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ms能带计算，迭代到第15步停止不动了
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使用ms中castep模块做能带结构和态密度计算，迭代到第15步停下来了，等了半天也没显示successful completed。看了remote view中的castep文件，也是卡在15步，如下图，但castep还在后台运行，还占用cpu和内存，请问这是什么情况 Job started on host DESKTOP-BHCV10U at Sat Apr 18 14:21:16 2020 +-------------------------------------------------+ | | | 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 8.0 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, J. R. Yates, 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, J. Gale, D. Jochym | | J. Aarons, B. Walker, R. Gillen, D. Jones | | T. Green | | | | Copyright (c) 2000 - 2014 | | | | 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 Dec 04 2014 Code version: 6546 Intel(R) Math Kernel Library Version 11.1.2 Fundamental constants values: CODATA 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for C 2s2 2p2 Converged in 16 iterations to a total energy of -144.3724 eV Pseudo atomic calculation performed for N 2s2 2p3 Converged in 20 iterations to a total energy of -258.7336 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 29 iterations to a total energy of -1556.5138 eV Calculation parallelised over 3 processes. Data is distributed by G-vector(3-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : icsd7.check type of calculation : single point energy stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : on 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 checkpoint writing : both castep_bin and check files output length unit : A output mass unit : amu output time unit : ps output charge unit : e output spin unit : hbar/2 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 (142116982) data distribution : optimal for this architecture optimization strategy : maximize speed(+++) *********************** Exchange-Correlation Parameters *********************** using functional : hybrid HSE06 with screening length (omega) : 0.2079 1/A and sHF fraction (alpha) : 0.2500 k-screen function : Error function k-screen averaging scheme : none - use natural jellium density k-screening update : off Divergence correction : off relativistic treatment : Koelling-Harmon 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 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 264.