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[求助]
MS优化KBi(MoO4)2出错
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小女想计算KBi(MoO4)2的拉曼光谱，monoclinic和tetragonal两种结构的都想算一下，从Find it里面导出的结构导入到MS中优化，选用的精度是ultrafine，基组GGA-WC，算了多次，都是出错了，又对NaBi(MoO4)2的结构进行了优化，结果也是出错，下面是错误结果，求高手指导，对于有Bi的结构应该选什么基组好，急求！ +-------------------------------------------------+ | | | 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 Pseudo atomic calculation performed for O:1 2s2 2p4 Converged in 25 iterations to a total energy of -421.4531 eV Pseudo atomic calculation performed for Na:1 2s2 2p6 3s1 Converged in 21 iterations to a total energy of -1149.6832 eV Pseudo atomic calculation performed for Na:2 2s2 2p6 3s1 Converged in 21 iterations to a total energy of -1149.6832 eV Pseudo atomic calculation performed for Mo:1 4d5 5s1 Converged in 22 iterations to a total energy of -208.8109 eV Pseudo atomic calculation performed for Bi:1 5d10 6s2 6p3 Converged in 23 iterations to a total energy of -1844.8670 eV Pseudo atomic calculation performed for Bi:2 5d10 6s2 6p3 Converged in 23 iterations to a total energy of -1844.8670 eV Calculation parallelised over 8 nodes. K-points are distributed over 2 groups, each containing 4 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : 153129.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 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 (214725160) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : PBE with Wu-Cohen exchange 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 : 830.0000 eV size of standard grid : 2.0000 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 : 84.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 42.00 number of down spins : 42.00 treating system as non-spin-polarized number of bands : 42 ********************* 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-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 100 estimated bulk modulus : 25.00 GPa estimated <frequency> : 1668. cm-1 line minimiser tolerance : 0.4000 total energy convergence tolerance : 0.5000E-05 eV/atom max ionic |force| tolerance : 0.1000E-01 eV/A max ionic |displacement| tolerance : 0.5000E-03 A max |stress component| tolerance : 0.2000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) -2.6335000 2.6335000 5.7825000 0.0000000 1.1929344 0.5432932 2.6335000 -2.6335000 5.7825000 1.1929344 0.0000000 0.5432932 2.6335000 2.6335000 -5.7825000 1.1929344 1.1929344 0.0000000 Lattice parameters(A) Cell Angles a = 6.878078 alpha = 134.975227 b = 6.878078 beta = 134.975227 c = 6.878078 gamma = 65.568693 Current cell volume = 160.414004 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 14 Total number of species in cell = 6 Max number of any one species = 8 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O:1 1 0.402100 0.517500 0.587800 x x O:1 2 0.327900 0.932600 1.094900 x x O:1 3 -0.070300 -0.185700 -0.587800 x x O:1 4 -0.162300 -0.767000 -1.094900 x x O:1 5 -0.517500 0.070300 -0.115400 x x O:1 6 -0.932600 0.162300 -0.604700 x x O:1 7 0.185700 -0.402100 0.115400 x x O:1 8 0.767000 -0.327900 0.604700 x x Na:1 1 0.750000 0.250000 0.500000 x x Na:2 1 0.500000 0.500000 1.000000 x x Mo:1 1 0.250000 0.750000 0.500000 x x Mo:1 2 0.000000 0.000000 0.000000 x x Bi:1 1 0.750000 0.250000 0.500000 x x Bi:2 1 0.500000 0.500000 1.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Mixture Fractional coordinates of atoms Components Weights x x atoms u v w x x------------------------------------------------------------------x x 1 0.750000 0.250000 0.500000 Na:1 0.450000 x x Bi:1 0.550000 x x 2 0.500000 0.500000 1.000000 Na:2 0.550000 x x Bi:2 0.450000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O:1 15.9989996 Na:1 22.9899998 Na:2 22.9899998 Mo:1 95.9400024 Bi:1 208.9799957 Bi:2 208.9799957 Electric Quadrupole Moment (Barn) O:1 -0.0255800 Isotope 17 Na:1 0.1040000 Isotope 23 Na:2 0.1040000 Isotope 23 Mo:1 -0.0220000 Isotope 95 Bi:1 -0.5160000 Isotope209 Bi:2 -0.5160000 Isotope209 Files used for pseudopotentials: O:1 O_00PBE_OP.recpot Na:1 Na_00.recpot Na:2 Na_00.recpot Mo:1 Mo_00.recpot Bi:1 Bi_00.recpot Bi:2 Bi_00.