| 查看: 3153 | 回复: 2 | ||
zhaozecheng金虫 (著名写手)
|
[求助]
MS优化总是失败，跪求大手看看是怎么一回事。已有2人参与
|
|
Error on Job Complete. Failed to import document from E:\MS\Untitled Files\Documents\FeB2-pnma-opt CASTEP GeomOpt\FeB2-pnma-opt CASTEP GeomOpt\FeB2-pnma-opt CASTEP GeomOpt\FeB2-pnma-opt CASTEP GeomOpt\FeB2-pnma-opt.xsd. - binary file with castep results not present. 下面是castep的输出文件: License checkout of MS_castep successful Info: number of up-spin electrons is equal to the number of down-spins and spin_polarized=true - consider setting spin_polarized=false. Pseudo atomic calculation performed for B 2s2 2p1 Converged in 15 iterations to a total energy of -70.4917 eV Pseudo atomic calculation performed for Fe 3d6 4s2 Converged in 33 iterations to a total energy of -855.8900 eV Calculation parallelised over 8 processes. Data is distributed by k-point(8-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : FeB2-pnma-opt.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 write BibTeX reference list : 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 output IR intensity unit : (D/A)**2/amu output dipole unit : D output efield unit : eV/A/e output entropy unit : J/mol/K wavefunctions paging : none random number generator seed : randomised (211443606) 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 <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 400.0000 eV size of standard grid : 1.7500 size of fine grid : 2.1000 size of fine gmax : 21.5173 1/A 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 : 448.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 224.0 number of down spins : 224.0 treating system as spin-polarized number of bands : 544 ********************* 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 : 500 number of fixed-spin iterations : 6 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 spin density mixing amplitude : 2.000 cut-off energy for mixing : 400.0 eV charge density mixing g-vector : 1.500 1/A spin 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 <frequency> : 1668. cm-1 geom line minimiser : on with line minimiser tolerance : 0.4000 with spin fully able to relax for all steps 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) 9.5618941 0.0000000 0.0000000 0.6571068 0.0000000 0.0000000 0.0000000 9.5559982 0.0000000 0.0000000 0.6575122 0.0000000 0.0000000 0.0000000 7.4175106 0.0000000 0.0000000 0.8470747 Lattice parameters(A) Cell Angles a = 9.561894 alpha = 90.000000 b = 9.555998 beta = 90.000000 c = 7.417511 gamma = 90.000000 Current cell volume = 677.763482 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 B 1 0.081058 0.034425 0.195976 x x B 2 0.168942 0.465575 0.445976 x x B 3 0.418942 0.284425 0.304024 x x B 4 0.331058 0.215575 0.054024 x x B 5 0.418942 0.465575 0.304024 x x B 