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 132.0 number of down spins : 132.0 treating system as non-spin-polarized number of bands : 132 ********************* 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. : 0.5000E-04 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 periodic dipole correction : NONE *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 8.3864116 -4.7039676 -0.0000569 0.7492102 0.0000000 0.0000000 0.0000000 9.8279557 0.0000672 0.3585955 0.6393176 0.0000000 0.0000000 0.0000000 7.9532533 0.0000023 -0.0000054 0.7900145 Lattice parameters(A) Cell Angles a = 9.615571 alpha = 89.999608 b = 9.827956 beta = 90.000339 c = 7.953253 gamma = 119.288219 Current cell volume = 655.517334 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 56 Total number of species in cell = 3 Max number of any one species = 32 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x C 1 0.163326 0.067396 0.000000 x x C 2 0.404068 0.067393 0.000000 x x C 3 0.009791 0.255812 0.500000 x x C 4 0.245585 0.255536 0.500000 x x C 5 0.243866 0.488119 0.500000 x x C 6 0.674834 0.086657 0.000000 x x C 7 0.911824 0.086648 0.000000 x x C 8 0.909914 0.319815 -0.000000 x x C 9 0.509949 0.255537 0.500000 x x C 10 0.746018 0.255812 0.500000 x x C 11 0.744253 0.488120 0.500000 x x C 12 0.178592 0.587069 -0.000000 x x C 13 0.427932 0.614203 0.000000 x x C 14 0.406574 0.825503 -0.000000 x x C 15 0.009893 0.755682 0.500000 x x C 16 0.245785 0.755682 0.500000 x x C 17 0.243756 0.987513 0.500000 x x C 18 0.686274 0.614198 0.000000 x x C 19 0.908480 0.587076 0.000000 x x C 20 0.918922 0.825502 -0.000000 x x C 21 0.509784 0.755719 0.500000 x x C 22 0.745932 0.755720 0.500000 x x C 23 0.743881 0.987762 0.500000 x x N 1 -0.003186 -0.010291 -0.000000 x x N 2 0.333463 0.166924 0.500000 x x N 3 0.086531 0.173371 0.500000 x x N 4 0.328207 0.412846 0.500000 x x N 5 0.084621 0.413017 0.500000 x x N 6 0.215026 0.216522 0.000000 x x N 7 0.243601 -0.012795 -0.000000 x x N 8 0.501479 0.216515 0.000000 x x N 9 0.492889 -0.010294 -0.000000 x x N 10 0.833565 0.167129 0.500000 x x N 11 0.586839 0.173371 0.500000 x x N 12 0.828403 0.413020 0.500000 x x N 13 0.584643 0.412844 0.500000 x x N 14 0.750032 0.244148 -0.000000 x x N 15 0.753831 0.007656 0.000000 x x N 16 0.994121 0.244141 -0.000000 x x N 17 -0.002387 0.495219 -0.000000 x x N 18 0.333429 0.666869 0.500000 x x N 19 0.086712 0.673425 0.500000 x x N 20 0.328239 0.912808 0.500000 x x N 21 0.084573 0.912805 0.500000 x x N 22 0.246950 0.742413 0.000000 x x N 23 0.266503 0.514596 -0.000000 x x N 24 0.501898 0.766215 -0.000000 x x N 25 0.525216 0.550429 0.000000 x x N 26 0.833440 0.666869 0.500000 x x N 27 0.586721 0.673444 0.500000 x x N 28 0.828299 0.912894 0.500000 x x N 29 0.584599 0.912890 0.500000 x x N 30 0.764309 0.766216 0.000000 x x N 31 0.748103 0.514601 -0.000000 x x N 32 0.995458 0.742414 -0.000000 x x Ti 1 0.417972 0.335961 -0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU C 12.0109997 N 14.0070000 Ti 47.9000015 Electric Quadrupole Moment (Barn) C 0.0332700 Isotope 11 N 0.0204400 Isotope 14 Ti 0.3020000 Isotope 47 Files used for pseudopotentials: C C_00PBE_OP.recpot N N_00PBE_OP.recpot Ti Ti_00PBE_OP.