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leilei024542金蟲(chóng) (小有名氣)
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[求助]
大家?guī)臀铱纯矗业慕Y(jié)果文件有什么問(wèn)題
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+-------------------------------------------------+ | | | 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 x86_64-rhel4-intel11 on Oct 22 2009 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 O 2s2 2p4 Converged in 25 iterations to a total energy of -429.5779 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 34 iterations to a total energy of -1596.2264 eV Calculation parallelised over 40 nodes. K-points are distributed over 2 groups, each containing 20 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : clean.check type of calculation : single point energy 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 (14106508) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Wang (1991) Divergence correction : off DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 440.0000 eV size of standard grid : 2.0000 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 1152. net charge of system : 0.000 net spin of system : 0.000 number of up spins : 576.0 number of down spins : 576.0 treating system as spin-polarized number of bands : 576 ********************* 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-05 eV eigen-energy convergence tolerance : 0.2500E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 500 ************************** 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 : 440.0 eV charge density mixing g-vector : 1.500 1/A spin density mixing g-vector : 1.500 1/A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 5.9310186 0.0000000 0.0000000 1.0593771 0.0000000 0.0000000 0.0000000 13.1280644 0.0000000 0.0000000 0.4786071 0.0000000 0.0000000 0.0000000 28.9694028 0.0000000 0.0000000 0.2168904 Lattice parameters(A) Cell Angles a = 5.931019 alpha = 90.000000 b = 13.128064 beta = 90.000000 c = 28.969403 gamma = 90.000000 Current cell volume = 2255.638651 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 144 Total number of species in cell = 2 Max number of any one species = 96 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.000000 0.000000 -0.004556 x x O 2 0.000000 0.250000 0.110778 x x O 3 0.000000 0.000000 0.225589 x x O 4 0.000000 0.250000 0.340794 x x O 5 0.000000 0.000000 0.454930 x x O 6 0.000000 0.250000 0.570451 x x O 7 0.000000 0.000000 0.084237 x x O 8 0.000000 0.250000 0.199855 x x O 9 0.000000 0.000000 0.314316 x x O 10 0.000000 0.250000 0.429534 x x O 11 0.000000 0.000000 0.543935 x x O 12 0.000000 0.250000 0.659188 x x O 13 0.249968 0.344032 0.036123 x x O 14 0.249997 0.098495 0.154319 x x O 15 0.250011 0.347217 0.270475 x x O 16 0.249979 0.097313 0.384549 x x O 17 0.249985 0.348554 0.500380 x x O 18 0.249982 0.094073 0.618386 x x O 19 0.249968 0.155968 0.036123 x x O 20 0.249997 0.401504 0.154319 x x O 21 0.250011 0.152783 0.270475 x x O 22 0.249979 0.402687 0.384549 x x O 23 0.249985 0.151446 0.500380 x x O 24 0.249982 0.405927 0.618386 x x O 25 0.500000 0.000000 -0.004563 x x O 26 0.500000 0.250000 0.110736 x x O 27 0.500000 0.000000 0.225584 x x O 28 0.500000 0.250000 0.340796 x x O 29 0.500000 0.000000 0.454926 x x O 30 0.500000 