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 3 3 4 Number of kpoints used = 18 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.333333 0.333333 0.375000 0.0555556 + + 2 0.333333 0.333333 0.125000 0.0555556 + + 3 0.333333 0.333333 -0.125000 0.0555556 + + 4 0.333333 0.333333 -0.375000 0.0555556 + + 5 0.333333 0.000000 0.375000 0.0555556 + + 6 0.333333 0.000000 0.125000 0.0555556 + + 7 0.333333 0.000000 -0.125000 0.0555556 + + 8 0.333333 0.000000 -0.375000 0.0555556 + + 9 0.333333 -0.333333 0.375000 0.0555556 + + 10 0.333333 -0.333333 0.125000 0.0555556 + + 11 0.333333 -0.333333 -0.125000 0.0555556 + + 12 0.333333 -0.333333 -0.375000 0.0555556 + + 13 0.000000 0.333333 0.375000 0.0555556 + + 14 0.000000 0.333333 0.125000 0.0555556 + + 15 0.000000 0.333333 -0.125000 0.0555556 + + 16 0.000000 0.333333 -0.375000 0.0555556 + + 17 0.000000 0.000000 0.375000 0.0555556 + + 18 0.000000 0.000000 0.125000 0.0555556 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 4 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.192596E-14 ANG Point group of crystal = 10: S4, -4, -4 Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 3 Cell constraints are: 1 1 1 4 4 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 50.1 MB 0.0 MB | | Electronic energy minimisation requirements 38.1 MB 38.1 MB | | ----------------------------- | | Approx. total storage required per node 88.2 MB 38.1 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 820.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -9.23583801E+002 31.90 <-- SCF 1 -6.16437544E+003 4.36732637E+002 143.76 <-- SCF 2 -6.25494371E+003 7.54735587E+000 246.60 <-- SCF 3 -6.26916469E+003 1.18508110E+000 349.94 <-- SCF 4 -6.27254028E+003 2.81299327E-001 487.40 <-- SCF 5 -6.27370615E+003 9.71563285E-002 603.14 <-- SCF 6 -6.27425121E+003 4.54211731E-002 712.52 <-- SCF 7 -6.27458383E+003 2.77189135E-002 858.94 <-- SCF 8 -6.27481330E+003 1.91217258E-002 961.70 <-- SCF 9 -6.27498112E+003 1.39854220E-002 1065.68 <-- SCF 10 -6.27510745E+003 1.05271857E-002 1171.19 <-- SCF 11 -6.27520459E+003 8.09517047E-003 1279.95 <-- SCF 12 -6.27528055E+003 6.33020036E-003 1382.57 <-- SCF 13 -6.27534083E+003 5.02290337E-003 1489.92 <-- SCF 14 -6.27538924E+003 4.03479262E-003 1597.80 <-- SCF 15 -6.27542857E+003 3.27693327E-003 1700.58 <-- SCF 16 -6.27546082E+003 2.68752083E-003 1805.71 <-- SCF 17 -6.27548751E+003 2.22467341E-003 1912.76 <-- SCF 18 -6.27550980E+003 1.85764840E-003 2021.31 <-- SCF 19 -6.27552858E+003 1.56466877E-003 2124.78 <-- SCF 20 -6.27554453E+003 1.32882124E-003 2228.61 <-- SCF 21 -6.27555818E+003 1.13793579E-003 2330.98 <-- SCF 22 -6.27556997E+003 9.82116826E-004 2436.34 <-- SCF 23 -6.27558022E+003 8.54292931E-004 2544.30 <-- SCF 24 -6.27558920E+003 7.48487585E-004 2647.77 <-- SCF 25 -6.27559713E+003 6.60497350E-004 2955.30 <-- SCF 26 -6.27560417E+003 5.86636011E-004 3063.18 <-- SCF 27 -6.27561046E+003 5.24355207E-004 3191.57 <-- SCF 28 -6.27561611E+003 4.71336775E-004 3296.32 <-- SCF 29 -6.27562123E+003 4.26002581E-004 3400.58 <-- SCF 30 -6.27562587E+003 3.86867021E-004 3603.84 <-- SCF 31 -6.27563010E+003 3.52930753E-004 3773.89 <-- SCF 32 -6.27563398E+003 3.23226204E-004 3881.93 <-- SCF 33 -6.27563755E+003 2.97107168E-004 3994.60 <-- SCF 34 -6.27564084E+003 2.73936215E-004 4094.22 <-- SCF 35 -6.27564387E+003 2.53288088E-004 4194.74 <-- SCF 36 -6.27564669E+003 2.34740087E-004 4302.91 <-- SCF 37 -6.27564931E+003 2.18008427E-004 4412.88 <-- SCF 38 -6.27565174E+003 2.02811801E-004 4515.58 <-- SCF 39 -6.27565401E+003 1.88958587E-004 4649.44 <-- SCF 40 -6.27565612E+003 1.76260809E-004 4753.82 <-- SCF 41 -6.27565810E+003 1.64587435E-004 4856.22 <-- SCF 42 -6.27565994E+003 1.53811815E-004 4961.57 <-- SCF 43 -6.27566167E+003 1.43842874E-004 5058.51 <-- SCF 44 -6.27566329E+003 1.34593814E-004 5160.79 <-- SCF 45 -6.27566480E+003 1.25999927E-004 5718.20 <-- SCF 46 -6.27566621E+003 1.17999996E-004 5912.49 <-- SCF 47 -6.27566754E+003 1.10546703E-004 6019.22 <-- SCF 48 -6.27566878E+003 1.03595064E-004 6125.79 <-- SCF 49 -6.27566995E+003 9.71092807E-005 6227.68 <-- SCF 50 -6.27567104E+003 9.10546126E-005 6333.74 <-- SCF 51 -6.27567207E+003 8.54029661E-005 6433.92 <-- SCF 52 -6.27567303E+003 8.01261067E-005 6537.69 <-- SCF 53 -6.27567393E+003 7.52012001E-005 6638.18 <-- SCF 54 -6.27567478E+003 7.06042394E-005 6740.42 <-- SCF 55 -6.27567557E+003 6.63161470E-005 6846.33 <-- SCF 56 -6.27567632E+003 6.23157758E-005 6973.13 <-- SCF 57 -6.27567702E+003 5.85868516E-005 7078.67 <-- SCF 58 -6.27567769E+003 5.51103586E-005 7187.27 <-- SCF 59 -6.27567831E+003 5.18722070E-005 7292.88 <-- SCF 60 -6.27567889E+003 4.88551179E-005 7759.92 <-- SCF 61 -6.27567945E+003 4.60468013E-005 7870.99 <-- SCF 62 -6.27567997E+003 4.34315050E-005 7977.21 <-- SCF 63 -6.27568046E+003 4.09984808E-005 8081.34 <-- SCF 64 -6.27568093E+003 3.87334073E-005 8185.75 <-- SCF 65 -6.27568136E+003 3.66268899E-005 8288.59 <-- SCF 66 -6.27568178E+003 3.46659575E-005 8390.77 <-- SCF 67 -6.27568217E+003 3.28424208E-005 8490.69 <-- SCF 68 -6.27568255E+003 3.11446322E-005 8590.66 <-- SCF 69 -6.27568290E+003 2.95654611E-005 8704.42 <-- SCF 70 -6.27568324E+003 2.80945250E-005 8802.16 <-- SCF 71 -6.27568356E+003 2.67256393E-005 8903.18 <-- SCF 72 -6.27568387E+003 2.54496121E-005 9148.06 <-- SCF 73 -6.27568416E+003 2.42611052E-005 9349.69 <-- SCF 74 -6.27568444E+003 2.31520562E-005 9451.84 <-- SCF 75 -6.27568470E+003 2.21178428E-005 9569.12 <-- SCF 76 -6.27568495E+003 2.11514602E-005 9699.78 <-- SCF 77 -6.27568520E+003 2.02489212E-005 9802.01 <-- SCF 78 -6.27568543E+003 1.94041675E-005 9905.15 <-- SCF 79 -6.27568565E+003 1.86137740E-005 10004.93 <-- SCF 80 -6.27568587E+003 1.78725465E-005 10107.32 <-- SCF 81 -6.27568607E+003 1.71775320E-005 10215.31 <-- SCF 82 -6.27568627E+003 1.65243106E-005 10322.47 <-- SCF 83 -6.27568646E+003 1.59103359E-005 10424.76 <-- SCF 84 -6.27568665E+003 1.53318898E-005 10526.79 <-- SCF 85 -6.27568683E+003 1.47867568E-005 10624.32 <-- SCF 86 -6.27568700E+003 1.42718253E-005 10727.35 <-- SCF 87 -6.27568716E+003 1.37851905E-005 10832.41 <-- SCF 88 -6.27568732E+003 1.33242570E-005 10933.60 <-- SCF 89 -6.27568748E+003 1.28873788E-005 11249.56 <-- SCF 90 -6.27568763E+003 1.24724180E-005 11394.98 <-- SCF 91 -6.27568777E+003 1.20779340E-005 11499.88 <-- SCF 92 -6.27568791E+003 1.17021946E-005 11609.03 <-- SCF 93 -6.27568805E+003 1.13439357E-005 11715.35 <-- SCF 94 -6.27568818E+003 1.10017589E-005 11828.04 <-- SCF 95 -6.27568831E+003 1.06745670E-005 11927.98 <-- SCF 96 -6.27568843E+003 1.03612268E-005 12028.68 <-- SCF 97 -6.27568855E+003 1.00607875E-005 12131.08 <-- SCF 98 -6.27568867E+003 9.77235446E-006 12234.82 <-- SCF 99 -6.27568878E+003 9.49508302E-006 12337.15 <-- SCF 100 -6.27568889E+003 9.22827335E-006 12442.77 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy = -6275.688894615 eV (energy not corrected for finite basis set) ******************************************************** Warning: electronic minimisation did not converge during finite basis set correction. ******************************************************** Checkpoint file cannot be written. |
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2楼2015-03-07 14:21:47