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 2 with an offset of 0.000 0.000 0.000 Number of kpoints used = 1 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.00000 ANG There are no symmetry operations specified or generated for this cell There are no ionic constraints specified or generated for this cell Point group of crystal = 1: C1, 1, 1 Space group of crystal = 38: Cm2m, C -2 -2 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 PROCESS --------------+ | Memory Disk | | Model and support data 59.1 MB 0.0 MB | | Electronic energy minimisation requirements 56.9 MB 0.0 MB | | Non-local exact exchange data 540.8 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 656.8 MB 0.0 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 5.96636354E+003 1391.62 <-- SCF 1 -1.27308908E+004 3.33879542E+002 10845.12 <-- SCF 2 -1.35875945E+004 1.52982812E+001 17495.48 <-- SCF 3 -1.36476284E+004 1.07203281E+000 24354.02 <-- SCF 4 -1.36600625E+004 2.22036878E-001 32188.20 <-- SCF 5 -1.36638796E+004 6.81626063E-002 38665.42 <-- SCF 6 -1.36662705E+004 4.26953382E-002 44951.20 <-- SCF 7 -1.36673732E+004 1.96920504E-002 51259.92 <-- SCF 8 -1.36677361E+004 6.47956582E-003 57653.94 <-- SCF 9 -1.36678552E+004 2.12684559E-003 63942.03 <-- SCF 10 -1.36678972E+004 7.49449358E-004 70236.80 <-- SCF 11 -1.36679128E+004 2.78782629E-004 76808.25 <-- SCF 12 -1.36679189E+004 1.09025883E-004 82972.11 <-- SCF 13 -1.36679213E+004 4.37637952E-005 89208.36 <-- SCF 14 -1.36679224E+004 1.79530324E-005 96948.53 <-- SCF 15 -1.36679228E+004 7.45113258E-006 103174.47 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -13667.92276876 eV (energy not corrected for finite basis set) Writing analysis data to icsd7.castep_bin Writing model to icsd7.check *********************** Forces *********************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * C 1 0.24317 -0.10492 0.00366 * * C 2 -0.19323 0.11136 0.00403 * * C 3 0.08344 -0.01501 0.00021 * * C 4 -0.03822 0.02634 -0.00003 * * C 5 -0.00184 0.02764 0.00009 * * C 6 0.05234 0.20587 0.00305 * * C 7 0.18635 0.11430 0.00305 * * C 8 -0.11079 -0.22174 0.01330 * * C 9 0.09045 -0.03080 -0.00036 * * C 10 -0.02038 0.02957 0.00071 * * C 11 0.04767 0.00001 -0.00028 * * C 12 -0.04812 0.02136 0.00133 * * C 13 -0.63208 0.49809 0.00048 * * C 14 -0.02420 0.07033 0.00079 * * C 15 0.11612 0.00606 