0.250000 0.570432 x x O 31 0.500000 0.000000 0.084241 x x O 32 0.500000 0.250000 0.199848 x x O 33 0.500000 0.000000 0.314343 x x O 34 0.500000 0.250000 0.429549 x x O 35 0.500000 0.000000 0.543965 x x O 36 0.500000 0.250000 0.659184 x x O 37 0.750032 0.344032 0.036123 x x O 38 0.750003 0.098495 0.154319 x x O 39 0.749989 0.347217 0.270475 x x O 40 0.750021 0.097313 0.384549 x x O 41 0.750015 0.348554 0.500380 x x O 42 0.750018 0.094073 0.618386 x x O 43 0.750032 0.155968 0.036123 x x O 44 0.750003 0.401505 0.154319 x x O 45 0.749989 0.152783 0.270475 x x O 46 0.750021 0.402687 0.384549 x x O 47 0.750015 0.151446 0.500380 x x O 48 0.750018 0.405927 0.618386 x x O 49 0.000000 0.500000 -0.004556 x x O 50 0.000000 0.750000 0.110778 x x O 51 0.000000 0.500000 0.225589 x x O 52 0.000000 0.750000 0.340794 x x O 53 0.000000 0.500000 0.454930 x x O 54 0.000000 0.750000 0.570451 x x O 55 0.000000 0.500000 0.084237 x x O 56 0.000000 0.750000 0.199855 x x O 57 0.000000 0.500000 0.314316 x x O 58 0.000000 0.750000 0.429534 x x O 59 0.000000 0.500000 0.543935 x x O 60 0.000000 0.750000 0.659189 x x O 61 0.249968 0.844032 0.036123 x x O 62 0.249997 0.598495 0.154319 x x O 63 0.250011 0.847217 0.270475 x x O 64 0.249979 0.597313 0.384549 x x O 65 0.249985 0.848554 0.500380 x x O 66 0.249982 0.594073 0.618386 x x O 67 0.249968 0.655968 0.036123 x x O 68 0.249997 0.901505 0.154319 x x O 69 0.250011 0.652783 0.270476 x x O 70 0.249979 0.902687 0.384549 x x O 71 0.249985 0.651446 0.500381 x x O 72 0.249982 0.905927 0.618386 x x O 73 0.500000 0.500000 -0.004563 x x O 74 0.500000 0.750000 0.110736 x x O 75 0.500000 0.500000 0.225584 x x O 76 0.500000 0.750000 0.340796 x x O 77 0.500000 0.500000 0.454926 x x O 78 0.500000 0.750000 0.570432 x x O 79 0.500000 0.500000 0.084241 x x O 80 0.500000 0.750000 0.199848 x x O 81 0.500000 0.500000 0.314343 x x O 82 0.500000 0.750000 0.429549 x x O 83 0.500000 0.500000 0.543965 x x O 84 0.500000 0.750000 0.659184 x x O 85 0.750032 0.844032 0.036123 x x O 86 0.750003 0.598495 0.154319 x x O 87 0.749989 0.847217 0.270475 x x O 88 0.750021 0.597313 0.384549 x x O 89 0.750015 0.848554 0.500381 x x O 90 0.750018 0.594073 0.618386 x x O 91 0.750032 0.655968 0.036123 x x O 92 0.750003 0.901504 0.154319 x x O 93 0.749989 0.652783 0.270476 x x O 94 0.750021 0.902687 0.384549 x x O 95 0.750015 0.651446 0.500381 x x O 96 0.750018 0.905927 0.618386 x x Ti 1 0.000000 0.250000 0.048518 x x Ti 2 0.000000 0.000001 0.147258 x x Ti 3 0.000000 0.250000 0.276642 x x Ti 4 0.000000 0.000000 0.378496 x x Ti 5 0.000001 0.249999 0.507405 x x Ti 6 0.000000 0.000000 0.606178 x x Ti 7 0.249992 0.000000 0.032241 x x Ti 8 0.249960 0.250002 0.160237 x x Ti 9 0.249967 0.000000 0.265807 x x Ti 10 0.249968 0.250000 0.389308 x x Ti 11 0.249948 -0.000001 0.494562 x x Ti 12 0.249968 0.250000 0.622382 x x Ti 13 0.500000 0.250000 0.048489 x x Ti 14 0.500000 0.000001 0.147277 x x Ti 15 0.500000 0.250000 0.276633 x x Ti 16 0.500000 0.000000 0.378514 x x Ti 17 0.500000 0.249999 0.507388 x x Ti 18 0.500000 0.000000 0.606198 x x Ti 19 0.750009 0.000000 0.032241 x x Ti 20 0.750039 0.250001 0.160237 x x Ti 21 0.750032 0.000000 0.265807 x x Ti 22 0.750031 0.250000 0.389308 x x Ti 23 0.750053 0.000000 0.494562 x x Ti 24 0.750032 0.250000 0.622382 x x Ti 