6 0.331058 0.034425 0.054024 x x B 7 0.081058 0.215575 0.195976 x x B 8 0.168942 0.284425 0.445976 x x B 9 0.581058 0.034425 0.195976 x x B 10 0.668942 0.465575 0.445976 x x B 11 0.918942 0.284425 0.304024 x x B 12 0.831058 0.215575 0.054024 x x B 13 0.918942 0.465575 0.304024 x x B 14 0.831058 0.034425 0.054024 x x B 15 0.581058 0.215575 0.195976 x x B 16 0.668942 0.284425 0.445976 x x B 17 0.081058 0.534425 0.195976 x x B 18 0.168942 0.965575 0.445976 x x B 19 0.418942 0.784425 0.304024 x x B 20 0.331058 0.715575 0.054024 x x B 21 0.418942 0.965575 0.304024 x x B 22 0.331058 0.534425 0.054024 x x B 23 0.081058 0.715575 0.195976 x x B 24 0.168942 0.784425 0.445976 x x B 25 0.581058 0.534425 0.195976 x x B 26 0.668942 0.965575 0.445976 x x B 27 0.918942 0.784425 0.304024 x x B 28 0.831058 0.715575 0.054024 x x B 29 0.918942 0.965575 0.304024 x x B 30 0.831058 0.534425 0.054024 x x B 31 0.581058 0.715575 0.195976 x x B 32 0.668942 0.784425 0.445976 x x B 33 0.081058 0.034425 0.695976 x x B 34 0.168942 0.465575 0.945976 x x B 35 0.418942 0.284425 0.804024 x x B 36 0.331058 0.215575 0.554024 x x B 37 0.418942 0.465575 0.804024 x x B 38 0.331058 0.034425 0.554024 x x B 39 0.081058 0.215575 0.695976 x x B 40 0.168942 0.284425 0.945976 x x B 41 0.581058 0.034425 0.695976 x x B 42 0.668942 0.465575 0.945976 x x B 43 0.918942 0.284425 0.804024 x x B 44 0.831058 0.215575 0.554024 x x B 45 0.918942 0.465575 0.804024 x x B 46 0.831058 0.034425 0.554024 x x B 47 0.581058 0.215575 0.695976 x x B 48 0.668942 0.284425 0.945976 x x B 49 0.081058 0.534425 0.695976 x x B 50 0.168942 0.965575 0.945976 x x B 51 0.418942 0.784425 0.804024 x x B 52 0.331058 0.715575 0.554024 x x B 53 0.418942 0.965575 0.804024 x x B 54 0.331058 0.534425 0.554024 x x B 55 0.081058 0.715575 0.695976 x x B 56 0.168942 0.784425 0.945976 x x B 57 0.581058 0.534425 0.695976 x x B 58 0.668942 0.965575 0.945976 x x B 59 0.918942 0.784425 0.804024 x x B 60 0.831058 0.715575 0.554024 x x B 61 0.918942 0.965575 0.804024 x x B 62 0.831058 0.534425 0.554024 x x B 63 0.581058 0.715575 0.695976 x x B 64 0.668942 0.784425 0.945976 x x Fe 1 0.010098 0.125000 0.437707 x x Fe 2 0.239902 0.375000 0.187707 x x Fe 3 0.489902 0.375000 0.062293 x x Fe 4 0.260098 0.125000 0.312293 x x Fe 5 0.510098 0.125000 0.437707 x x Fe 6 0.739902 0.375000 0.187707 x x Fe 7 0.989902 0.375000 0.062293 x x Fe 8 0.760098 0.125000 0.312293 x x Fe 9 0.010098 0.625000 0.437707 x x Fe 10 0.239902 0.875000 0.187707 x x Fe 11 0.489902 0.875000 0.062293 x x Fe 12 0.260098 0.625000 0.312293 x x Fe 13 0.510098 0.625000 0.437707 x x Fe 14 0.739902 0.875000 0.187707 x x Fe 15 0.989902 0.875000 0.062293 x x Fe 16 0.760098 0.625000 0.312293 x x Fe 17 0.010098 0.125000 0.937707 x x Fe 18 0.239902 0.375000 0.687707 x x