0.00054 * * C 16 -0.02093 0.06795 -0.00069 * * C 17 -0.00405 -0.03431 -0.00024 * * C 18 0.79785 -0.29065 0.00054 * * C 19 0.07319 -0.06786 0.00230 * * C 20 0.08849 0.00380 0.00161 * * C 21 0.09156 0.01648 0.00068 * * C 22 0.00114 0.05341 -0.00016 * * C 23 0.00802 -0.01237 -0.00030 * * N 1 -0.29240 -0.13117 -0.01307 * * N 2 0.01499 0.06784 -0.00065 * * N 3 0.00065 0.01734 0.00001 * * N 4 -0.00316 -0.10211 -0.00043 * * N 5 -0.07661 -0.02914 0.00019 * * N 6 0.49164 -0.11339 0.00333 * * N 7 0.04969 0.09440 0.02091 * * N 8 -0.37046 0.39510 0.00499 * * N 9 0.00435 -0.29384 -0.01363 * * N 10 0.00985 0.05832 0.00054 * * N 11 -0.00025 0.01757 -0.00049 * * N 12 -0.01808 -0.07364 0.00048 * * N 13 -0.11037 -0.03281 -0.00034 * * N 14 0.10137 0.06572 -0.01104 * * N 15 -0.09586 -0.14378 0.00799 * * N 16 -0.03142 0.13518 -0.00971 * * N 17 0.06568 0.15534 -0.00086 * * N 18 0.00751 0.03131 -0.00025 * * N 19 -0.00416 0.00816 0.00023 * * N 20 -0.00842 -0.09157 -0.00087 * * N 21 -0.09764 -0.03036 0.00033 * * N 22 -0.21185 -0.05894 -0.00365 * * N 23 0.43451 -0.00832 0.00246 * * N 24 0.19609 -0.05756 -0.00075 * * N 25 -0.04989 -0.06122 0.00120 * * N 26 -0.01276 0.04190 0.00020 * * N 27 -0.00331 0.00942 0.00004 * * N 28 -0.01354 -0.09441 -0.00013 * * N 29 -0.09731 -0.03601 -0.00037 * * N 30 -0.17131 0.15622 -0.00047 * * N 31 -0.23979 0.37380 0.00357 * * N 32 0.03734 -0.19926 -0.00464 * * Ti 1 -0.29105 -0.54499 -0.01943 * * * ****************************************************** Pseudo atomic calculation performed for C 2s2 2p2 Converged in 16 iterations to a total energy of -144.3724 eV Pseudo atomic calculation performed for N 2s2 2p3 Converged in 20 iterations to a total energy of -258.7336 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 29 iterations to a total energy of -1556.5138 eV Charge spilling parameter for spin component 1 = 1.26% Atomic Populations (Mulliken) ----------------------------- Species Ion s p d f Total Charge (e) ============================================================== C 1 0.92 2.60 0.00 0.00 3.52 0.48 C 2 0.92 2.60 0.00 0.00 3.52 0.48 C 3 0.89 2.54 0.00 0.00 3.43 0.57 C 4 0.90 2.57 0.00 0.00 3.47 0.53 C 5 0.90 2.54 0.00 0.00 3.44 0.56 C 6 0.90 2.54 0.00 0.00 3.44 0.56 C 7 0.90 2.54 0.00 0.00 3.44 0.56 C 8 0.90 2.55 0.00 0.00 3.44 0.56 C 9 0.90 2.57 0.00 0.00 3.47 0.53 C 10 0.89 2.54 0.00 0.00 3.43 0.57 C 11 0.90 2.54 0.00 0.00 3.44 0.56 C 12 0.91 2.53 0.00 0.00 3.44 0.56 C 13 0.90 2.61 0.00 0.00 3.50 0.50 C 14 0.86 2.56 0.00 0.00 3.42 0.58 C 15 0.89 2.53 0.00 0.00 3.42 0.58 C 16 0.89 2.53 0.00 0.00 3.42 0.58 C 17 0.90 2.53 0.00 0.00 3.43 0.57 C 18 0.90 2.61 0.00 