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wenxuan5788金虫 (正式写手)
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[求助]CASTEP出错，请高手指教
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Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file 这是CASTEP显示的错误信息，我不知道什么意思？请高手指点一下。谢谢 |
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wenxuan5788
金虫 (正式写手)
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2楼2008-12-20 18:41:10
wenxuan5788
金虫 (正式写手)
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这是castep计算结果，麻烦高手指点，不胜感激。 License checkout of MS_castep successful Number of licenses checked out 8 Warning in parameters_read: number of up-spin electrons is not equal to the number of down-spins but spin_polarized=false - consider setting spin_polarized=true. Pseudo atomic calculation performed for O 2s2 2p4 Converged in 29 iterations to a total energy of -431.056587 eV Pseudo atomic calculation performed for Mo 4s2 4p6 4d5 5s1 Converged in 48 iterations to a total energy of -1925.831926 eV Pseudo atomic calculation performed for La 5s2 5p6 5d1 6s2 Converged in 40 iterations to a total energy of -862.174649 eV Pseudo atomic calculation performed for Gd 4f7 5s2 5p6 5d1 6s2 Converged in 38 iterations to a total energy of -3026.438975 eV Calculation parallelised over 8 nodes. K-points are distributed over 4 groups, each containing 2 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : 125.check type of calculation : single point energy stress calculation : off density difference calculation : off unlimited duration calculation timing information : on 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 wavefunctions paging : none random number generator seed : randomised (165424027) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 650.0000 eV size of standard grid : 1.7500 size of fine grid : 22.8577 1/A finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 423 net charge of system : 0 net spin of system : +1 number of up spins : 212 number of down spins : 211 treating system as non-spin-polarized number of bands : 216 ********************* 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 : 0.4815E-06 eV 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 : 0.4815E-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 : 650.0 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 10.3009900 0.0000000 0.0000000 0.6099594 0.0000000 0.0000000 0.0000000 10.3009900 0.0000000 0.0000000 0.6099594 0.0000000 0.0000000 0.0000000 7.2850000 0.0000000 0.0000000 0.8624825 Lattice parameters(A) Cell Angles a = 10.300990 alpha = 90.000000 b = 10.300990 beta = 90.000000 c = 7.285000 gamma = 90.000000 Current cell volume = 773.014227 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 52 Total number of species in cell = 4 Max number of any one species = 36 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.250038 0.911094 0.712221 x x O 2 0.759638 0.418050 0.696904 x x O 3 0.584013 0.748925 0.297402 x x O 4 0.084178 0.250267 0.296014 x x O 5 0.679940 0.994065 0.791270 x x O 6 0.178855 0.500652 0.790237 x x O 7 0.497976 0.278443 0.141476 x x O 8 1.006226 0.774577 0.136135 x x O 9 0.270652 0.244709 0.941491 x x O 10 0.763226 0.740858 0.951157 x x O 11 0.131629 0.144490 0.662488 x x O 12 0.633373 0.646051 0.661700 x x O 13 0.191075 1.002544 0.039947 x x O 14 0.690369 0.492170 0.032905 x x O 15 0.429893 0.084126 0.774402 x x O 16 0.931891 0.593310 0.786543 x x O 17 0.335076 0.135679 0.378040 x x O 18 0.833817 0.637429 0.371071 x x O 19 0.585145 0.016574 0.322948 x x O 20 0.085051 0.516551 0.325491 x x O 21 0.572179 0.266037 0.508306 x x O 22 0.068610 0.761536 0.516174 x x O 23 0.857230 0.167024 0.616935 x x O 24 0.361881 0.664016 0.605929 x x O 25 0.817580 0.899719 0.470102 x x O 26 0.318157 0.396766 0.472447 x x O 27 0.956310 0.931781 0.810110 x x O 28 0.456918 0.439761 0.814444 x x O 29 0.262622 0.701085 0.041366 x x O 30 0.761470 0.191007 0.055206 x x O 31 0.344977 0.859744 0.334292 x x O 32 0.845854 0.361019 0.331991 x x O 33 0.430823 0.565897 0.216155 x x O 34 0.934956 0.065648 0.220515 x x O 35 0.492913 0.832598 0.973262 x x O 36 0.990062 0.330585 0.969937 x x Mo 1 0.250080 0.083030 0.833000 x x Mo 2 0.750230 0.583180 0.833000 x x Mo 3 0.417130 0.749920 0.167000 x x Mo 4 0.917280 0.250080 0.167000 x x Mo 5 0.833250 0.000000 0.667000 x x Mo 6 0.333400 0.500150 0.667000 x x Mo 7 0.500150 0.167050 0.333000 x x Mo 8 0.000300 0.667200 0.333000 x x La 1 0.151250 0.000000 0.348000 x x La 2 0.651400 0.500150 0.348000 x x La 3 0.500150 0.848750 0.651200 x x La 4 0.000300 0.348910 0.651200 x x La 5 0.750230 0.901170 0.151200 x x La 6 0.250380 0.401320 0.151200 x x La 7 0.598980 0.250080 0.848800 x x Gd 1 0.099130 0.750230 0.848800 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Mo 95.9400024 La 138.9049988 Gd 157.2500000 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Mo 0.0220000 Isotope 95 La 1.0000000 No Isotope Defined Gd 1.0000000 No Isotope Defined Files used for pseudopotentials: O O_00.usp Mo Mo_00.usp La La_00.usp Gd Gd_00.usp ------------------------------- k-Points For BZ Sampling ------------------------------- Number of kpoints used = 4 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.250000 0.250000 0.250000 0.2500000 + + 2 0.250000 0.250000 -0.250000 0.2500000 + + 3 0.250000 -0.250000 0.250000 0.2500000 + + 4 0.250000 -0.250000 -0.250000 0.2500000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell Centre of mass is NOT constrained There are no ionic constraints specified or generated for this cell 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 Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file |
3楼2008-12-21 13:09:36
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