Fe 19 0.489902 0.375000 0.562293 x x Fe 20 0.260098 0.125000 0.812293 x x Fe 21 0.510098 0.125000 0.937707 x x Fe 22 0.739902 0.375000 0.687707 x x Fe 23 0.989902 0.375000 0.562293 x x Fe 24 0.760098 0.125000 0.812293 x x Fe 25 0.010098 0.625000 0.937707 x x Fe 26 0.239902 0.875000 0.687707 x x Fe 27 0.489902 0.875000 0.562293 x x Fe 28 0.260098 0.625000 0.812293 x x Fe 29 0.510098 0.625000 0.937707 x x Fe 30 0.739902 0.875000 0.687707 x x Fe 31 0.989902 0.875000 0.562293 x x Fe 32 0.760098 0.625000 0.812293 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU B 10.8100004 Fe 55.8470001 Electric Quadrupole Moment (Barn) B 0.0405900 Isotope 11 Fe 0.1600000 Isotope 57 Quantisation axis: 0.00000 0.00000 1.00000 Units for Hubbard U values are eV xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | Element Atom Hubbard U values by orbital type | | Number s p d f | |------------------------------------------------------------------| |B 1 0.00000 0.00000 0.00000 0.00000 | |B 2 0.00000 0.00000 0.00000 0.00000 | |B 3 0.00000 0.00000 0.00000 0.00000 | |B 4 0.00000 0.00000 0.00000 0.00000 | |B 5 0.00000 0.00000 0.00000 0.00000 | |B 6 0.00000 0.00000 0.00000 0.00000 | |B 7 0.00000 0.00000 0.00000 0.00000 | |B 8 0.00000 0.00000 0.00000 0.00000 | |B 9 0.00000 0.00000 0.00000 0.00000 | |B 10 0.00000 0.00000 0.00000 0.00000 | |B 11 0.00000 0.00000 0.00000 0.00000 | |B 12 0.00000 0.00000 0.00000 0.00000 | |B 13 0.00000 0.00000 0.00000 0.00000 | |B 14 0.00000 0.00000 0.00000 0.00000 | |B 15 0.00000 0.00000 0.00000 0.00000 | |B 16 0.00000 0.00000 0.00000 0.00000 | |B 17 0.00000 0.00000 0.00000 0.00000 | |B 18 0.00000 0.00000 0.00000 0.00000 | |B 19 0.00000 0.00000 0.00000 0.00000 | |B 20 0.00000 0.00000 0.00000 0.00000 | |B 21 0.00000 0.00000 0.00000 0.00000 | |B 22 0.00000 0.00000 0.00000 0.00000 | |B 23 0.00000 0.00000 0.00000 0.00000 | |B 24 0.00000 0.00000 0.00000 0.00000 | |B 25 0.00000 0.00000 0.00000 0.00000 | |B 26 0.00000 0.00000 0.00000 0.00000 | |B 27 0.00000 0.00000 0.00000 0.00000 | |B 28 0.00000 0.00000 0.00000 0.00000 | |B 29 0.00000 0.00000 0.00000 0.00000 | |B 30 0.00000 0.00000 0.00000 0.00000 | |B 31 0.00000 0.00000 0.00000 0.00000 | |B 32 0.00000 0.00000 0.00000 0.00000 | |B 33 0.00000 0.00000 0.00000 0.00000 | |B 34 0.00000 0.00000 0.00000 0.00000 | |B 35 0.00000 0.00000 0.00000 0.00000 | |B 36 0.00000 0.00000 0.00000 0.00000 | |B 37 0.00000 0.00000 0.00000 0.00000 | |B 38 0.00000 0.00000 0.00000 0.00000 | |B 39 0.00000 0.00000 0.00000 0.00000 | |B 40 0.00000 0.00000 0.00000 0.00000 | |B 41 0.00000 0.00000 0.00000 0.00000 | |B 42 0.00000 0.00000 0.00000 0.00000 | |B 43 0.00000 0.00000 0.00000 0.00000 | |B 44 0.00000 0.00000 0.00000 0.00000 | |B 45 0.00000 0.00000 0.00000 0.00000 | |B 46 0.00000 0.00000 0.00000 0.00000 | |B 47 0.00000 0.00000 0.00000 0.00000 | |B 48 0.00000 0.00000 0.00000 0.00000 | |B 49 0.00000 0.00000 0.00000 0.00000 | |B 50 0.00000 0.00000 0.00000 0.00000 | |B 51 0.00000 0.00000 0.00000 0.00000 | |B 52 0.00000 0.00000 0.00000 0.00000 | |B 53 0.00000 0.00000 0.00000 0.00000 | |B 54 0.00000 0.00000 0.00000 0.00000 | |B 55 0.00000 0.00000 0.00000 0.00000 | |B 56 0.00000 0.00000 0.00000 0.00000 | |B 57 0.00000 0.00000 0.00000 0.00000 | |B 58 0.00000 0.00000 0.00000 0.00000 | |B 59 0.00000 0.00000 0.00000 0.00000 | |B 60 0.00000 0.00000 0.00000 0.00000 | |B 61 0.00000 0.00000 0.00000 0.00000 | |B 62 0.00000 0.00000 0.00000 0.00000 | |B 63 0.00000 0.00000 0.00000 0.00000 | |B 64 0.00000 0.00000 0.00000 0.00000 | |Fe 1 0.00000 0.00000 4.10000 0.00000 | |Fe 2 0.00000 0.00000 4.10000 0.00000 | |Fe 3 0.00000 0.00000 4.10000 0.00000 | |Fe 4 0.00000 0.00000 4.10000 0.00000 | |Fe 5 0.00000 0.00000 4.10000 0.00000 | |Fe 6 0.00000 0.00000 4.10000 0.00000 | |Fe 7 0.00000 0.00000 4.10000 0.00000 | |Fe 8 0.00000 0.00000 4.10000 0.00000 | |Fe 9 0.00000 0.00000 4.10000 0.00000 | |Fe 10 0.00000 0.00000 4.10000 0.00000 | |Fe 11 0.00000 0.00000 4.10000 0.00000 | |Fe 12 0.00000 0.00000 4.10000 0.00000 | |Fe 13 0.00000 0.00000 4.10000 0.00000 | |Fe 14 0.00000 0.00000 4.10000 0.00000 | |Fe 15 0.00000 0.00000 4.10000 0.00000 | |Fe 16 0.00000 0.00000 4.10000 0.00000 | |Fe 17 0.00000 0.00000 4.10000 0.00000 | |Fe 18 0.00000 0.00000 4.10000 0.00000 | |Fe 19 0.00000 0.00000 4.10000 0.00000 | |Fe 20 0.00000 0.00000 4.10000 0.00000 | |Fe 21 0.00000 0.00000 4.10000 0.00000 | |Fe 22 0.00000 0.00000 4.10000 0.00000 | |Fe 23 0.00000 0.00000 4.10000 0.00000 | |Fe 24 0.00000 0.00000 4.10000 0.00000 | |Fe 25 0.00000 0.00000 4.10000 0.00000 | |Fe 26 0.00000 0.00000 4.10000 0.00000 | |Fe 27 0.00000 0.00000 4.10000 0.00000 | |Fe 28 0.00000 0.00000 4.10000 0.00000 | |Fe 29 0.00000 0.00000 4.10000 0.00000 | |Fe 30 0.00000 0.00000 4.10000 0.00000 | |Fe 31 0.00000 0.00000 4.10000 0.00000 | |Fe 32 0.00000 0.00000 4.10000 0.00000 | xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx Files used for pseudopotentials: B B_00PBE.usp Fe Fe_00PBE.uspcc ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 5 5 6 Number of kpoints used = 150 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.400000 0.400000 0.416667 0.0066667 + + 2 0.400000 0.400000 0.250000 0.0066667 + + 3 0.400000 0.400000 0.083333 0.0066667 + + 4 0.400000 0.400000 -0.083333 0.0066667 + + 5 0.400000 0.400000 -0.250000 0.0066667 + + 6 0.400000 0.400000 -0.416667 0.0066667 + + 7 0.400000 0.200000 0.416667 0.0066667 + + 8 0.400000 0.200000 0.250000 0.0066667 + + 9 0.400000 0.200000 0.083333 0.0066667 + + 10 0.400000 0.200000 -0.083333 0.0066667 + + 11 0.400000 0.200000 -0.250000 0.0066667 + + 12 0.400000 