070 x x O 12 0.643001 0.443686 0.499161 x x O 13 0.584486 0.447053 0.788008 x x O 14 0.338993 0.478003 0.211992 x x O 15 0.338927 0.590959 0.226961 x x O 16 0.588993 0.478003 0.211992 x x O 17 0.588927 0.590959 0.226961 x x O 18 0.413467 0.532408 0.304441 x x O 19 0.382692 0.532492 0.710769 x x O 20 0.409306 0.465060 0.000375 x x O 21 0.409721 0.587422 0.000000 x x O 22 0.463729 0.621739 0.287169 x x O 23 0.393416 0.608796 0.498786 x x O 24 0.334552 0.621569 0.773039 x x O 25 0.513758 0.625106 1.000000 x x O 26 0.459750 0.590789 0.712831 x x O 27 0.459684 0.477833 0.727800 x x O 28 0.534224 0.536384 0.805280 x x O 29 0.511935 0.536300 0.209930 x x O 30 0.530063 0.603732 0.501214 x x O 31 0.530478 0.481370 0.500839 x x O 32 0.663467 0.532408 0.304441 x x O 33 0.632692 0.532492 0.710769 x x O 34 0.659306 0.465060 0.000375 x x O 35 0.659721 0.587422 0.000000 x x O 36 0.713729 0.621739 0.287169 x x O 37 0.643416 0.608796 0.498786 x x O 38 0.584552 0.621569 0.773039 x x O 39 0.709750 0.590789 0.712831 x x O 40 0.709684 0.477833 0.727800 x x W 1 0.527715 0.453452 0.742351 x x W 2 0.521387 0.453444 0.256662 x x W 3 0.395764 0.471604 0.257649 x x W 4 0.402092 0.471612 0.743338 x x W 5 0.406958 0.615340 0.241512 x x W 6 0.392144 0.615348 0.757501 x x W 7 0.516521 0.597188 0.758488 x x W 8 0.531335 0.597180 0.242499 x x W 9 0.645764 0.471604 0.257649 x x W 10 0.652092 0.471612 0.743338 x x W 11 0.656958 0.615340 0.241512 x x W 12 0.642144 0.615348 0.757501 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 W 183.8500061 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 W 1.0000000 No Isotope Defined Files used for pseudopotentials: O O_00.usp W W_00.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 5 Number of kpoints used = 3 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.000000 0.000000 0.400000 0.4000000 + + 2 0.000000 0.000000 0.200000 0.4000000 + + 3 0.000000 0.000000 0.000000 0.2000000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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= 6 Cell constraints are: 0 0 0 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 1376.8 MB 1183.5 MB | | Electronic energy minimisation requirements 1135.6 MB 635.0 MB | | ----------------------------- | | Approx. total storage required per node 2512.5 MB 1818.5 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -3.38294986E+004 184.84 <-- SCF 1 -3.88593196E+004 9.67273276E+001 1141.41 <-- SCF 2 -4.06443826E+004 3.43281346E+001 1893.98 <-- SCF 3 -4.07539480E+004 2.10702661E+000 2671.84 <-- SCF ************************************************************************ 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 "wvfn_temp" in routine "nlpot_apply_nkns" Current trace stack: nlpot_apply_nkns electronic_apply_H_recip_wv electronic_apply_H_wv electronic_minimisation check_elec_ground_state castep 尤其是最后九行什么意思啊？？？ 我的计算机是4核8G内存的 |
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还有谁懂呢？恳请高手前来相助啊 
9楼2011-06-01 19:02:08
2楼2011-05-31 08:22:21
【答案】应助回帖
★
lixiao85(金币+5): 我曾经建立过一个比这个超晶胞还大的体系，运行了86步出问题了，我想可能是参数的问题，可是那次K点选取的是1*1*2，还是出现问题了，纠结啊 2011-05-31 09:19:54
franch(金币+1): 谢谢回帖交流 2011-05-31 09:33:43
lixiao85(金币+5): 我曾经建立过一个比这个超晶胞还大的体系，运行了86步出问题了，我想可能是参数的问题，可是那次K点选取的是1*1*2，还是出现问题了，纠结啊 2011-05-31 09:19:54
franch(金币+1): 谢谢回帖交流 2011-05-31 09:33:43
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The memory required for this calculation exceeds machine capacity. Unable to continue. Run will be ABORTED. 估计是内存不够，建议将K点取小些，或者建的超晶胞小些！虽然8G够多，但是估计还是内存的问题！希望对你有用！  |
3楼2011-05-31 09:08:53
4楼2011-05-31 09:35:19