0.00 3.50 0.50 C 19 0.91 2.53 0.00 0.00 3.44 0.56 C 20 0.86 2.56 0.00 0.00 3.42 0.58 C 21 0.89 2.54 0.00 0.00 3.43 0.57 C 22 0.89 2.54 0.00 0.00 3.43 0.57 C 23 0.90 2.53 0.00 0.00 3.43 0.57 N 1 1.41 3.95 0.00 0.00 5.37 -0.37 N 2 1.44 3.96 0.00 0.00 5.39 -0.39 N 3 1.53 3.91 0.00 0.00 5.44 -0.44 N 4 1.53 3.93 0.00 0.00 5.46 -0.46 N 5 1.53 3.91 0.00 0.00 5.44 -0.44 N 6 1.64 4.06 0.00 0.00 5.70 -0.70 N 7 1.52 4.03 0.00 0.00 5.54 -0.54 N 8 1.64 4.06 0.00 0.00 5.70 -0.70 N 9 1.41 3.95 0.00 0.00 5.37 -0.37 N 10 1.44 3.94 0.00 0.00 5.38 -0.38 N 11 1.53 3.91 0.00 0.00 5.44 -0.44 N 12 1.53 3.91 0.00 0.00 5.44 -0.44 N 13 1.53 3.93 0.00 0.00 5.46 -0.46 N 14 1.53 3.89 0.00 0.00 5.43 -0.43 N 15 1.51 3.90 0.00 0.00 5.42 -0.42 N 16 1.53 3.89 0.00 0.00 5.43 -0.43 N 17 1.45 3.93 0.00 0.00 5.38 -0.38 N 18 1.44 3.95 0.00 0.00 5.38 -0.38 N 19 1.53 3.91 0.00 0.00 5.44 -0.44 N 20 1.53 3.91 0.00 0.00 5.44 -0.44 N 21 1.53 3.91 0.00 0.00 5.44 -0.44 N 22 1.52 3.93 0.00 0.00 5.45 -0.45 N 23 1.55 3.96 0.00 0.00 5.51 -0.51 N 24 1.55 3.90 0.00 0.00 5.45 -0.45 N 25 1.47 4.22 0.00 0.00 5.69 -0.69 N 26 1.44 3.95 0.00 0.00 5.38 -0.38 N 27 1.53 3.92 0.00 0.00 5.45 -0.45 N 28 1.53 3.91 0.00 0.00 5.44 -0.44 N 29 1.53 3.91 0.00 0.00 5.44 -0.44 N 30 1.55 3.90 0.00 0.00 5.45 -0.45 N 31 1.55 3.96 0.00 0.00 5.51 -0.51 N 32 1.52 3.93 0.00 0.00 5.45 -0.45 Ti 1 2.07 5.74 2.12 0.00 9.92 2.08 ============================================================== Bond Population Length (A) ============================================================ C 2 -- N 8 1.09 1.29697 C 1 -- N 6 1.09 1.29702 C 13 -- N 24 1.04 1.30314 C 18 -- N 30 1.04 1.30319 C 14 -- N 24 1.02 1.30468 C 20 -- N 30 1.02 1.30469 C 7 -- N 15 1.07 1.32541 C 6 -- N 15 1.08 1.32546 C 19 -- N 32 1.09 1.33450 C 12 -- N 22 1.09 1.33456 C 17 -- N 21 1.07 1.33505 C 17 -- N 20 1.07 1.33510 C 4 -- N 3 1.06 1.33521 C 9 -- N 11 1.06 1.33524 C 16 -- N 19 1.06 1.33541 C 15 -- N 19 1.06 1.33544 C 5 -- N 5 1.07 1.33554 C 11 -- N 12 1.07 1.33559 C 23 -- N 29 1.07 1.33587 C 23 -- N 28 1.07 1.33592 C 10 -- N 11 1.06 1.33636 C 3 -- N 3 1.06 1.33638 C 22 -- N 27 1.05 1.33654 C 21 -- N 27 1.06 1.33656 C 11 -- N 13 1.07 1.33860 C 5 -- N 4 1.07 1.33865 C 14 -- N 22 1.07 1.34028 C 20 -- N 32 1.07 1.34030 C 8 -- N 14 1.04 1.34086 C 8 -- N 16 1.04 1.34087 C 19 -- N 31 1.04 1.34565 C 12 -- N 23 1.04 1.34572 C 2 -- N 7 1.08 1.34615 C 1 -- N 7 1.08 1.34616 C 15 -- N 21 1.06 1.34732 C 16 -- N 20 1.06 1.34734 C 21 -- N 29 1.06 1.34770 C 22 -- N 28 1.06 1.34773 C 3 -- N 5 1.05 1.34799 C 10 -- N 12 1.05 1.34801 C 9 -- N 13 1.06 1.34892 C 4 -- N 4 1.06 1.34894 C 6 -- N 14 1.09 1.35039 C 7 -- N 16 