0.200000 -0.416667 0.0066667 + + 13 0.400000 0.000000 0.416667 0.0066667 + + 14 0.400000 0.000000 0.250000 0.0066667 + + 15 0.400000 0.000000 0.083333 0.0066667 + + 16 0.400000 0.000000 -0.083333 0.0066667 + + 17 0.400000 0.000000 -0.250000 0.0066667 + + 18 0.400000 0.000000 -0.416667 0.0066667 + + 19 0.400000 -0.200000 0.416667 0.0066667 + + 20 0.400000 -0.200000 0.250000 0.0066667 + + 21 0.400000 -0.200000 0.083333 0.0066667 + + 22 0.400000 -0.200000 -0.083333 0.0066667 + + 23 0.400000 -0.200000 -0.250000 0.0066667 + + 24 0.400000 -0.200000 -0.416667 0.0066667 + + 25 0.400000 -0.400000 0.416667 0.0066667 + + 26 0.400000 -0.400000 0.250000 0.0066667 + + 27 0.400000 -0.400000 0.083333 0.0066667 + + 28 0.400000 -0.400000 -0.083333 0.0066667 + + 29 0.400000 -0.400000 -0.250000 0.0066667 + + 30 0.400000 -0.400000 -0.416667 0.0066667 + + 31 0.200000 0.400000 0.416667 0.0066667 + + 32 0.200000 0.400000 0.250000 0.0066667 + + 33 0.200000 0.400000 0.083333 0.0066667 + + 34 0.200000 0.400000 -0.083333 0.0066667 + + 35 0.200000 0.400000 -0.250000 0.0066667 + + 36 0.200000 0.400000 -0.416667 0.0066667 + + 37 0.200000 0.200000 0.416667 0.0066667 + + 38 0.200000 0.200000 0.250000 0.0066667 + + 39 0.200000 0.200000 0.083333 0.0066667 + + 40 0.200000 0.200000 -0.083333 0.0066667 + + 41 0.200000 0.200000 -0.250000 0.0066667 + + 42 0.200000 0.200000 -0.416667 0.0066667 + + 43 0.200000 0.000000 0.416667 0.0066667 + + 44 0.200000 0.000000 0.250000 0.0066667 + + 45 0.200000 0.000000 0.083333 0.0066667 + + 46 0.200000 0.000000 -0.083333 0.0066667 + + 47 0.200000 0.000000 -0.250000 0.0066667 + + 48 0.200000 0.000000 -0.416667 0.0066667 + + 49 0.200000 -0.200000 0.416667 0.0066667 + + 50 0.200000 -0.200000 0.250000 0.0066667 + + 51 0.200000 -0.200000 0.083333 0.0066667 + + 52 0.200000 -0.200000 -0.083333 0.0066667 + + 53 0.200000 -0.200000 -0.250000 0.0066667 + + 54 0.200000 -0.200000 -0.416667 0.0066667 + + 55 0.200000 -0.400000 0.416667 0.0066667 + + 56 0.200000 -0.400000 0.250000 0.0066667 + + 57 0.200000 -0.400000 0.083333 0.0066667 + + 58 0.200000 -0.400000 -0.083333 0.0066667 + + 59 0.200000 -0.400000 -0.250000 0.0066667 + + 60 0.200000 -0.400000 -0.416667 0.0066667 + + 61 0.000000 0.400000 0.416667 0.0066667 + + 62 0.000000 0.400000 0.250000 0.0066667 + + 63 0.000000 0.400000 0.083333 0.0066667 + + 64 0.000000 0.400000 -0.083333 0.0066667 + + 65 0.000000 0.400000 -0.250000 0.0066667 + + 66 0.000000 0.400000 -0.416667 0.0066667 + + 67 0.000000 0.200000 0.416667 0.0066667 + + 68 0.000000 0.200000 0.250000 0.0066667 + + 69 0.000000 0.200000 0.083333 0.0066667 + + 70 0.000000 0.200000 -0.083333 0.0066667 + + 71 0.000000 0.200000 -0.250000 0.0066667 + + 72 0.000000 0.200000 -0.416667 0.0066667 + + 73 0.000000 0.000000 0.416667 0.0066667 + + 74 