25 0.000000 0.750000 0.048518 x x Ti 26 0.000000 0.500001 0.147258 x x Ti 27 0.000000 0.750000 0.276642 x x Ti 28 0.000000 0.500000 0.378496 x x Ti 29 0.000000 0.749999 0.507405 x x Ti 30 0.000000 0.500000 0.606178 x x Ti 31 0.249992 0.500000 0.032241 x x Ti 32 0.249960 0.750001 0.160237 x x Ti 33 0.249967 0.500000 0.265807 x x Ti 34 0.249968 0.750000 0.389308 x x Ti 35 0.249948 0.499999 0.494562 x x Ti 36 0.249968 0.750000 0.622382 x x Ti 37 0.500000 0.750000 0.048489 x x Ti 38 0.500000 0.500001 0.147277 x x Ti 39 0.500000 0.750000 0.276633 x x Ti 40 0.500000 0.500000 0.378514 x x Ti 41 0.500001 0.749999 0.507388 x x Ti 42 0.500000 0.500000 0.606198 x x Ti 43 0.750009 0.500000 0.032241 x x Ti 44 0.750039 0.750002 0.160237 x x Ti 45 0.750032 0.500000 0.265807 x x Ti 46 0.750031 0.750000 0.389308 x x Ti 47 0.750053 0.499999 0.494562 x x Ti 48 0.750032 0.750000 0.622382 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Ti 47.9000015 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Ti 0.3020000 Isotope 47 Files used for pseudopotentials: O O_00PBE.usp Ti Ti_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 1 Number of kpoints used = 18 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.416667 0.416667 0.000000 0.0555556 + + 2 0.416667 0.250000 0.000000 0.0555556 + + 3 0.416667 0.083333 0.000000 0.0555556 + + 4 0.416667 -0.083333 0.000000 0.0555556 + + 5 0.416667 -0.250000 0.000000 0.0555556 + + 6 0.416667 -0.416667 0.000000 0.0555556 + + 7 0.250000 0.416667 0.000000 0.0555556 + + 8 0.250000 0.250000 0.000000 0.0555556 + + 9 0.250000 0.083333 0.000000 0.0555556 + + 10 0.250000 -0.083333 0.000000 0.0555556 + + 11 0.250000 -0.250000 0.000000 0.0555556 + + 12 0.250000 -0.416667 0.000000 0.0555556 + + 13 0.083333 0.416667 0.000000 0.0555556 + + 14 0.083333 0.250000 0.000000 0.0555556 + + 15 0.083333 0.083333 0.000000 0.0555556 + + 16 0.083333 -0.083333 0.000000 0.0555556 + + 17 0.083333 -0.250000 0.000000 0.0555556 + + 18 0.083333 -0.416667 0.000000 0.0555556 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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 529.9 MB 64.4 MB | | Electronic energy minimisation requirements 545.4 MB 377.0 MB | | ----------------------------- | | Approx. total storage required per node 1075.2 MB 441.4 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 -1.08822306E+005 276.78 <-- SCF 1 -1.15980703E+005 4.97110885E+001 2020.77 <-- SCF 2 -1.19232294E+005 2.25804894E+001 3479.64 <-- SCF 3 -1.19419556E+005 1.30043193E+000 4754.67 <-- SCF 4 -1.19268628E+005 -1.04810749E+000 6288.82 <-- SCF 5 -1.19196337E+005 -5.02020153E-001 7871.71 <-- SCF 6 -1.19197792E+005 1.01028638E-002 9459.32 <-- SCF 7 -1.19198512E+005 4.99856176E-003 10792.84 <-- SCF 8 -1.19197336E+005 -8.16592182E-003 12068.26 <-- SCF 9 -1.19197323E+005 -9.13786930E-005 13443.47 <-- SCF 10 -1.19197278E+005 -3.11391247E-004 14641.05 <-- SCF 11 -1.19197170E+005 -7.50907156E-004 15905.06 <-- SCF 12 -1.19197110E+005 -4.15248516E-004 17163.62 <-- SCF 13 -1.19197041E+005 -4.77360444E-004 18432.99 <-- SCF 14 -1.19196961E+005 -5.57285880E-004 19579.57 <-- SCF 15 -1.19196872E+005 -6.17782640E-004 20819.79 <-- SCF 16 -1.19196847E+005 -1.75609836E-004 22060.07 <-- SCF 17 -1.19196865E+005 1.26690277E-004 23276.39 <-- SCF 18 -1.19196895E+005 2.10658030E-004 24413.80 <-- SCF 19 -1.19196934E+005 2.65112758E-004 25434.88 <-- SCF 20 -1.19196960E+005 1.82707224E-004 26303.11 <-- SCF 21 -1.19196976E+005 1.10064443E-004 27040.39 <-- SCF 22 -1.19196982E+005 3.99497320E-005 27779.96 <-- SCF 23 -1.19196982E+005 3.81246152E-006 28515.86 <-- SCF 24 -1.19196982E+005 5.29315368E-007 29263.97 <-- SCF 25 -1.19196983E+005 2.79535105E-006 30019.63 <-- SCF 26 -1.19196982E+005 -1.85515478E-006 30769.60 <-- SCF 27 -1.19196982E+005 -1.54414828E-007 31496.30 <-- SCF 28 -1.19196982E+005 5.52633027E-008 32180.83 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = 0.245115E-12 2*Integrated |Spin Density| = 0.298292E-02 Final energy = -119196.9823265 eV (energy not corrected for finite basis set) Writing model to clean.check *********************** Forces *********************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * O 1 0.00000 0.00001 0.00171 * * O 2 -0.00001 -0.00001 -0.03976 * * O 3 -0.00001 0.00000 -0.00309 * * O 4 -0.00001 0.00000 -0.01070 * * O 5 0.00000 0.00000 0.01681 * * O 6 0.00000 0.00001 -0.00060 * * O 7 0.00002 0.00000 -0.01076 * * O 8 -0.00002 -0.00001 -0.00781 * * O 9 0.00000 0.00000 0.00896 * * O 10 -0.00001 0.00000 -0.00483 * * O 11 0.00000 0.00000 0.02620 * * O 12 0.00000 0.00003 0.01822 * * O 13 -0.01536 0.00358 -0.00480 * * O 14 -0.01175 0.02163 0.01189 * * O 15 -0.01441 -0.01346 -0.01132 * * O 16 -0.01235 0.00634 0.01997 * * O 17 -0.01480 -0.00028 0.00573 * * O 18 -0.00854 -0.00458 0.02955 * * O 19 -0.01537 -0.00346 -0.00483 * * O 20 -0.01177 -0.02168 0.01188 * * O 21 -0.01441 0.01343 -0.01133 * * O 22 -0.01232 -0.00633 0.01997 * * O 23 -0.01482 0.00031 0.00575 * * O 24 -0.00851 0.00460 0.02955 * * O 25 -0.00001 0.00010 0.00529 * * O 26 0.00001 -0.00001 -0.02097 * * O 27 0.00000 0.00000 0.00226 * * O 28 0.00001 0.00000 -0.00350 * * O 29 0.00000 0.00000 0.02570 * * O 30 0.00001 0.00000 0.01299 * * O 31 -0.00001 0.00001 -0.01181 * * O 32 0.00001 -0.00001 -0.01597 * * O 33 0.00001 0.00000 -0.00028 * * O 34 0.00001 0.00000 -0.02179 * * O 35 0.00000 0.00000 0.01795 * * O 36 0.00000 0.00006 0.00007 * * O 37 0.01536 0.00357 -0.00478 * * O 38 0.01176 0.02165 0.01188 * * O 39 0.01441 -0.01346 -0.01132 * * O 40 0.01235 0.00635 0.01997 * * O 41 0.01481 -0.00028 0.00573 * * O 42 0.00854 -0.00457 0.02956 * * O 43 0.01537 -0.00343 -0.00483 * * O 44 0.01176 -0.02170 0.01187 * * O 45 0.01441 0.01343 -0.01132 * * O 46 0.01232 -0.00635 0.01998 * * O 47 0.01481 0.00032 0.00574 * * O 48 0.00852 0.00460 0.02955 * * O 49 0.00002 0.00001 0.00183 * * O 50 0.00001 0.00000 -0.03976 * * O 51 0.00000 -0.00001 -0.00309 * * O 52 0.00000 0.00000 -0.01073 * * O 53 -0.00001 0.00000 0.01683 * * O 54 -0.00002 -0.00001 -0.00053 * * O 55 0.00000 0.00000 -0.01089 * * O 56 0.00001 0.00000 -0.00783 * * O 57 0.00000 0.00000 0.00898 * * O 58 0.00000 0.00000 -0.00484 * * O 59 -0.00001 0.00000 0.02616 * * O 60 -0.00007 -0.00016 0.01819 * * O 61 -0.01536 0.00345 -0.00482 * * O 62 -0.01176 0.02171 0.01187 * * O 63 -0.01443 -0.01341 -0.01132 * * O 64 -0.01232 0.00633 0.01997 * * O 65 -0.01482 -0.00029 0.00574 * * O 66 -0.00852 -0.00460 0.02956 * * O 67 -0.01536 -0.00356 -0.00479 * * O 68 -0.01176 -0.02165 0.01189 * * O 69 -0.01443 0.01344 -0.01133 * * O 70 -0.01235 -0.00633 0.01998 * * O 71 -0.01482 0.00027 0.00574 * * O 72 -0.00854 0.00457 0.02957 * * O 73 -0.00002 -0.00005 0.00537 * * O 74 -0.00001 0.00000 -0.02097 * * O 75 0.00000 0.00000 0.00226 * * O 76 0.00000 -0.00001 -0.00349 * * O 77 0.00001 0.00001 0.02567 * * O 78 0.00002 0.00001 0.01307 * * O 79 0.00000 0.00000 -0.01201 * * O 80 -0.00001 0.00000 -0.01599 * * O 81 0.00000 0.00000 -0.00022 * * O 82 0.00000 0.00000 -0.02180 * * O 83 0.00001 0.00000 0.01794 * * O 84 0.00004 -0.00002 0.00004 * * O 85 0.01537 0.00343 -0.00481 * * O 86 0.01176 0.02169 0.01187 * * O 87 0.01443 -0.01341 -0.01132 * * O 88 0.01233 0.00633 0.01997 * * O 89 0.01483 -0.00030 0.00573 * * O 90 0.00852 -0.00459 0.02958 * * O 91 0.01535 -0.00356 -0.00477 * * O 92 0.01175 -0.02164 0.01188 * * O 93 0.01443 0.01345 -0.01132 * * O 94 0.01236 -0.00634 0.01997 * * O 95 0.01482 0.00027 0.00573 * * O 96 0.00854 0.00457 0.02958 * * Ti 1 -0.00001 -0.00005 -0.02518 * * Ti 2 0.00000 0.00001 0.02091 * * Ti 3 0.00000 0.00001 -0.02422 * * Ti 4 0.00000 -0.00002 -0.01549 * * Ti 5 0.00000 -0.00002 -0.01242 * * Ti 6 0.00000 -0.00001 0.00820 * * Ti 7 0.01058 -0.00001 -0.01020 * * Ti 8 0.01243 -0.00001 0.01069 * * Ti 9 0.01325 -0.00001 -0.02301 * * Ti 10 0.01416 0.00000 -0.01435 * * Ti 11 0.01742 -0.00003 -0.01259 * * Ti 12 0.01229 -0.00001 0.00295 * * Ti 13 0.00000 -0.00006 -0.01677 * * Ti 14 -0.00001 0.00001 0.01505 * * Ti 15 0.00000 0.00000 -0.01963 * * Ti 16 -0.00001 -0.00001 -0.01622 * * Ti 17 -0.00001 -0.00002 -0.00945 * * Ti 18 0.00000 0.00000 0.00009 * * Ti 19 -0.01059 0.00000 -0.01023 * * Ti 20 -0.01242 0.00000 0.01070 * * Ti 21 -0.01325 0.00000 -0.02300 * * Ti 22 -0.01414 0.00000 -0.01434 * * Ti 23 -0.01743 -0.00004 -0.01259 * * Ti 24 -0.01229 -0.00002 0.00294 * * Ti 25 0.00000 0.00006 -0.02519 * * Ti 26 -0.00001 0.00001 0.02100 * * Ti 27 0.00001 -0.00001 -0.02420 * * Ti 28 0.00000 0.00002 -0.01552 * * Ti 29 0.00001 0.00003 -0.01245 * * Ti 30 0.00000 0.00000 0.00825 * * Ti 31 0.01054 0.00001 -0.01035 * * Ti 32 0.01242 0.00002 0.01071 * * Ti 33 0.01326 0.00000 -0.02300 * * Ti 34 0.01415 0.00001 -0.01436 * * Ti 35 0.01740 0.00001 -0.01259 * * Ti 36 0.01233 0.00001 0.00280 * * Ti 37 0.00000 0.00006 -0.01679 * * Ti 38 0.00000 0.00000 0.01514 * * Ti 39 -0.00001 -0.00001 -0.01963 * * Ti 40 0.00000 0.00002 -0.01628 * * Ti 41 -0.00002 0.00002 -0.00950 * * Ti 42 0.00000 0.00000 0.00012 * * Ti 43 -0.01054 0.00000 -0.01032 * * Ti 44 -0.01241 0.00002 0.01070 * * Ti 45 -0.01326 0.00000 -0.02300 * * Ti 46 -0.01414 0.00000 -0.01436 * * Ti 47 -0.01742 0.00001 -0.01259 * * Ti 48 -0.01232 0.00001 0.00288 * * * ****************************************************** Writing model to clean.check Writing analysis data to clean.castep_bin Initialisation time = 53.79 s Calculation time = 33197.73 s Finalisation time = 61.59 s Total time = 33313.11 s Peak Memory Use = 1881748 kB 我計(jì)算的態(tài)密度，我勾了PDOS怎么沒(méi)給我算啊，只有總DOS，結(jié)果文件我看不懂，到底為什么沒(méi)算啊 |
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ben_ladeng: 金幣+1, 專(zhuān)家考核, 謝謝，請(qǐng)多多來(lái)此板塊答疑哦 2013-03-28 11:14:44
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LZ可以想想，你那么多原子，每個(gè)原子又有那么多軌道，如果選了PDOS就給你顯示，得顯示多少啊…… 所以CASTEP只給你顯示你想看的PDOS，具體的使用方法可搜索本區(qū)過(guò)去的帖子，很多討論這個(gè)操作過(guò)程的。 |
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