1.09 1.35040 C 18 -- N 25 0.91 1.35703 C 13 -- N 25 0.91 1.35703 C 18 -- N 31 1.04 1.37147 C 13 -- N 23 1.03 1.37150 C 2 -- N 9 0.75 1.39656 C 1 -- N 1 0.75 1.39658 C 14 -- N 9 0.79 1.40807 C 20 -- N 1 0.79 1.40811 C 3 -- N 10 0.77 1.47852 C 10 -- N 10 0.77 1.47857 C 21 -- N 18 0.78 1.47962 C 22 -- N 26 0.78 1.47968 C 15 -- N 26 0.77 1.48042 C 16 -- N 18 0.77 1.48047 C 9 -- N 2 0.79 1.48064 C 4 -- N 2 0.79 1.48069 C 8 -- N 17 0.77 1.50350 C 12 -- N 17 0.75 1.51863 C 19 -- N 17 0.75 1.51874 C 7 -- N 1 0.78 1.52882 C 6 -- N 9 0.78 1.52894 C 11 -- N 26 0.75 1.53218 C 5 -- N 18 0.75 1.53218 C 23 -- N 10 0.74 1.53747 C 17 -- N 2 0.74 1.53785 N 6 -- Ti 1 0.52 1.71605 N 8 -- Ti 1 0.52 1.71613 N 25 -- Ti 1 0.06 1.83834 C 18 -- C 20 -0.34 2.18441 C 13 -- C 14 -0.34 2.18447 N 1 -- N 6 -0.30 2.18982 N 8 -- N 9 -0.30 2.18985 N 25 -- N 30 -0.27 2.23891 N 24 -- N 25 -0.27 2.23899 N 9 -- N 24 -0.26 2.24011 N 1 -- N 30 -0.26 2.24013 C 15 -- C 16 -0.29 2.26824 C 3 -- C 4 -0.29 2.26861 C 9 -- C 10 -0.29 2.26862 N 6 -- N 16 -0.19 2.26929 N 8 -- N 14 -0.19 2.26952 C 21 -- C 22 -0.29 2.27069 C 6 -- C 7 -0.29 2.27884 C 18 -- C 19 -0.28 2.27893 C 12 -- C 13 -0.28 2.27900 C 15 -- C 17 -0.28 2.28803 C 16 -- C 17 -0.28 2.28803 C 22 -- C 23 -0.28 2.29022 C 21 -- C 23 -0.28 2.29022 C 3 -- C 5 -0.28 2.29145 C 10 -- C 11 -0.28 2.29146 C 9 -- C 11 -0.27 2.29394 C 4 -- C 5 -0.27 2.29394 C 19 -- C 20 -0.27 2.29580 C 12 -- C 14 -0.27 2.29581 C 6 -- C 8 -0.28 2.30055 C 7 -- C 8 -0.28 2.30060 C 1 -- C 2 -0.24 2.31489 N 23 -- N 25 -0.22 2.33567 N 25 -- N 31 -0.22 2.33571 N 31 -- N 32 -0.17 2.33659 N 22 -- N 23 -0.17 2.33671 N 15 -- N 16 -0.16 2.34226 N 14 -- N 15 -0.16 2.34232 N 20 -- N 21 -0.17 2.34297 N 4 -- N 5 -0.17 2.34304 N 12 -- N 13 -0.17 2.34304 N 28 -- N 29 -0.17 2.34330 N 22 -- N 24 -0.15 2.34592 N 30 -- N 32 -0.15 2.34595 N 14 -- N 16 -0.16 2.34709 N 19 -- N 21 -0.15 2.36274 N 19 -- N 20 -0.15 2.36278 N 27 -- N 29 -0.15 2.36332 N 27 -- N 28 -0.15 2.36336 N 11 -- N 13 -0.15 2.36393 N 3 -- N 4 -0.15 2.36395 N 3 -- N 5 -0.15 2.36427 N 11 -- N 12 -0.15 2.36430 N 7 -- N 9 -0.19 2.38512 N 1 -- N 7 -0.19 2.38513 C 2 -- C 14 -0.23 2.38917 C 1 -- C 20 -0.23 2.38921 N 7 -- N 8 -0.18 2.40000 N 6 -- N 7 -0.18 2.40013 N 23 -- N 24 -0.13 2.40043 N 30 -- N 31 -0.13 2.40047 N 3 -- N 10 -0.19 2.40300 N 10 -- N 11 -0.19 2.40302 N 19 -- N 26 -0.19 2.40449 N 18 -- N 19 -0.19 2.40451 N 18 -- N 27 -0.19 2.40459 N 26 -- N 27 -0.19 2.40462 N 2 -- N 11 -0.19 2.40599 N 2 -- N 3 -0.19 2.40602 N 22 -- N 32 -0.14 2.41825 N 7 -- N 32 -0.14 2.42171 N 7 -- N 22 -0.14 2.42172 N 15 -- N 30 -0.14 2.42374 N 15 -- N 24 -0.14 2.42380 N 9 -- N 22 -0.16 2.42402 N 1 -- N 32 -0.16 2.42406 N 1 -- N 15 -0.19 2.42759 N 9 -- N 15 -0.19 2.42769 N 17 -- N 22 -0.17 2.43954 N 17 -- N 32 -0.17 2.43963 N 5 -- N 10 -0.17 2.44125 N 10 -- N 12 -0.17 2.44127 N 21 -- N 26 -0.17 2.44186 N 18 -- N 20 -0.17 2.44188 N 2 -- N 13 -0.17 2.44201 N 2 -- N 4 -0.17 2.44203 N 18 -- N 29 -0.17 2.44247 N 26 -- N 28 -0.17 2.44248 N 14 -- N 17 -0.18 2.45125 N 16 -- N 17 -0.18 2.45133 N 5 -- N 12 -0.13 2.46370 N 20 -- N 29 -0.13 2.46465 N 21 -- N 28 -0.13 2.46465 N 4 -- N 13 -0.13 2.46579 N 5 -- N 18 -0.17 2.47147 N 12 -- N 26 -0.17 2.47149 N 13 -- N 26 -0.17 2.47233 N 4 -- N 18 -0.17 2.47235 N 2 -- N 21 -0.17 2.47324 N 2 -- N 20 -0.17 2.47326 N 10 -- N 29 -0.17 2.47422 N 10 -- N 28 -0.17 2.47424 C 13 -- C 18 -0.16 2.48413 N 17 -- N 23 -0.16 2.49789 N 17 -- N 31 -0.16 2.49791 N 1 -- N 16 -0.14 2.51331 N 9 -- N 14 -0.14 2.51343 C 1 -- C 7 -0.18 2.51631 C 2 -- C 6 -0.18 2.51637 N 24 -- N 30 -0.08 2.52323 C 3 -- C 10 -0.18 2.53633 C 16 -- C 21 -0.18 2.53832 C 15 -- C 22 -0.18 2.53832 C 4 -- C 9 -0.18 2.54201 C 7 -- N 6 -0.11 2.54718 C 6 -- N 8 -0.11 2.54731 N 12 -- N 19 -0.10 2.54943 N 3 -- N 28 -0.10 2.54945 N 5 -- N 19 -0.10 2.54951 N 11 -- N 29 -0.10 2.54953 N 4 -- N 27 -0.10 2.55139 N 13 -- N 27 -0.10 2.55145 N 11 -- N 20 -0.10 2.55160 N 3 -- N 21 -0.10 2.55168 C 1 -- Ti 1 -0.34 2.57660 C 2 -- Ti 1 -0.34 2.57671 C 12 -- C 19 -0.17 2.59730 C 18 -- N 32 -0.14 2.60021 C 13 -- N 22 -0.14 2.60031 C 7 -- C 20 -0.16 2.60060 C 6 -- C 14 -0.16 2.60069 C 11 -- C 15 -0.16 2.62058 C 5 -- C 16 -0.16 2.62062 C 5 -- C 21 -0.16 2.62206 C 11 -- C 22 -0.16 2.62210 C 3 -- C 23 -0.16 2.62436 C 10 -- C 23 -0.16 2.62439 C 9 -- C 17 -0.15 2.62554 C 4 -- C 17 -0.15 2.62557 C 8 -- C 12 -0.15 2.63326 C 8 -- C 19 -0.16 2.63340 N 16 -- N 23 -0.05 2.66712 N 14 -- N 31 -0.05 2.66713 C 20 -- N 31 -0.11 2.66902 C 14 -- N 23 -0.11 2.66909 C 16 -- N 21 -0.12 2.67012 C 15 -- N 20 -0.12 2.67019 C 10 -- N 13 -0.12 2.67070 C 3 -- N 4 -0.12 2.67075 C 4 -- N 5 -0.12 2.67109 C 9 -- N 12 -0.12 2.67115 C 22 -- N 29 -0.12 2.67153 C 21 -- N 28 -0.12 2.67160 C 8 -- N 15 -0.12 2.67572 C 6 -- N 16 -0.12 2.67807 C 7 -- N 14 -0.12 2.67813 C 13 -- Ti 1 -0.33 2.68900 C 18 -- Ti 1 -0.33 2.68904 C 17 -- N 19 -0.12 2.69224 C 23 -- N 27 -0.12 2.69422 C 5 -- N 3 -0.11 2.69791 C 11 -- N 11 -0.12 2.69791 N 6 -- N 23 -0.11 2.72177 N 8 -- N 31 -0.11 2.72192 C 12 -- N 24 -0.11 2.72197 C 19 -- N 30 -0.11 2.72203 C 14 -- N 7 -0.06 2.72359 C 20 -- N 7 -0.06 2.72360 C 7 -- N 30 -0.07 2.74934 C 6 -- N 24 -0.07 2.74943 N 6 -- N 8 0.06 2.75445 N 23 -- Ti 1 -0.02 2.77583 N 31 -- Ti 1 -0.02 2.77603 C 2 -- N 22 -0.05 