0.000000 0.000000 0.250000 0.0066667 + + 75 0.000000 0.000000 0.083333 0.0066667 + + 76 0.000000 0.000000 -0.083333 0.0066667 + + 77 0.000000 0.000000 -0.250000 0.0066667 + + 78 0.000000 0.000000 -0.416667 0.0066667 + + 79 0.000000 -0.200000 0.416667 0.0066667 + + 80 0.000000 -0.200000 0.250000 0.0066667 + + 81 0.000000 -0.200000 0.083333 0.0066667 + + 82 0.000000 -0.200000 -0.083333 0.0066667 + + 83 0.000000 -0.200000 -0.250000 0.0066667 + + 84 0.000000 -0.200000 -0.416667 0.0066667 + + 85 0.000000 -0.400000 0.416667 0.0066667 + + 86 0.000000 -0.400000 0.250000 0.0066667 + + 87 0.000000 -0.400000 0.083333 0.0066667 + + 88 0.000000 -0.400000 -0.083333 0.0066667 + + 89 0.000000 -0.400000 -0.250000 0.0066667 + + 90 0.000000 -0.400000 -0.416667 0.0066667 + + 91 -0.200000 0.400000 0.416667 0.0066667 + + 92 -0.200000 0.400000 0.250000 0.0066667 + + 93 -0.200000 0.400000 0.083333 0.0066667 + + 94 -0.200000 0.400000 -0.083333 0.0066667 + + 95 -0.200000 0.400000 -0.250000 0.0066667 + + 96 -0.200000 0.400000 -0.416667 0.0066667 + + 97 -0.200000 0.200000 0.416667 0.0066667 + + 98 -0.200000 0.200000 0.250000 0.0066667 + + 99 -0.200000 0.200000 0.083333 0.0066667 + + 100 -0.200000 0.200000 -0.083333 0.0066667 + + 101 -0.200000 0.200000 -0.250000 0.0066667 + + 102 -0.200000 0.200000 -0.416667 0.0066667 + + 103 -0.200000 0.000000 0.416667 0.0066667 + + 104 -0.200000 0.000000 0.250000 0.0066667 + + 105 -0.200000 0.000000 0.083333 0.0066667 + + 106 -0.200000 0.000000 -0.083333 0.0066667 + + 107 -0.200000 0.000000 -0.250000 0.0066667 + + 108 -0.200000 0.000000 -0.416667 0.0066667 + + 109 -0.200000 -0.200000 0.416667 0.0066667 + + 110 -0.200000 -0.200000 0.250000 0.0066667 + + 111 -0.200000 -0.200000 0.083333 0.0066667 + + 112 -0.200000 -0.200000 -0.083333 0.0066667 + + 113 -0.200000 -0.200000 -0.250000 0.0066667 + + 114 -0.200000 -0.200000 -0.416667 0.0066667 + + 115 -0.200000 -0.400000 0.416667 0.0066667 + + 116 -0.200000 -0.400000 0.250000 0.0066667 + + 117 -0.200000 -0.400000 0.083333 0.0066667 + + 118 -0.200000 -0.400000 -0.083333 0.0066667 + + 119 -0.200000 -0.400000 -0.250000 0.0066667 + + 120 -0.200000 -0.400000 -0.416667 0.0066667 + + 121 -0.400000 0.400000 0.416667 0.0066667 + + 122 -0.400000 0.400000 0.250000 0.0066667 + + 123 -0.400000 0.400000 0.083333 0.0066667 + + 124 -0.400000 0.400000 -0.083333 0.0066667 + + 125 -0.400000 0.400000 -0.250000 0.0066667 + + 126 -0.400000 0.400000 -0.416667 0.0066667 + + 127 -0.400000 0.200000 0.416667 0.0066667 + + 128 -0.400000 0.200000 0.250000 0.0066667 + + 129 -0.400000 0.200000 0.083333 0.0066667 + + 130 -0.400000 0.200000 -0.083333 0.0066667 + + 131 -0.400000 0.200000 -0.250000 0.0066667 + + 132 -0.400000 0.200000 -0.416667 0.0066667 + + 133 -0.400000 0.000000 0.416667 0.0066667 + + 134 -0.400000 0.000000 0.250000 0.0066667 + + 135 -0.400000 0.000000 0.083333 0.0066667 + + 136 -0.400000 0.000000 -0.083333 0.0066667 + + 137 -0.400000 0.000000 -0.250000 0.0066667 + + 138 -0.400000 0.000000 -0.416667 0.0066667 + + 139 -0.400000 -0.200000 0.416667 0.0066667 + + 140 -0.400000 -0.200000 0.250000 0.0066667 + + 141 -0.400000 -0.200000 0.083333 0.0066667 + + 142 -0.400000 -0.200000 -0.083333 0.0066667 + + 143 -0.400000 -0.200000 -0.250000 0.0066667 + + 144 -0.400000 -0.200000 -0.416667 0.0066667 + + 145 -0.400000 -0.400000 0.416667 0.0066667 + + 146 -0.400000 -0.400000 0.250000 0.0066667 + + 147 -0.400000 -0.400000 0.083333 0.0066667 + + 148 -0.400000 -0.400000 -0.083333 0.0066667 + + 149 -0.400000 -0.400000 -0.250000 0.0066667 + + 150 -0.400000 -0.400000 -0.416667 0.0066667 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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 4447.2 MB 248.1 MB | | Electronic energy minimisation requirements 4888.6 MB 3894.9 MB | | ----------------------------- | | Approx. total storage required per node 9335.8 MB 4143.0 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 390.000eV. Last known process information: =============================== Name: castepexe.exe State: D (disk sleep) Tgid: 20112 Pid: 20112 PPid: 20097 TracerPid: 0 Uid: 1000 1000 1000 1000 Gid: 1000 1000 1000 1000 FDSize: 64 Groups: 4 24 27 30 46 112 113 1000 VmPeak: 8767616 kB VmSize: 8767616 kB VmLck: 0 kB VmPin: 0 kB VmHWM: 4665208 kB VmRSS: 4552628 kB VmData: 8622784 kB VmStk: 180 kB VmExe: 47148 kB VmLib: 9128 kB VmPTE: 13748 kB VmSwap: 2389792 kB Threads: 2 SigQ: 0/289393 SigPnd: 0000000000000000 ShdPnd: 0000000000000000 SigBlk: 0000000000000000 SigIgn: 0000000001000000 SigCgt: 00000001c00054ef CapInh: 0000000000000000 CapPrm: 0000000000000000 CapEff: 0000000000000000 CapBnd: 0000001fffffffff Seccomp: 0 Cpus_allowed: 00000202 Cpus_allowed_list: 1,9 Mems_allowed: 00000000,00000001 Mems_allowed_list: 0 voluntary_ctxt_switches: 8295 nonvoluntary_ctxt_switches: 3532 |
回复此楼» 猜你喜欢
导师想让我从独立一作变成了共一第一
已经有8人回复
-
博士读完未来一定会好吗
已经有23人回复
-
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗
已经有11人回复
-
读博
已经有4人回复
-
JMPT 期刊投稿流程
已经有4人回复
-
心脉受损
已经有5人回复
-
Springer期刊投稿求助
已经有4人回复
-
小论文投稿
已经有3人回复
-
申请2026年博士
已经有6人回复
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
franch: 金币+3, 谢谢回帖交流。。。。 2015-09-15 11:35:37
zhaozecheng: 金币+10, ★★★很有帮助 2015-09-15 19:03:31
感谢参与，应助指数 +1
franch: 金币+3, 谢谢回帖交流。。。。 2015-09-15 11:35:37
zhaozecheng: 金币+10, ★★★很有帮助 2015-09-15 19:03:31
|
1. 建议楼主用导入一个 几个原子的单胞测试一哈软件，确定软件是否可以正常计算。计算参数直接用默认的。 2. 确定软件没问题后，再看看你所需要计算的结构设置的是否合理... 优化失败一般是三种问题：软件问题、结构问题、参数问题 软件问题比较简单，测试一个小体系，如果有问题，重装即可。 结构问题那就的多做文献调研啦，相对来说比较复杂 参数问题这就是软件学习这范畴，多看看教程，掌握几个参数的意义就ok了，其他的很多参数用程序默认的即可 |
2楼2015-09-15 08:46:11
3楼2015-09-15 14:16:22