2.78609 C 1 -- N 32 -0.05 2.78612 C 13 -- N 30 -0.06 2.82238 C 18 -- N 24 -0.06 2.82254 C 1 -- N 8 -0.05 2.83865 C 2 -- N 6 -0.05 2.83883 C 19 -- N 22 -0.05 2.83930 C 12 -- N 32 -0.05 2.83939 C 3 -- N 12 -0.05 2.84003 C 10 -- N 5 -0.05 2.84006 C 21 -- N 20 -0.05 2.84036 C 22 -- N 21 -0.05 2.84041 C 15 -- N 28 -0.05 2.84180 C 16 -- N 29 -0.05 2.84185 C 9 -- N 4 -0.05 2.84386 C 4 -- N 13 -0.05 2.84391 C 11 -- N 19 -0.04 2.87969 C 5 -- N 19 -0.04 2.87973 C 23 -- N 3 -0.04 2.88144 C 23 -- N 11 -0.04 2.88147 C 5 -- N 27 -0.04 2.88288 C 11 -- N 27 -0.04 2.88291 C 17 -- N 11 -0.04 2.88509 C 17 -- N 3 -0.04 2.88512 C 1 -- N 16 -0.04 2.90337 C 2 -- N 14 -0.04 2.90347 C 20 -- N 15 -0.04 2.91638 C 14 -- N 15 -0.04 2.91645 C 15 -- N 12 -0.03 2.93880 C 16 -- N 5 -0.03 2.93883 C 9 -- N 20 -0.03 2.93944 C 4 -- N 21 -0.03 2.93946 C 21 -- N 4 -0.03 2.94061 C 22 -- N 13 -0.03 2.94063 C 3 -- N 28 -0.03 2.94096 C 10 -- N 29 -0.03 2.94099 C 12 -- N 16 -0.03 2.94212 C 19 -- N 14 -0.03 2.94212 N 7 -- Ti 1 -0.23 2.98942 C 8 -- N 23 -0.03 2.99987 C 8 -- N 31 -0.03 2.99997 ============================================================ Hirshfeld Analysis ------------------ Species Ion Hirshfeld Charge (e) Spin (hbar/2) =================================================== C 1 0.16 0.00 C 2 0.16 0.00 C 3 0.18 0.00 C 4 0.18 0.00 C 5 0.19 0.00 C 6 0.20 0.00 C 7 0.20 0.00 C 8 0.18 0.00 C 9 0.18 0.00 C 10 0.18 0.00 C 11 0.19 0.00 C 12 0.18 0.00 C 13 0.17 0.00 C 14 0.18 0.00 C 15 0.19 0.00 C 16 0.19 0.00 C 17 0.19 0.00 C 18 0.17 0.00 C 19 0.18 0.00 C 20 0.18 0.00 C 21 0.18 0.00 C 22 0.18 0.00 C 23 0.19 0.00 N 1 -0.03 0.00 N 2 -0.05 0.00 N 3 -0.16 0.00 N 4 -0.17 0.00 N 5 -0.16 0.00 N 6 -0.36 0.00 N 7 -0.22 0.00 N 8 -0.36 0.00 N 9 -0.03 0.00 N 10 -0.05 0.00 N 11 -0.16 0.00 N 12 -0.16 0.00 N 13 -0.17 0.00 N 14 -0.15 0.00 N 15 -0.16 0.00 N 16 -0.15 0.00 N 17 -0.05 0.00 N 18 -0.05 0.00 N 19 -0.16 0.00 N 20 -0.16 0.00 N 21 -0.16 0.00 N 22 -0.17 0.00 N 23 -0.17 0.00 N 24 -0.17 0.00 N 25 -0.21 0.00 N 26 -0.05 0.00 N 27 -0.17 0.00 N 28 -0.16 0.00 N 29 -0.16 0.00 N 30 -0.17 0.00 N 31 -0.17 0.00 N 32 -0.17 0.00 Ti 1 0.72 0.00 =================================================== Writing analysis data to icsd7.castep_bin Writing model to icsd7.check A BibTeX formatted list of references used in this run has been written to icsd7.bib Initialisation time = 1.28 s Calculation time = 103793.12 s Finalisation time = 8.89 s Total time = 103803.30 s Overall parallel efficiency rating: Mediocre (55%) Data was distributed by:- G-vector (3-way); efficiency rating: Mediocre (56%) |
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